#------------------------------------------------------------------------------
#$Date: 2019-11-24 10:54:38 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237700 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/74/7237485.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_7237485
loop_
_publ_author_name
'Tao, Chen-Lei'
'Ying, Yan-Mei'
'Wang, Hui'
'Chen, Bin'
'Zhu, Gen-Ping'
'Song, Yan-Jiang'
'Liu, Xun-Gao'
'Zhao, Zujin'
'Shen, Liang'
'Tang, Ben Zhong'
_publ_section_title
;
 Nonwoven fabric coated with a tetraphenylethene-based luminescent
 metal--organic framework for selective and sensitive sensing of
 nitrobenzene and ammonia
;
_journal_issue                   45
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              12371
_journal_paper_doi               10.1039/C8TC03587C
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C64 H40 N2 O8 Zn2'
_chemical_formula_sum            'C64 H40 N2 O8 Zn2'
_chemical_formula_weight         1095.72
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-07-10 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.103(2)
_cell_angle_beta                 99.673(2)
_cell_angle_gamma                90.989(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0216(6)
_cell_length_b                   16.0891(7)
_cell_length_c                   20.4898(9)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      3.03
_cell_volume                     4555.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_sigmaI/netI    0.1392
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33772
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.9206
_exptl_absorpt_correction_T_min  0.8818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_density_diffrn    0.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         1.415
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1022
_refine_ls_number_reflns         15177
_refine_ls_number_restraints     8119
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0929
_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)+(0.1264P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2268
_refine_ls_wR_factor_ref         0.2528
_reflns_number_gt                8063
_reflns_number_total             15177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc03587c2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     '-P 1   '
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7237485
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_group
C16 C 1.0854(4) 1.1223(4) 0.4963(3) 0.0352(13) Uani 1 1 d . .
H16A H 1.0420 1.0894 0.4657 0.042 Uiso 1 1 calc R .
C17 C 1.1831(4) 1.1219(4) 0.4912(3) 0.0408(15) Uani 1 1 d . .
H17A H 1.2050 1.0890 0.4582 0.049 Uiso 1 1 calc R .
C18 C 1.2475(4) 1.1694(3) 0.5341(3) 0.0338(13) Uani 1 1 d . .
C19 C 1.2110(4) 1.2126(4) 0.5829(3) 0.0416(15) Uani 1 1 d . .
H19A H 1.2534 1.2440 0.6152 0.050 Uiso 1 1 calc R .
C20 C 1.1130(4) 1.2098(4) 0.5845(3) 0.0446(15) Uani 1 1 d . .
H20A H 1.0894 1.2408 0.6177 0.053 Uiso 1 1 calc R .
C21 C 1.5080(4) 1.2339(4) 0.5488(3) 0.0496(17) Uani 1 1 d . .
H21A H 1.5474 1.2807 0.5645 0.059 Uiso 1 1 calc R .
C22 C 1.4130(5) 1.2370(4) 0.5548(4) 0.0586(19) Uani 1 1 d . .
H22A H 1.3882 1.2833 0.5750 0.070 Uiso 1 1 calc R .
C23 C 1.3537(4) 1.1707(3) 0.5307(3) 0.0292(12) Uani 1 1 d . .
C24 C 1.3934(4) 1.1082(4) 0.4997(4) 0.0559(19) Uani 1 1 d . .
H24A H 1.3538 1.0637 0.4793 0.067 Uiso 1 1 calc R .
C25 C 1.4930(5) 1.1101(4) 0.4981(4) 0.062(2) Uani 1 1 d . .
H25A H 1.5205 1.0649 0.4784 0.074 Uiso 1 1 calc R .
C1' C 0.7671(6) 0.7095(4) 0.0264(3) 0.0341(18) Uani 0.456(2) 1 d PDU 1
C2' C 0.7799(6) 0.6260(4) 0.0326(3) 0.0355(18) Uani 0.456(2) 1 d PDU 1
C3E C 0.7586(4) 0.7649(3) 0.0849(2) 0.037(2) Uani 0.456(2) 1 d PGDU 1
C4E C 0.8206(5) 0.8335(4) 0.0974(2) 0.040(2) Uani 0.456(2) 1 d PGDU 1
H4EA H 0.8655 0.8459 0.0686 0.048 Uiso 0.456(2) 1 calc PR 1
C5E C 0.8171(4) 0.8841(3) 0.1520(2) 0.041(2) Uani 0.456(2) 1 d PGDU 1
H5EA H 0.8594 0.9311 0.1605 0.049 Uiso 0.456(2) 1 calc PR 1
C6E C 0.7515(3) 0.8661(2) 0.19407(18) 0.0369(19) Uani 0.456(2) 1 d PGDU 1
C7E C 0.6895(4) 0.7974(3) 0.1816(2) 0.035(2) Uani 0.456(2) 1 d PGDU 1
H7EA H 0.6447 0.7851 0.2104 0.042 Uiso 0.456(2) 1 calc PR 1
C8E C 0.6931(4) 0.7468(3) 0.1270(3) 0.036(2) Uani 0.456(2) 1 d PGDU 1
H8EA H 0.6507 0.6999 0.1185 0.044 Uiso 0.456(2) 1 calc PR 1
C9E C 0.7718(6) 1.0087(4) 0.3740(2) 0.0262(18) Uani 0.456(2) 1 d PGDU 1
C10E C 0.8544(5) 0.9930(5) 0.3471(3) 0.030(2) Uani 0.456(2) 1 d PGDU 1
H10A H 0.9156 1.0141 0.3683 0.035 Uiso 0.456(2) 1 calc PR 1
C11E C 0.8476(4) 0.9465(4) 0.2892(2) 0.032(2) Uani 0.456(2) 1 d PGDU 1
H11A H 0.9040 0.9357 0.2709 0.039 Uiso 0.456(2) 1 calc PR 1
C12E C 0.7581(4) 0.9157(3) 0.25820(19) 0.033(2) Uani 0.456(2) 1 d PGDU 1
C13E C 0.6755(4) 0.9314(4) 0.2851(3) 0.033(2) Uani 0.456(2) 1 d PGDU 1
H13A H 0.6144 0.9104 0.2639 0.039 Uiso 0.456(2) 1 calc PR 1
C14E C 0.6824(5) 0.9779(4) 0.3429(3) 0.028(2) Uani 0.456(2) 1 d PGDU 1
H14A H 0.6259 0.9887 0.3613 0.034 Uiso 0.456(2) 1 calc PR 1
C15E C 0.7768(10) 1.0606(7) 0.4368(5) 0.0241(19) Uani 0.456(2) 1 d PDU 1
O1E O 0.8597(10) 1.0775(9) 0.4681(7) 0.029(2) Uani 0.456(2) 1 d PDU 1
O2E O 0.6976(10) 1.0792(8) 0.4542(6) 0.028(3) Uani 0.456(2) 1 d PDU 1
C3F C 0.7731(5) 0.7544(3) -0.0377(2) 0.0348(19) Uani 0.456(2) 1 d PGDU 1
C4F C 0.8515(5) 0.7438(4) -0.0703(3) 0.042(2) Uani 0.456(2) 1 d PGDU 1
H4FA H 0.9029 0.7088 -0.0518 0.050 Uiso 0.456(2) 1 calc PR 1
C5F C 0.8547(4) 0.7844(3) -0.1297(2) 0.043(2) Uani 0.456(2) 1 d PGDU 1
H5FA H 0.9082 0.7772 -0.1519 0.052 Uiso 0.456(2) 1 calc PR 1
C6F C 0.7795(4) 0.8357(2) -0.1566(2) 0.0415(19) Uani 0.456(2) 1 d PGDU 1
C7F C 0.7011(4) 0.8463(4) -0.1241(3) 0.045(2) Uani 0.456(2) 1 d PGDU 1
H7FA H 0.6498 0.8814 -0.1425 0.054 Uiso 0.456(2) 1 calc PR 1
C8F C 0.6979(5) 0.8057(4) -0.0647(3) 0.044(2) Uani 0.456(2) 1 d PGDU 1
H8FA H 0.6444 0.8130 -0.0425 0.052 Uiso 0.456(2) 1 calc PR 1
C9F C 0.7965(7) 0.9873(4) -0.3269(3) 0.0359(17) Uani 0.456(2) 1 d PGDU 1
C10F C 0.8802(6) 0.9531(5) -0.2919(3) 0.040(2) Uani 0.456(2) 1 d PGDU 1
H10B H 0.9408 0.9640 -0.3053 0.048 Uiso 0.456(2) 1 calc PR 1
C11F C 0.8751(5) 0.9028(4) -0.2375(3) 0.043(2) Uani 0.456(2) 1 d PGDU 1
H11B H 0.9323 0.8795 -0.2136 0.052 Uiso 0.456(2) 1 calc PR 1
C12F C 0.7864(4) 0.8868(3) -0.2179(2) 0.0425(18) Uani 0.456(2) 1 d PGDU 1
C13F C 0.7027(5) 0.9211(4) -0.2528(3) 0.042(2) Uani 0.456(2) 1 d PGDU 1
H13B H 0.6421 0.9101 -0.2394 0.051 Uiso 0.456(2) 1 calc PR 1
C14F C 0.7078(7) 0.9713(5) -0.3073(3) 0.042(2) Uani 0.456(2) 1 d PGDU 1
H14B H 0.6506 0.9947 -0.3311 0.050 Uiso 0.456(2) 1 calc PR 1
C15F C 0.8000(9) 1.0470(7) -0.3835(5) 0.0337(17) Uani 0.456(2) 1 d PDU 1
O1F O 0.8816(10) 1.0627(9) -0.3996(7) 0.033(3) Uani 0.456(2) 1 d PDU 1
O2F O 0.7199(10) 1.0816(7) -0.4073(6) 0.038(3) Uani 0.456(2) 1 d PDU 1
C3G C 0.7848(5) 0.5799(3) 0.0974(2) 0.0372(18) Uani 0.456(2) 1 d PGDU 1
C4G C 0.8397(5) 0.6100(3) 0.1557(3) 0.039(2) Uani 0.456(2) 1 d PGDU 1
H4GA H 0.8757 0.6605 0.1555 0.047 Uiso 0.456(2) 1 calc PR 1
C5G C 0.8420(5) 0.5662(3) 0.2143(2) 0.041(2) Uani 0.456(2) 1 d PGDU 1
H5GA H 0.8795 0.5867 0.2542 0.049 Uiso 0.456(2) 1 calc PR 1
C6G C 0.7893(4) 0.4922(3) 0.2146(2) 0.0409(18) Uani 0.456(2) 1 d PGDU 1
C7G C 0.7343(5) 0.4621(3) 0.1563(2) 0.046(2) Uani 0.456(2) 1 d PGDU 1
H7GA H 0.6983 0.4116 0.1565 0.056 Uiso 0.456(2) 1 calc PR 1
C8G C 0.7321(5) 0.5060(4) 0.0977(2) 0.046(2) Uani 0.456(2) 1 d PGDU 1
H8GA H 0.6945 0.4854 0.0578 0.055 Uiso 0.456(2) 1 calc PR 1
C9G C 0.7918(7) 0.3436(4) 0.3889(3) 0.0399(18) Uani 0.456(2) 1 d PGDU 1
C10G C 0.7070(6) 0.3524(4) 0.3436(3) 0.045(2) Uani 0.456(2) 1 d PGDU 1
H10C H 0.6492 0.3248 0.3507 0.054 Uiso 0.456(2) 1 calc PR 1
C11G C 0.7068(5) 0.4016(4) 0.2879(3) 0.046(2) Uani 0.456(2) 1 d PGDU 1
H11C H 0.6488 0.4076 0.2569 0.056 Uiso 0.456(2) 1 calc PR 1
C12G C 0.7913(4) 0.4419(3) 0.2775(2) 0.0426(18) Uani 0.456(2) 1 d PGDU 1
C13G C 0.8761(5) 0.4331(4) 0.3228(2) 0.042(2) Uani 0.456(2) 1 d PGDU 1
H13C H 0.9339 0.4607 0.3157 0.050 Uiso 0.456(2) 1 calc PR 1
C14G C 0.8764(6) 0.3839(5) 0.3786(3) 0.041(2) Uani 0.456(2) 1 d PGDU 1
H14C H 0.9343 0.3779 0.4096 0.049 Uiso 0.456(2) 1 calc PR 1
C15G C 0.7923(10) 0.2860(7) 0.4471(5) 0.0370(18) Uani 0.456(2) 1 d PDU 1
O1G O 0.8742(11) 0.2707(10) 0.4825(8) 0.037(2) Uani 0.456(2) 1 d PDU 1
O2G O 0.7126(10) 0.2516(7) 0.4544(6) 0.030(2) Uani 0.456(2) 1 d PDU 1
C3H C 0.7889(5) 0.5712(3) -0.0261(2) 0.0393(19) Uani 0.456(2) 1 d PGDU 1
C4H C 0.8662(5) 0.5180(4) -0.0243(2) 0.045(2) Uani 0.456(2) 1 d PGDU 1
H4HA H 0.9143 0.5153 0.0143 0.054 Uiso 0.456(2) 1 calc PR 1
C5H C 0.8733(4) 0.4686(4) -0.0789(3) 0.044(2) Uani 0.456(2) 1 d PGDU 1
H5HA H 0.9262 0.4321 -0.0777 0.053 Uiso 0.456(2) 1 calc PR 1
C6H C 0.8030(4) 0.4724(3) -0.1354(2) 0.0395(18) Uani 0.456(2) 1 d PGDU 1
C7H C 0.7257(4) 0.5257(4) -0.1372(3) 0.045(2) Uani 0.456(2) 1 d PGDU 1
H7HA H 0.6776 0.5283 -0.1758 0.054 Uiso 0.456(2) 1 calc PR 1
C8H C 0.7186(4) 0.5751(4) -0.0826(3) 0.043(2) Uani 0.456(2) 1 d PGDU 1
H8HA H 0.6657 0.6115 -0.0838 0.052 Uiso 0.456(2) 1 calc PR 1
C9H C 0.8182(8) 0.3165(5) -0.3039(3) 0.0351(18) Uani 0.456(2) 1 d PGDU 1
C10H C 0.9018(7) 0.3549(6) -0.2701(4) 0.039(2) Uani 0.456(2) 1 d PGDU 1
H10D H 0.9620 0.3466 -0.2843 0.046 Uiso 0.456(2) 1 calc PR 1
C11H C 0.8971(6) 0.4054(5) -0.2157(3) 0.040(2) Uani 0.456(2) 1 d PGDU 1
H11D H 0.9542 0.4316 -0.1926 0.048 Uiso 0.456(2) 1 calc PR 1
C12H C 0.8089(5) 0.4174(3) -0.1949(2) 0.0401(18) Uani 0.456(2) 1 d PGDU 1
C13H C 0.7254(6) 0.3791(4) -0.2287(3) 0.042(2) Uani 0.456(2) 1 d PGDU 1
H13D H 0.6651 0.3873 -0.2145 0.051 Uiso 0.456(2) 1 calc PR 1
C14H C 0.7300(7) 0.3286(5) -0.2831(3) 0.040(2) Uani 0.456(2) 1 d PGDU 1
H14D H 0.6729 0.3024 -0.3062 0.047 Uiso 0.456(2) 1 calc PR 1
C15H C 0.8217(11) 0.2593(7) -0.3624(5) 0.0280(19) Uani 0.456(2) 1 d PDU 1
O1H O 0.9028(12) 0.2383(11) -0.3740(7) 0.026(2) Uani 0.456(2) 1 d PDU 1
O2H O 0.7413(12) 0.2317(8) -0.3925(6) 0.030(3) Uani 0.456(2) 1 d PDU 1
C1 C 0.8143(6) 0.7050(4) 0.0326(3) 0.0339(17) Uani 0.544(2) 1 d PDU 2
C2 C 0.8150(6) 0.6206(4) 0.0378(3) 0.0342(17) Uani 0.544(2) 1 d PDU 2
C3A C 0.8125(6) 0.7609(4) 0.0916(3) 0.0372(17) Uani 0.544(2) 1 d PDU 2
C4A C 0.7420(7) 0.8211(6) 0.0892(4) 0.0413(19) Uani 0.544(2) 1 d PDU 2
H4AA H 0.6970 0.8288 0.0496 0.050 Uiso 0.544(2) 1 calc PR 2
C5A C 0.7369(7) 0.8701(6) 0.1442(3) 0.0392(18) Uani 0.544(2) 1 d PDU 2
H5AA H 0.6859 0.9085 0.1427 0.047 Uiso 0.544(2) 1 calc PR 2
C6A C 0.8052(6) 0.8638(5) 0.2018(3) 0.0361(18) Uani 0.544(2) 1 d PDU 2
C7A C 0.8796(7) 0.8083(6) 0.2019(4) 0.042(2) Uani 0.544(2) 1 d PDU 2
H7AA H 0.9291 0.8054 0.2396 0.050 Uiso 0.544(2) 1 calc PR 2
C8A C 0.8832(7) 0.7566(6) 0.1478(3) 0.041(2) Uani 0.544(2) 1 d PDU 2
H8AA H 0.9342 0.7182 0.1493 0.049 Uiso 0.544(2) 1 calc PR 2
C9A C 0.7907(5) 1.0181(4) 0.3706(3) 0.0288(17) Uani 0.544(2) 1 d PGDU 2
C10A C 0.8795(4) 0.9894(5) 0.3594(3) 0.0293(18) Uani 0.544(2) 1 d PGDU 2
H10E H 0.9370 1.0044 0.3889 0.035 Uiso 0.544(2) 1 calc PR 2
C11A C 0.8841(4) 0.9389(5) 0.3050(3) 0.033(2) Uani 0.544(2) 1 d PGDU 2
H11E H 0.9448 0.9192 0.2973 0.039 Uiso 0.544(2) 1 calc PR 2
C12A C 0.8000(4) 0.9170(4) 0.2618(2) 0.0323(18) Uani 0.544(2) 1 d PGDU 2
C13A C 0.7112(4) 0.9457(4) 0.2730(3) 0.036(2) Uani 0.544(2) 1 d PGDU 2
H13E H 0.6537 0.9307 0.2435 0.044 Uiso 0.544(2) 1 calc PR 2
C14A C 0.7065(4) 0.9962(5) 0.3275(3) 0.034(2) Uani 0.544(2) 1 d PGDU 2
H14E H 0.6459 1.0159 0.3351 0.040 Uiso 0.544(2) 1 calc PR 2
C15A C 0.7867(8) 1.0745(6) 0.4302(4) 0.0239(18) Uani 0.544(2) 1 d PDU 2
O1A O 0.8678(9) 1.0959(7) 0.4632(6) 0.030(2) Uani 0.544(2) 1 d PDU 2
O2A O 0.7066(9) 1.0973(6) 0.4412(5) 0.026(2) Uani 0.544(2) 1 d PDU 2
C3B C 0.8108(4) 0.7500(3) -0.03296(19) 0.0368(18) Uani 0.544(2) 1 d PGDU 2
C4B C 0.7428(4) 0.7288(3) -0.0882(2) 0.0403(18) Uani 0.544(2) 1 d PGDU 2
H4BA H 0.6966 0.6856 -0.0855 0.048 Uiso 0.544(2) 1 calc PR 2
C5B C 0.7424(4) 0.7707(3) -0.1475(2) 0.0438(18) Uani 0.544(2) 1 d PGDU 2
H5BA H 0.6959 0.7562 -0.1853 0.053 Uiso 0.544(2) 1 calc PR 2
C6B C 0.8099(3) 0.8340(2) -0.15153(17) 0.0416(18) Uani 0.544(2) 1 d PGDU 2
C7B C 0.8779(4) 0.8552(3) -0.09628(19) 0.046(2) Uani 0.544(2) 1 d PGDU 2
H7BA H 0.9241 0.8984 -0.0990 0.055 Uiso 0.544(2) 1 calc PR 2
C8B C 0.8784(4) 0.8132(3) -0.03700(19) 0.046(2) Uani 0.544(2) 1 d PGDU 2
H8BA H 0.9248 0.8278 0.0008 0.055 Uiso 0.544(2) 1 calc PR 2
C9B C 0.8011(6) 0.9848(4) -0.3257(2) 0.0358(16) Uani 0.544(2) 1 d PGDU 2
C10B C 0.8880(5) 0.9728(4) -0.2831(3) 0.043(2) Uani 0.544(2) 1 d PGDU 2
H10F H 0.9458 0.9988 -0.2920 0.051 Uiso 0.544(2) 1 calc PR 2
C11B C 0.8903(4) 0.9228(4) -0.2277(2) 0.046(2) Uani 0.544(2) 1 d PGDU 2
H11F H 0.9497 0.9147 -0.1986 0.055 Uiso 0.544(2) 1 calc PR 2
C12B C 0.8057(4) 0.8848(2) -0.21471(18) 0.0420(17) Uani 0.544(2) 1 d PGDU 2
C13B C 0.7188(4) 0.8968(3) -0.2572(2) 0.0384(19) Uani 0.544(2) 1 d PGDU 2
H13F H 0.6610 0.8708 -0.2484 0.046 Uiso 0.544(2) 1 calc PR 2
C14B C 0.7165(5) 0.9468(4) -0.3127(2) 0.0366(19) Uani 0.544(2) 1 d PGDU 2
H14F H 0.6572 0.9549 -0.3418 0.044 Uiso 0.544(2) 1 calc PR 2
C15B C 0.8005(8) 1.0443(6) -0.3829(4) 0.0338(16) Uani 0.544(2) 1 d PDU 2
O1B O 0.8817(8) 1.0784(7) -0.3891(6) 0.029(2) Uani 0.544(2) 1 d PDU 2
O2B O 0.7196(7) 1.0603(6) -0.4186(4) 0.0265(19) Uani 0.544(2) 1 d PDU 2
C3C C 0.8084(4) 0.5757(3) 0.10189(19) 0.0368(16) Uani 0.544(2) 1 d PGDU 2
C4C C 0.7467(4) 0.6014(3) 0.1442(2) 0.0395(19) Uani 0.544(2) 1 d PGDU 2
H4CA H 0.7063 0.6478 0.1329 0.047 Uiso 0.544(2) 1 calc PR 2
C5C C 0.7441(4) 0.5591(3) 0.2030(2) 0.0436(19) Uani 0.544(2) 1 d PGDU 2
H5CA H 0.7020 0.5766 0.2319 0.052 Uiso 0.544(2) 1 calc PR 2
C6C C 0.8032(3) 0.4913(2) 0.21951(16) 0.0404(17) Uani 0.544(2) 1 d PGDU 2
C7C C 0.8649(4) 0.4656(3) 0.1772(2) 0.044(2) Uani 0.544(2) 1 d PGDU 2
H7CA H 0.9053 0.4192 0.1885 0.053 Uiso 0.544(2) 1 calc PR 2
C8C C 0.8675(4) 0.5079(3) 0.1184(2) 0.041(2) Uani 0.544(2) 1 d PGDU 2
H8CA H 0.9096 0.4904 0.0895 0.049 Uiso 0.544(2) 1 calc PR 2
C9C C 0.7948(6) 0.3457(3) 0.3942(2) 0.0395(16) Uani 0.544(2) 1 d PGDU 2
C10C C 0.7105(5) 0.3813(4) 0.3616(2) 0.042(2) Uani 0.544(2) 1 d PGDU 2
H10G H 0.6513 0.3726 0.3775 0.050 Uiso 0.544(2) 1 calc PR 2
C11C C 0.7128(4) 0.4296(3) 0.3056(2) 0.043(2) Uani 0.544(2) 1 d PGDU 2
H11G H 0.6552 0.4539 0.2833 0.052 Uiso 0.544(2) 1 calc PR 2
C12C C 0.7995(4) 0.4422(2) 0.28234(17) 0.0437(17) Uani 0.544(2) 1 d PGDU 2
C13C C 0.8838(4) 0.4066(3) 0.3150(2) 0.045(2) Uani 0.544(2) 1 d PGDU 2
H13G H 0.9430 0.4153 0.2991 0.054 Uiso 0.544(2) 1 calc PR 2
C14C C 0.8815(5) 0.3584(4) 0.3709(2) 0.048(2) Uani 0.544(2) 1 d PGDU 2
H14G H 0.9391 0.3341 0.3932 0.057 Uiso 0.544(2) 1 calc PR 2
C15C C 0.7919(8) 0.2881(6) 0.4518(4) 0.0384(17) Uani 0.544(2) 1 d PDU 2
O1C O 0.8712(10) 0.2548(9) 0.4778(7) 0.040(2) Uani 0.544(2) 1 d PDU 2
O2C O 0.7093(9) 0.2715(7) 0.4666(5) 0.036(2) Uani 0.544(2) 1 d PDU 2
C3D C 0.8212(4) 0.5667(3) -0.0216(2) 0.0397(18) Uani 0.544(2) 1 d PGDU 2
C4D C 0.7522(4) 0.5039(3) -0.0389(2) 0.0452(19) Uani 0.544(2) 1 d PGDU 2
H4DA H 0.7032 0.4944 -0.0127 0.054 Uiso 0.544(2) 1 calc PR 2
C5D C 0.7549(4) 0.4550(3) -0.0945(2) 0.0455(19) Uani 0.544(2) 1 d PGDU 2
H5DA H 0.7077 0.4121 -0.1064 0.055 Uiso 0.544(2) 1 calc PR 2
C6D C 0.8265(3) 0.4689(2) -0.13283(18) 0.0402(17) Uani 0.544(2) 1 d PGDU 2
C7D C 0.8955(3) 0.5317(3) -0.1155(2) 0.0390(19) Uani 0.544(2) 1 d PGDU 2
H7DA H 0.9444 0.5411 -0.1417 0.047 Uiso 0.544(2) 1 calc PR 2
C8D C 0.8928(4) 0.5806(3) -0.0599(2) 0.041(2) Uani 0.544(2) 1 d PGDU 2
H8DA H 0.9400 0.6235 -0.0480 0.049 Uiso 0.544(2) 1 calc PR 2
C9D C 0.8237(7) 0.3253(4) -0.3104(3) 0.0347(17) Uani 0.544(2) 1 d PGDU 2
C10D C 0.9110(6) 0.3460(5) -0.2703(3) 0.0382(18) Uani 0.544(2) 1 d PGDU 2
H10H H 0.9702 0.3282 -0.2820 0.046 Uiso 0.544(2) 1 calc PR 2
C11D C 0.9118(5) 0.3927(4) -0.2131(3) 0.0428(19) Uani 0.544(2) 1 d PGDU 2
H11H H 0.9715 0.4068 -0.1857 0.051 Uiso 0.544(2) 1 calc PR 2
C12D C 0.8253(4) 0.4187(3) -0.1959(2) 0.0405(17) Uani 0.544(2) 1 d PGDU 2
C13D C 0.7379(5) 0.3980(4) -0.2360(2) 0.040(2) Uani 0.544(2) 1 d PGDU 2
H13H H 0.6788 0.4158 -0.2242 0.048 Uiso 0.544(2) 1 calc PR 2
C14D C 0.7371(6) 0.3513(4) -0.2932(3) 0.039(2) Uani 0.544(2) 1 d PGDU 2
H14H H 0.6774 0.3372 -0.3206 0.046 Uiso 0.544(2) 1 calc PR 2
C15D C 0.8233(10) 0.2711(7) -0.3714(4) 0.0291(19) Uani 0.544(2) 1 d PDU 2
O1D O 0.9040(10) 0.2504(9) -0.3852(6) 0.035(3) Uani 0.544(2) 1 d PDU 2
O2D O 0.7419(10) 0.2512(7) -0.4036(5) 0.031(2) Uani 0.544(2) 1 d PDU 2
N1 N 1.0492(3) 1.1653(3) 0.5411(2) 0.0271(10) Uani 1 1 d . .
N2 N 1.5503(3) 1.1730(3) 0.5234(2) 0.0311(10) Uani 1 1 d . .
Zn1 Zn 0.90633(4) 1.16577(4) 0.54387(3) 0.02474(18) Uani 1 1 d . .
Zn2 Zn 0.69414(4) 1.16759(4) 0.52275(3) 0.02494(18) 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 0.0033 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
N1 C16 C17 124.2(5) . .
N1 C16 H16A 117.9 . .
C17 C16 H16A 117.9 . .
C18 C17 C16 119.3(5) . .
C18 C17 H17A 120.4 . .
C16 C17 H17A 120.4 . .
C17 C18 C19 117.1(5) . .
C17 C18 C23 121.2(5) . .
C19 C18 C23 121.6(5) . .
C20 C19 C18 119.9(5) . .
C20 C19 H19A 120.1 . .
C18 C19 H19A 120.1 . .
N1 C20 C19 123.1(5) . .
N1 C20 H20A 118.4 . .
C19 C20 H20A 118.4 . .
N2 C21 C22 126.5(6) . .
N2 C21 H21A 116.7 . .
C22 C21 H21A 116.7 . .
C21 C22 C23 117.8(6) . .
C21 C22 H22A 121.1 . .
C23 C22 H22A 121.1 . .
C24 C23 C22 117.7(5) . .
C24 C23 C18 120.6(5) . .
C22 C23 C18 121.5(5) . .
C23 C24 C25 119.6(6) . .
C23 C24 H24A 120.2 . .
C25 C24 H24A 120.2 . .
N2 C25 C24 122.2(6) . .
N2 C25 H25A 118.9 . .
C24 C25 H25A 118.9 . .
C2' C1' C3F 121.9(5) . .
C2' C1' C3E 122.3(5) . .
C3F C1' C3E 115.4(4) . .
C1' C2' C3H 121.9(5) . .
C1' C2' C3G 123.7(5) . .
C3H C2' C3G 114.4(4) . .
C4E C3E C8E 120.0 . .
C4E C3E C1' 118.5(4) . .
C8E C3E C1' 121.5(4) . .
C3E C4E C5E 120.0 . .
C3E C4E H4EA 120.0 . .
C5E C4E H4EA 120.0 . .
C6E C5E C4E 120.0 . .
C6E C5E H5EA 120.0 . .
C4E C5E H5EA 120.0 . .
C5E C6E C7E 120.0 . .
C5E C6E C12E 118.7 . .
C7E C6E C12E 120.8 . .
C8E C7E C6E 120.0 . .
C8E C7E H7EA 120.0 . .
C6E C7E H7EA 120.0 . .
C7E C8E C3E 120.0 . .
C7E C8E H8EA 120.0 . .
C3E C8E H8EA 120.0 . .
C10E C9E C14E 120.0 . .
C10E C9E C15E 121.2(4) . .
C14E C9E C15E 118.8(4) . .
C9E C10E C11E 120.0 . .
C9E C10E H10A 120.0 . .
C11E C10E H10A 120.0 . .
C12E C11E C10E 120.0 . .
C12E C11E H11A 120.0 . .
C10E C11E H11A 120.0 . .
C11E C12E C13E 120.0 . .
C11E C12E C6E 119.4 . .
C13E C12E C6E 120.6 . .
C14E C13E C12E 120.0 . .
C14E C13E H13A 120.0 . .
C12E C13E H13A 120.0 . .
C13E C14E C9E 120.0 . .
C13E C14E H14A 120.0 . .
C9E C14E H14A 120.0 . .
O1E C15E O2E 126.0(8) . .
O1E C15E C9E 116.6(7) . .
O2E C15E C9E 117.3(7) . .
C15E O1E Zn1 130.8(10) . .
C15E O2E Zn2 120.2(9) . .
C4F C3F C8F 120.0 . .
C4F C3F C1' 120.9(4) . .
C8F C3F C1' 119.0(4) . .
C3F C4F C5F 120.0 . .
C3F C4F H4FA 120.0 . .
C5F C4F H4FA 120.0 . .
C4F C5F C6F 120.0 . .
C4F C5F H5FA 120.0 . .
C6F C5F H5FA 120.0 . .
C7F C6F C5F 120.0 . .
C7F C6F C12F 119.2 . .
C5F C6F C12F 120.5 . .
C6F C7F C8F 120.0 . .
C6F C7F H7FA 120.0 . .
C8F C7F H7FA 120.0 . .
C7F C8F C3F 120.0 . .
C7F C8F H8FA 120.0 . .
C3F C8F H8FA 120.0 . .
C10F C9F C14F 120.0 . .
C10F C9F C15F 121.5(4) . .
C14F C9F C15F 118.4(4) . .
C9F C10F C11F 120.0 . .
C9F C10F H10B 120.0 . .
C11F C10F H10B 120.0 . .
C12F C11F C10F 120.0 . .
C12F C11F H11B 120.0 . .
C10F C11F H11B 120.0 . .
C11F C12F C13F 120.0 . .
C11F C12F C6F 121.0 . .
C13F C12F C6F 118.9 . .
C12F C13F C14F 120.0 . .
C12F C13F H13B 120.0 . .
C14F C13F H13B 120.0 . .
C13F C14F C9F 120.0 . .
C13F C14F H14B 120.0 . .
C9F C14F H14B 120.0 . .
O1F C15F O2F 126.1(9) . .
O1F C15F C9F 117.7(8) . .
O2F C15F C9F 116.0(8) . .
C15F O1F Zn1 122.3(10) . 1_554
C15F O2F Zn2 129.1(10) . 1_554
C4G C3G C8G 120.0 . .
C4G C3G C2' 121.6(4) . .
C8G C3G C2' 118.4(4) . .
C5G C4G C3G 120.0 . .
C5G C4G H4GA 120.0 . .
C3G C4G H4GA 120.0 . .
C4G C5G C6G 120.0 . .
C4G C5G H5GA 120.0 . .
C6G C5G H5GA 120.0 . .
C7G C6G C5G 120.0 . .
C7G C6G C12G 118.5 . .
C5G C6G C12G 121.5 . .
C6G C7G C8G 120.0 . .
C6G C7G H7GA 120.0 . .
C8G C7G H7GA 120.0 . .
C7G C8G C3G 120.0 . .
C7G C8G H8GA 120.0 . .
C3G C8G H8GA 120.0 . .
C10G C9G C14G 120.0 . .
C10G C9G C15G 119.3(5) . .
C14G C9G C15G 120.6(5) . .
C11G C10G C9G 120.0 . .
C11G C10G H10C 120.0 . .
C9G C10G H10C 120.0 . .
C10G C11G C12G 120.0 . .
C10G C11G H11C 120.0 . .
C12G C11G H11C 120.0 . .
C11G C12G C13G 120.0 . .
C11G C12G C6G 118.5 . .
C13G C12G C6G 121.5 . .
C12G C13G C14G 120.0 . .
C12G C13G H13C 120.0 . .
C14G C13G H13C 120.0 . .
C13G C14G C9G 120.0 . .
C13G C14G H14C 120.0 . .
C9G C14G H14C 120.0 . .
O2G C15G O1G 124.7(9) . .
O2G C15G C9G 117.7(8) . .
O1G C15G C9G 117.4(8) . .
C15G O1G Zn1 125.9(10) . 1_545
C15G O2G Zn2 126.1(9) . 1_545
C4H C3H C8H 120.0 . .
C4H C3H C2' 120.9(4) . .
C8H C3H C2' 119.1(4) . .
C5H C4H C3H 120.0 . .
C5H C4H H4HA 120.0 . .
C3H C4H H4HA 120.0 . .
C4H C5H C6H 120.0 . .
C4H C5H H5HA 120.0 . .
C6H C5H H5HA 120.0 . .
C7H C6H C5H 120.0 . .
C7H C6H C12H 119.5 . .
C5H C6H C12H 120.5 . .
C6H C7H C8H 120.0 . .
C6H C7H H7HA 120.0 . .
C8H C7H H7HA 120.0 . .
C7H C8H C3H 120.0 . .
C7H C8H H8HA 120.0 . .
C3H C8H H8HA 120.0 . .
C10H C9H C14H 120.0 . .
C10H C9H C15H 121.1(5) . .
C14H C9H C15H 118.9(5) . .
C11H C10H C9H 120.0 . .
C11H C10H H10D 120.0 . .
C9H C10H H10D 120.0 . .
C12H C11H C10H 120.0 . .
C12H C11H H11D 120.0 . .
C10H C11H H11D 120.0 . .
C13H C12H C11H 120.0 . .
C13H C12H C6H 119.6 . .
C11H C12H C6H 120.4 . .
C12H C13H C14H 120.0 . .
C12H C13H H13D 120.0 . .
C14H C13H H13D 120.0 . .
C13H C14H C9H 120.0 . .
C13H C14H H14D 120.0 . .
C9H C14H H14D 120.0 . .
O1H C15H O2H 125.1(8) . .
O1H C15H C9H 118.3(7) . .
O2H C15H C9H 116.4(7) . .
C15H O1H Zn1 117.7(10) . 1_544
C15H O2H Zn2 136.3(11) . 1_544
C2 C1 C3A 122.1(5) . .
C2 C1 C3B 123.0(5) . .
C3A C1 C3B 114.9(4) . .
C1 C2 C3D 120.7(5) . .
C1 C2 C3C 122.8(5) . .
C3D C2 C3C 116.5(4) . .
C8A C3A C4A 118.5(7) . .
C8A C3A C1 121.3(6) . .
C4A C3A C1 120.1(6) . .
C5A C4A C3A 120.5(7) . .
C5A C4A H4AA 119.8 . .
C3A C4A H4AA 119.8 . .
C4A C5A C6A 121.1(7) . .
C4A C5A H5AA 119.4 . .
C6A C5A H5AA 119.4 . .
C7A C6A C5A 117.9(6) . .
C7A C6A C12A 120.7(6) . .
C5A C6A C12A 121.3(6) . .
C6A C7A C8A 121.3(7) . .
C6A C7A H7AA 119.4 . .
C8A C7A H7AA 119.4 . .
C3A C8A C7A 120.3(8) . .
C3A C8A H8AA 119.8 . .
C7A C8A H8AA 119.8 . .
C10A C9A C14A 120.0 . .
C10A C9A C15A 119.5(4) . .
C14A C9A C15A 120.5(4) . .
C9A C10A C11A 120.0 . .
C9A C10A H10E 120.0 . .
C11A C10A H10E 120.0 . .
C12A C11A C10A 120.0 . .
C12A C11A H11E 120.0 . .
C10A C11A H11E 120.0 . .
C11A C12A C13A 120.0 . .
C11A C12A C6A 120.1(4) . .
C13A C12A C6A 119.9(4) . .
C14A C13A C12A 120.0 . .
C14A C13A H13E 120.0 . .
C12A C13A H13E 120.0 . .
C13A C14A C9A 120.0 . .
C13A C14A H14E 120.0 . .
C9A C14A H14E 120.0 . .
O2A C15A O1A 125.5(7) . .
O2A C15A C9A 119.0(6) . .
O1A C15A C9A 115.5(7) . .
C15A O1A Zn1 133.0(9) . .
C15A O2A Zn2 121.5(8) . .
C4B C3B C8B 120.0 . .
C4B C3B C1 121.6(3) . .
C8B C3B C1 118.4(3) . .
C3B C4B C5B 120.0 . .
C3B C4B H4BA 120.0 . .
C5B C4B H4BA 120.0 . .
C6B C5B C4B 120.0 . .
C6B C5B H5BA 120.0 . .
C4B C5B H5BA 120.0 . .
C5B C6B C7B 120.0 . .
C5B C6B C12B 120.6 . .
C7B C6B C12B 119.3 . .
C6B C7B C8B 120.0 . .
C6B C7B H7BA 120.0 . .
C8B C7B H7BA 120.0 . .
C7B C8B C3B 120.0 . .
C7B C8B H8BA 120.0 . .
C3B C8B H8BA 120.0 . .
C10B C9B C14B 120.0 . .
C10B C9B C15B 118.3(4) . .
C14B C9B C15B 121.6(4) . .
C9B C10B C11B 120.0 . .
C9B C10B H10F 120.0 . .
C11B C10B H10F 120.0 . .
C12B C11B C10B 120.0 . .
C12B C11B H11F 120.0 . .
C10B C11B H11F 120.0 . .
C11B C12B C13B 120.0 . .
C11B C12B C6B 118.6 . .
C13B C12B C6B 121.3 . .
C14B C13B C12B 120.0 . .
C14B C13B H13F 120.0 . .
C12B C13B H13F 120.0 . .
C13B C14B C9B 120.0 . .
C13B C14B H14F 120.0 . .
C9B C14B H14F 120.0 . .
O2B C15B O1B 125.0(8) . .
O2B C15B C9B 118.2(7) . .
O1B C15B C9B 116.7(7) . .
C15B O1B Zn1 127.4(8) . 1_554
C15B O2B Zn2 123.9(7) . 1_554
C4C C3C C8C 120.0 . .
C4C C3C C2 122.0(3) . .
C8C C3C C2 118.0(3) . .
C5C C4C C3C 120.0 . .
C5C C4C H4CA 120.0 . .
C3C C4C H4CA 120.0 . .
C6C C5C C4C 120.0 . .
C6C C5C H5CA 120.0 . .
C4C C5C H5CA 120.0 . .
C7C C6C C5C 120.0 . .
C7C C6C C12C 118.9 . .
C5C C6C C12C 121.1 . .
C6C C7C C8C 120.0 . .
C6C C7C H7CA 120.0 . .
C8C C7C H7CA 120.0 . .
C7C C8C C3C 120.0 . .
C7C C8C H8CA 120.0 . .
C3C C8C H8CA 120.0 . .
C10C C9C C14C 120.0 . .
C10C C9C C15C 120.5(4) . .
C14C C9C C15C 119.4(4) . .
C9C C10C C11C 120.0 . .
C9C C10C H10G 120.0 . .
C11C C10C H10G 120.0 . .
C10C C11C C12C 120.0 . .
C10C C11C H11G 120.0 . .
C12C C11C H11G 120.0 . .
C13C C12C C11C 120.0 . .
C13C C12C C6C 118.8 . .
C11C C12C C6C 121.1 . .
C12C C13C C14C 120.0 . .
C12C C13C H13G 120.0 . .
C14C C13C H13G 120.0 . .
C13C C14C C9C 120.0 . .
C13C C14C H14G 120.0 . .
C9C C14C H14G 120.0 . .
O2C C15C O1C 125.5(8) . .
O2C C15C C9C 116.9(7) . .
O1C C15C C9C 117.2(8) . .
C15C O1C Zn1 134.4(10) . 1_545
C15C O2C Zn2 118.4(8) . 1_545
C4D C3D C8D 120.0 . .
C4D C3D C2 119.0(4) . .
C8D C3D C2 121.0(4) . .
C3D C4D C5D 120.0 . .
C3D C4D H4DA 120.0 . .
C5D C4D H4DA 120.0 . .
C4D C5D C6D 120.0 . .
C4D C5D H5DA 120.0 . .
C6D C5D H5DA 120.0 . .
C7D C6D C5D 120.0 . .
C7D C6D C12D 120.2 . .
C5D C6D C12D 119.7 . .
C6D C7D C8D 120.0 . .
C6D C7D H7DA 120.0 . .
C8D C7D H7DA 120.0 . .
C7D C8D C3D 120.0 . .
C7D C8D H8DA 120.0 . .
C3D C8D H8DA 120.0 . .
C10D C9D C14D 120.0 . .
C10D C9D C15D 119.6(4) . .
C14D C9D C15D 120.3(4) . .
C9D C10D C11D 120.0 . .
C9D C10D H10H 120.0 . .
C11D C10D H10H 120.0 . .
C12D C11D C10D 120.0 . .
C12D C11D H11H 120.0 . .
C10D C11D H11H 120.0 . .
C13D C12D C11D 120.0 . .
C13D C12D C6D 120.2 . .
C11D C12D C6D 119.8 . .
C12D C13D C14D 120.0 . .
C12D C13D H13H 120.0 . .
C14D C13D H13H 120.0 . .
C13D C14D C9D 120.0 . .
C13D C14D H14H 120.0 . .
C9D C14D H14H 120.0 . .
O2D C15D O1D 125.8(8) . .
O2D C15D C9D 116.5(7) . .
O1D C15D C9D 117.6(7) . .
C15D O1D Zn1 118.6(9) . 1_544
C15D O2D Zn2 134.6(9) . 1_544
C16 N1 C20 116.4(5) . .
C16 N1 Zn1 122.0(3) . .
C20 N1 Zn1 121.6(4) . .
C21 N2 C25 115.9(5) . .
C21 N2 Zn2 124.7(4) . 1_655
C25 N2 Zn2 119.3(4) . 1_655
O1C Zn1 O1A 80.7(6) 1_565 .
O1C Zn1 O1D 88.2(7) 1_565 1_566
O1A Zn1 O1D 161.9(6) . 1_566
O1C Zn1 N1 97.4(5) 1_565 .
O1A Zn1 N1 95.6(4) . .
O1D Zn1 N1 100.0(4) 1_566 .
O1C Zn1 O1B 155.8(6) 1_565 1_556
O1A Zn1 O1B 97.0(5) . 1_556
O1D Zn1 O1B 87.3(6) 1_566 1_556
N1 Zn1 O1B 106.7(4) . 1_556
O1C Zn1 O1H 96.2(7) 1_565 1_566
O1A Zn1 O1H 163.1(6) . 1_566
O1D Zn1 O1H 8.4(9) 1_566 1_566
N1 Zn1 O1H 101.3(5) . 1_566
O1B Zn1 O1H 78.9(6) 1_556 1_566
O1C Zn1 O1F 155.9(6) 1_565 1_556
O1A Zn1 O1F 88.3(6) . 1_556
O1D Zn1 O1F 96.4(6) 1_566 1_556
N1 Zn1 O1F 105.0(4) . 1_556
O1B Zn1 O1F 9.1(7) 1_556 1_556
O1H Zn1 O1F 88.1(7) 1_566 1_556
O1C Zn1 O1E 88.4(7) 1_565 .
O1A Zn1 O1E 8.8(8) . .
O1D Zn1 O1E 161.3(6) 1_566 .
N1 Zn1 O1E 98.7(4) . .
O1B Zn1 O1E 88.3(6) 1_556 .
O1H Zn1 O1E 158.7(7) 1_566 .
O1F Zn1 O1E 79.6(6) 1_556 .
O1C Zn1 O1G 6.7(10) 1_565 1_565
O1A Zn1 O1G 87.3(6) . 1_565
O1D Zn1 O1G 81.9(7) 1_566 1_565
N1 Zn1 O1G 96.5(5) . 1_565
O1B Zn1 O1G 155.8(6) 1_556 1_565
O1H Zn1 O1G 90.0(8) 1_566 1_565
O1F Zn1 O1G 158.4(6) 1_556 1_565
O1E Zn1 O1G 95.1(7) . 1_565
O1C Zn1 Zn2 75.5(4) 1_565 .
O1A Zn1 Zn2 76.5(4) . .
O1D Zn1 Zn2 87.0(4) 1_566 .
N1 Zn1 Zn2 170.04(12) . .
O1B Zn1 Zn2 80.5(3) 1_556 .
O1H Zn1 Zn2 86.7(5) 1_566 .
O1F Zn1 Zn2 81.1(4) 1_556 .
O1E Zn1 Zn2 74.3(4) . .
O1G Zn1 Zn2 77.3(4) 1_565 .
O2F Zn2 O2G 162.2(6) 1_556 1_565
O2F Zn2 O2E 89.2(5) 1_556 .
O2G Zn2 O2E 88.0(5) 1_565 .
O2F Zn2 N2 95.6(5) 1_556 1_455
O2G Zn2 N2 102.2(4) 1_565 1_455
O2E Zn2 N2 100.9(4) . 1_455
O2F Zn2 O2H 74.9(5) 1_556 1_566
O2G Zn2 O2H 101.5(6) 1_565 1_566
O2E Zn2 O2H 156.1(6) . 1_566
N2 Zn2 O2H 98.4(5) 1_455 1_566
O2F Zn2 O2D 85.8(5) 1_556 1_566
O2G Zn2 O2D 90.7(5) 1_565 1_566
O2E Zn2 O2D 159.7(6) . 1_566
N2 Zn2 O2D 99.2(4) 1_455 1_566
O2H Zn2 O2D 11.0(7) 1_566 1_566
O2F Zn2 O2A 99.8(5) 1_556 .
O2G Zn2 O2A 76.2(5) 1_565 .
O2E Zn2 O2A 12.0(5) . .
N2 Zn2 O2A 105.1(4) 1_455 .
O2H Zn2 O2A 156.4(6) 1_566 .
O2D Zn2 O2A 154.3(5) 1_566 .
O2F Zn2 O2C 161.4(6) 1_556 1_565
O2G Zn2 O2C 11.6(6) 1_565 1_565
O2E Zn2 O2C 99.5(5) . 1_565
N2 Zn2 O2C 98.7(4) 1_455 1_565
O2H Zn2 O2C 91.3(5) 1_566 1_565
O2D Zn2 O2C 80.4(5) 1_566 1_565
O2A Zn2 O2C 87.8(4) . 1_565
O2F Zn2 O2B 11.1(5) 1_556 1_556
O2G Zn2 O2B 158.3(5) 1_565 1_556
O2E Zn2 O2B 78.1(4) . 1_556
N2 Zn2 O2B 96.9(3) 1_455 1_556
O2H Zn2 O2B 85.7(5) 1_566 1_556
O2D Zn2 O2B 96.4(4) 1_566 1_556
O2A Zn2 O2B 88.9(4) . 1_556
O2C Zn2 O2B 164.4(5) 1_565 1_556
O2F Zn2 Zn1 79.5(4) 1_556 .
O2G Zn2 Zn1 82.8(4) 1_565 .
O2E Zn2 Zn1 86.6(4) . .
N2 Zn2 Zn1 171.06(12) 1_455 .
O2H Zn2 Zn1 73.2(5) 1_566 .
O2D Zn2 Zn1 73.1(4) 1_566 .
O2A Zn2 Zn1 83.2(3) . .
O2C Zn2 Zn1 84.7(4) 1_565 .
O2B Zn2 Zn1 79.8(3) 1_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C16 N1 1.321(6) .
C16 C17 1.391(7) .
C16 H16A 0.9500 .
C17 C18 1.371(7) .
C17 H17A 0.9500 .
C18 C19 1.388(7) .
C18 C23 1.503(7) .
C19 C20 1.380(8) .
C19 H19A 0.9500 .
C20 N1 1.345(7) .
C20 H20A 0.9500 .
C21 N2 1.305(7) .
C21 C22 1.360(8) .
C21 H21A 0.9500 .
C22 C23 1.379(8) .
C22 H22A 0.9500 .
C23 C24 1.364(8) .
C24 C25 1.402(9) .
C24 H24A 0.9500 .
C25 N2 1.331(7) .
C25 H25A 0.9500 .
C1' C2' 1.362(9) .
C1' C3F 1.515(6) .
C1' C3E 1.516(6) .
C2' C3H 1.513(6) .
C2' C3G 1.514(6) .
C3E C4E 1.3900 .
C3E C8E 1.3900 .
C4E C5E 1.3900 .
C4E H4EA 0.9500 .
C5E C6E 1.3900 .
C5E H5EA 0.9500 .
C6E C7E 1.3900 .
C6E C12E 1.5248 .
C7E C8E 1.3900 .
C7E H7EA 0.9500 .
C8E H8EA 0.9500 .
C9E C10E 1.3900 .
C9E C14E 1.3900 .
C9E C15E 1.524(7) .
C10E C11E 1.3900 .
C10E H10A 0.9500 .
C11E C12E 1.3900 .
C11E H11A 0.9500 .
C12E C13E 1.3900 .
C13E C14E 1.3900 .
C13E H13A 0.9500 .
C14E H14A 0.9500 .
C15E O1E 1.254(9) .
C15E O2E 1.263(9) .
O1E Zn1 2.116(11) .
O2E Zn2 2.003(11) .
C3F C4F 1.3900 .
C3F C8F 1.3900 .
C4F C5F 1.3900 .
C4F H4FA 0.9500 .
C5F C6F 1.3900 .
C5F H5FA 0.9500 .
C6F C7F 1.3900 .
C6F C12F 1.5183 .
C7F C8F 1.3900 .
C7F H7FA 0.9500 .
C8F H8FA 0.9500 .
C9F C10F 1.3900 .
C9F C14F 1.3900 .
C9F C15F 1.514(7) .
C10F C11F 1.3900 .
C10F H10B 0.9500 .
C11F C12F 1.3900 .
C11F H11B 0.9500 .
C12F C13F 1.3900 .
C13F C14F 1.3900 .
C13F H13B 0.9500 .
C14F H14B 0.9500 .
C15F O1F 1.265(9) .
C15F O2F 1.283(9) .
O1F Zn1 2.081(12) 1_554
O2F Zn2 1.988(11) 1_554
C3G C4G 1.3900 .
C3G C8G 1.3900 .
C4G C5G 1.3900 .
C4G H4GA 0.9500 .
C5G C6G 1.3900 .
C5G H5GA 0.9500 .
C6G C7G 1.3900 .
C6G C12G 1.5188 .
C7G C8G 1.3900 .
C7G H7GA 0.9500 .
C8G H8GA 0.9500 .
C9G C10G 1.3900 .
C9G C14G 1.3900 .
C9G C15G 1.509(7) .
C10G C11G 1.3900 .
C10G H10C 0.9500 .
C11G C12G 1.3900 .
C11G H11C 0.9500 .
C12G C13G 1.3900 .
C13G C14G 1.3900 .
C13G H13C 0.9500 .
C14G H14C 0.9500 .
C15G O2G 1.270(9) .
C15G O1G 1.279(9) .
O1G Zn1 2.116(12) 1_545
O2G Zn2 1.993(11) 1_545
C3H C4H 1.3900 .
C3H C8H 1.3900 .
C4H C5H 1.3900 .
C4H H4HA 0.9500 .
C5H C6H 1.3900 .
C5H H5HA 0.9500 .
C6H C7H 1.3900 .
C6H C12H 1.5197 .
C7H C8H 1.3900 .
C7H H7HA 0.9500 .
C8H H8HA 0.9500 .
C9H C10H 1.3900 .
C9H C14H 1.3900 .
C9H C15H 1.518(7) .
C10H C11H 1.3900 .
C10H H10D 0.9500 .
C11H C12H 1.3900 .
C11H H11D 0.9500 .
C12H C13H 1.3900 .
C13H C14H 1.3900 .
C13H H13D 0.9500 .
C14H H14D 0.9500 .
C15H O1H 1.253(9) .
C15H O2H 1.264(9) .
O1H Zn1 2.053(12) 1_544
O2H Zn2 2.026(10) 1_544
C1 C2 1.364(8) .
C1 C3A 1.508(7) .
C1 C3B 1.521(6) .
C2 C3D 1.508(6) .
C2 C3C 1.514(6) .
C3A C8A 1.390(8) .
C3A C4A 1.392(8) .
C4A C5A 1.386(8) .
C4A H4AA 0.9500 .
C5A C6A 1.394(8) .
C5A H5AA 0.9500 .
C6A C7A 1.384(8) .
C6A C12A 1.510(6) .
C7A C8A 1.393(8) .
C7A H7AA 0.9500 .
C8A H8AA 0.9500 .
C9A C10A 1.3900 .
C9A C14A 1.3900 .
C9A C15A 1.528(6) .
C10A C11A 1.3900 .
C10A H10E 0.9500 .
C11A C12A 1.3900 .
C11A H11E 0.9500 .
C12A C13A 1.3900 .
C13A C14A 1.3900 .
C13A H13E 0.9500 .
C14A H14E 0.9500 .
C15A O2A 1.244(8) .
C15A O1A 1.263(8) .
O1A Zn1 1.990(9) .
O2A Zn2 2.049(9) .
C3B C4B 1.3900 .
C3B C8B 1.3900 .
C4B C5B 1.3900 .
C4B H4BA 0.9500 .
C5B C6B 1.3900 .
C5B H5BA 0.9500 .
C6B C7B 1.3900 .
C6B C12B 1.5261 .
C7B C8B 1.3900 .
C7B H7BA 0.9500 .
C8B H8BA 0.9500 .
C9B C10B 1.3900 .
C9B C14B 1.3900 .
C9B C15B 1.514(6) .
C10B C11B 1.3900 .
C10B H10F 0.9500 .
C11B C12B 1.3900 .
C11B H11F 0.9500 .
C12B C13B 1.3900 .
C13B C14B 1.3900 .
C13B H13F 0.9500 .
C14B H14F 0.9500 .
C15B O2B 1.272(8) .
C15B O1B 1.281(8) .
O1B Zn1 2.033(10) 1_554
O2B Zn2 2.107(9) 1_554
C3C C4C 1.3900 .
C3C C8C 1.3900 .
C4C C5C 1.3900 .
C4C H4CA 0.9500 .
C5C C6C 1.3900 .
C5C H5CA 0.9500 .
C6C C7C 1.3900 .
C6C C12C 1.5189 .
C7C C8C 1.3900 .
C7C H7CA 0.9500 .
C8C H8CA 0.9500 .
C9C C10C 1.3900 .
C9C C14C 1.3900 .
C9C C15C 1.508(7) .
C10C C11C 1.3900 .
C10C H10G 0.9500 .
C11C C12C 1.3900 .
C11C H11G 0.9500 .
C12C C13C 1.3900 .
C13C C14C 1.3900 .
C13C H13G 0.9500 .
C14C H14G 0.9500 .
C15C O2C 1.269(8) .
C15C O1C 1.277(8) .
O1C Zn1 1.984(10) 1_545
O2C Zn2 2.059(10) 1_545
C3D C4D 1.3900 .
C3D C8D 1.3900 .
C4D C5D 1.3900 .
C4D H4DA 0.9500 .
C5D C6D 1.3900 .
C5D H5DA 0.9500 .
C6D C7D 1.3900 .
C6D C12D 1.5199 .
C7D C8D 1.3900 .
C7D H7DA 0.9500 .
C8D H8DA 0.9500 .
C9D C10D 1.3900 .
C9D C14D 1.3900 .
C9D C15D 1.522(6) .
C10D C11D 1.3900 .
C10D H10H 0.9500 .
C11D C12D 1.3900 .
C11D H11H 0.9500 .
C12D C13D 1.3900 .
C13D C14D 1.3900 .
C13D H13H 0.9500 .
C14D H14H 0.9500 .
C15D O2D 1.254(8) .
C15D O1D 1.262(8) .
O1D Zn1 1.994(11) 1_544
O2D Zn2 2.038(9) 1_544
N1 Zn1 2.014(4) .
N2 Zn2 2.022(4) 1_655
Zn1 O1C 1.984(10) 1_565
Zn1 O1D 1.994(11) 1_566
Zn1 O1B 2.033(10) 1_556
Zn1 O1H 2.053(12) 1_566
Zn1 O1F 2.081(12) 1_556
Zn1 O1G 2.116(12) 1_565
Zn1 Zn2 2.9343(8) .
Zn2 O2F 1.988(11) 1_556
Zn2 O2G 1.993(11) 1_565
Zn2 N2 2.022(4) 1_455
Zn2 O2H 2.026(10) 1_566
Zn2 O2D 2.038(9) 1_566
Zn2 O2C 2.059(10) 1_565
Zn2 O2B 2.107(9) 1_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
_platon_squeeze_void_content
1 -0.025 0.010 0.001 2396 530 ' '
