#------------------------------------------------------------------------------
#$Date: 2019-11-24 04:42:07 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236746 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/70/7237058.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_7237058
loop_
_publ_author_name
'Liu, Xun-Gao'
'Tao, Chen-Lei'
'Yu, Huang-Qin'
'Chen, Bin'
'Liu, Zhen'
'Zhu, Gen-Ping'
'Zhao, Zujin'
'Shen, Liang'
'Tang, Ben Zhong'
_publ_section_title
;
 A new luminescent metal--organic framework based on
 dicarboxyl-substituted tetraphenylethene for efficient detection of
 nitro-containing explosives and antibiotics in aqueous media
;
_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2983
_journal_paper_doi               10.1039/C7TC05535H
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C28 H18 O4.33 Zn1.33'
_chemical_formula_sum            'C28 H18 O4.33 Zn1.33'
_chemical_formula_weight         510.92
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-11-30 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   28.1564(14)
_cell_length_b                   28.1564(14)
_cell_length_c                   32.140(3)
_cell_measurement_reflns_used    3295
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.31
_cell_measurement_theta_min      2.55
_cell_volume                     22066(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0745
_diffrn_reflns_av_sigmaI/netI    0.1333
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            31202
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.8333
_exptl_absorpt_correction_T_min  0.8127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2011)'
_exptl_crystal_density_diffrn    0.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4692
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_platon_squeeze_details
;
;
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.059
_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     593
_refine_ls_number_reflns         11270
_refine_ls_number_restraints     1866
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0437P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                4574
_reflns_number_total             11270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7tc05535h2.cif
_cod_data_source_block           Zn-H2BCTPE
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Rhombohedral' was changed
to 'rhombohedral' 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_cell_volume        22067(3)
_cod_original_sg_symbol_Hall     '-R 3   '
_cod_original_sg_symbol_H-M      'R-3   '
_cod_database_code               7237058
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_assembly
_atom_site_disorder_group
C1A C 0.4935(6) 0.5168(6) 0.8270(3) 0.183(5) Uani 0.486(3) 1 d PDU A 1
C2A C 0.4682(5) 0.5396(5) 0.8571(4) 0.150(5) Uani 0.486(3) 1 d PDU A 1
C3A C 0.4847(6) 0.5516(6) 0.8964(4) 0.139(4) Uani 0.486(3) 1 d PDU A 1
H3AA H 0.5113 0.5444 0.9066 0.167 Uiso 0.486(3) 1 calc PR A 1
C4A C 0.4617(6) 0.5756(6) 0.9228(4) 0.123(4) Uani 0.486(3) 1 d PDU A 1
H4AA H 0.4759 0.5876 0.9494 0.147 Uiso 0.486(3) 1 calc PR A 1
C5A C 0.4183(9) 0.5811(10) 0.9088(4) 0.112(5) Uani 0.486(3) 1 d PDU A 1
C6A C 0.4036(6) 0.5703(6) 0.8674(4) 0.126(4) Uani 0.486(3) 1 d PDU A 1
H6AA H 0.3785 0.5790 0.8559 0.151 Uiso 0.486(3) 1 calc PR A 1
C7A C 0.4265(6) 0.5466(7) 0.8435(5) 0.146(5) Uani 0.486(3) 1 d PDU A 1
H7AA H 0.4128 0.5349 0.8168 0.175 Uiso 0.486(3) 1 calc PR A 1
C8A C 0.3926(7) 0.6050(7) 0.9364(4) 0.093(5) Uani 0.486(3) 1 d PDU A 1
O2A O 0.4050(8) 0.6097(8) 0.9737(4) 0.092(4) Uani 0.486(3) 1 d PDU A 1
O3A O 0.3606(4) 0.6186(5) 0.9189(4) 0.099(4) Uani 0.486(3) 1 d PDU A 1
C9A C 0.5139(6) 0.5497(7) 0.7872(4) 0.239(5) Uani 0.486(3) 1 d PDU A 1
C10A C 0.4904(10) 0.5242(10) 0.7502(5) 0.289(7) Uani 0.486(3) 1 d PDU A 1
H10A H 0.4604 0.4888 0.7494 0.347 Uiso 0.486(3) 1 calc PR A 1
C11A C 0.5156(11) 0.5563(11) 0.7113(5) 0.302(9) Uani 0.486(3) 1 d PDU A 1
H11A H 0.5076 0.5403 0.6850 0.362 Uiso 0.486(3) 1 calc PR A 1
C12A C 0.5526(12) 0.6129(11) 0.7176(7) 0.382(11) Uani 0.486(3) 1 d PDU A 1
H12A H 0.5592 0.6351 0.6944 0.459 Uiso 0.486(3) 1 calc PR A 1
C13A C 0.5809(11) 0.6404(9) 0.7542(7) 0.378(11) Uani 0.486(3) 1 d PDU A 1
H13A H 0.6106 0.6759 0.7548 0.453 Uiso 0.486(3) 1 calc PR A 1
C14A C 0.5571(9) 0.6050(7) 0.7917(6) 0.321(9) Uani 0.486(3) 1 d PDU A 1
H14A H 0.5704 0.6191 0.8180 0.386 Uiso 0.486(3) 1 calc PR A 1
C1B C 0.5002(6) 0.4744(5) 0.8372(4) 0.177(5) Uani 0.486(3) 1 d PDU A 1
C2B C 0.5268(6) 0.4536(6) 0.8058(4) 0.152(5) Uani 0.486(3) 1 d PDU A 1
C3B C 0.5001(8) 0.4009(7) 0.7931(7) 0.153(5) Uani 0.486(3) 1 d PDU A 1
H3BA H 0.4669 0.3764 0.8055 0.183 Uiso 0.486(3) 1 calc PR A 1
C4B C 0.5209(8) 0.3825(8) 0.7621(7) 0.130(5) Uani 0.486(3) 1 d PDU A 1
H4BA H 0.4996 0.3480 0.7503 0.155 Uiso 0.486(3) 1 calc PR A 1
C5B C 0.5736(8) 0.4161(8) 0.7492(7) 0.129(6) Uani 0.486(3) 1 d PDU A 1
C6B C 0.6030(7) 0.4694(8) 0.7621(6) 0.126(5) Uani 0.486(3) 1 d PDU A 1
H6BA H 0.6389 0.4922 0.7535 0.151 Uiso 0.486(3) 1 calc PR A 1
C7B C 0.5768(6) 0.4884(8) 0.7890(6) 0.147(5) Uani 0.486(3) 1 d PDU A 1
H7BA H 0.5939 0.5256 0.7954 0.177 Uiso 0.486(3) 1 calc PR A 1
C8B C 0.6000(8) 0.3925(8) 0.7194(5) 0.089(4) Uani 0.486(3) 1 d PDU A 1
O2B O 0.6489(8) 0.4253(10) 0.7098(6) 0.095(5) Uani 0.486(3) 1 d PDU A 1
O3B O 0.5703(8) 0.3450(8) 0.7086(5) 0.086(4) Uani 0.486(3) 1 d PDU . 1
C9B C 0.4845(6) 0.4442(5) 0.8782(4) 0.190(5) Uani 0.486(3) 1 d PDU A 1
C10B C 0.5240(8) 0.4430(8) 0.9034(5) 0.206(6) Uani 0.486(3) 1 d PDU A 1
H10B H 0.5608 0.4605 0.8961 0.248 Uiso 0.486(3) 1 calc PR A 1
C11B C 0.5028(9) 0.4110(8) 0.9438(6) 0.240(7) Uani 0.486(3) 1 d PDU A 1
H11C H 0.5279 0.4073 0.9602 0.288 Uiso 0.486(3) 1 calc PR A 1
C12B C 0.4490(10) 0.3869(9) 0.9583(6) 0.278(8) Uani 0.486(3) 1 d PDU A 1
H12B H 0.4396 0.3746 0.9855 0.334 Uiso 0.486(3) 1 calc PR A 1
C13B C 0.4100(9) 0.3823(9) 0.9290(7) 0.305(10) Uani 0.486(3) 1 d PDU A 1
H13B H 0.3728 0.3584 0.9334 0.366 Uiso 0.486(3) 1 calc PR A 1
C14B C 0.4299(7) 0.4169(8) 0.8903(5) 0.275(8) Uani 0.486(3) 1 d PDU A 1
H14C H 0.4046 0.4202 0.8738 0.330 Uiso 0.486(3) 1 calc PR A 1
C1C C 0.4840(5) 0.5064(5) 0.8270(3) 0.176(4) Uani 0.514(3) 1 d PDU A 2
C2C C 0.4610(4) 0.5323(5) 0.8565(4) 0.148(5) Uani 0.514(3) 1 d PDU A 2
C3C C 0.4479(6) 0.5154(6) 0.8958(3) 0.141(4) Uani 0.514(3) 1 d PDU A 2
H3CA H 0.4519 0.4865 0.9054 0.169 Uiso 0.514(3) 1 calc PR A 2
C4C C 0.4278(6) 0.5409(5) 0.9233(4) 0.127(4) Uani 0.514(3) 1 d PDU A 2
H4CA H 0.4206 0.5301 0.9509 0.152 Uiso 0.514(3) 1 calc PR A 2
C5C C 0.4193(9) 0.5819(9) 0.9084(4) 0.112(5) Uani 0.514(3) 1 d PDU A 2
C6C C 0.4320(6) 0.5982(6) 0.8676(4) 0.136(4) Uani 0.514(3) 1 d PDU A 2
H6CA H 0.4259 0.6253 0.8568 0.163 Uiso 0.514(3) 1 calc PR A 2
C7C C 0.4540(7) 0.5739(6) 0.8428(5) 0.149(5) Uani 0.514(3) 1 d PDU A 2
H7CA H 0.4643 0.5865 0.8158 0.178 Uiso 0.514(3) 1 calc PR A 2
C8C C 0.3960(7) 0.6081(6) 0.9362(4) 0.095(5) Uani 0.514(3) 1 d PDU A 2
O2C O 0.3915(7) 0.5955(7) 0.9734(4) 0.083(4) Uani 0.514(3) 1 d PDU A 2
O3C O 0.3820(5) 0.6394(4) 0.9183(4) 0.106(4) Uani 0.514(3) 1 d PDU A 2
C9C C 0.4543(6) 0.4874(6) 0.7861(4) 0.231(5) Uani 0.514(3) 1 d PDU A 2
C10C C 0.4830(9) 0.5043(9) 0.7493(4) 0.258(6) Uani 0.514(3) 1 d PDU A 2
H10D H 0.5211 0.5247 0.7495 0.310 Uiso 0.514(3) 1 calc PR A 2
C11C C 0.4527(10) 0.4897(10) 0.7093(5) 0.288(7) Uani 0.514(3) 1 d PDU A 2
H11B H 0.4697 0.5073 0.6846 0.345 Uiso 0.514(3) 1 calc PR A 2
C12C C 0.3982(10) 0.4490(11) 0.7101(6) 0.344(10) Uani 0.514(3) 1 d PDU A 2
H12C H 0.3797 0.4379 0.6849 0.413 Uiso 0.514(3) 1 calc PR A 2
C13C C 0.3690(9) 0.4232(10) 0.7462(7) 0.354(10) Uani 0.514(3) 1 d PDU A 2
H13C H 0.3344 0.3920 0.7459 0.424 Uiso 0.514(3) 1 calc PR A 2
C14C C 0.3982(7) 0.4504(8) 0.7851(5) 0.294(7) Uani 0.514(3) 1 d PDU A 2
H14D H 0.3784 0.4424 0.8097 0.353 Uiso 0.514(3) 1 calc PR A 2
C1D C 0.5243(5) 0.4975(5) 0.8391(3) 0.185(5) Uani 0.514(3) 1 d PDU A 2
C2D C 0.5460(6) 0.4694(6) 0.8099(3) 0.147(4) Uani 0.514(3) 1 d PDU A 2
C3D C 0.5131(8) 0.4184(7) 0.7957(7) 0.149(5) Uani 0.514(3) 1 d PDU A 2
H3DA H 0.4759 0.4011 0.8018 0.179 Uiso 0.514(3) 1 calc PR A 2
C4D C 0.5327(7) 0.3908(8) 0.7723(6) 0.129(5) Uani 0.514(3) 1 d PDU A 2
H4DA H 0.5107 0.3537 0.7665 0.155 Uiso 0.514(3) 1 calc PR A 2
C5D C 0.5855(6) 0.4195(7) 0.7579(5) 0.089(3) Uani 0.514(3) 1 d PDU A 2
C6D C 0.6202(7) 0.4727(7) 0.7721(5) 0.118(5) Uani 0.514(3) 1 d PDU A 2
H6DA H 0.6566 0.4917 0.7635 0.142 Uiso 0.514(3) 1 calc PR A 2
C7D C 0.6004(6) 0.4973(7) 0.7993(5) 0.140(5) Uani 0.514(3) 1 d PDU A 2
H7DA H 0.6237 0.5321 0.8100 0.168 Uiso 0.514(3) 1 calc PR A 2
C8D C 0.6087(7) 0.3934(7) 0.7288(3) 0.060(3) Uani 0.514(3) 1 d PDU A 2
O2D O 0.6579(6) 0.4248(8) 0.7178(5) 0.069(3) Uani 0.514(3) 1 d PDU A 2
O3D O 0.5787(7) 0.3450(6) 0.7197(4) 0.061(3) Uani 0.514(3) 1 d PDU . 2
C9D C 0.5563(5) 0.5149(6) 0.8797(3) 0.191(5) Uani 0.514(3) 1 d PDU A 2
C10D C 0.5614(7) 0.4769(8) 0.9034(5) 0.207(6) Uani 0.514(3) 1 d PDU A 2
H10C H 0.5474 0.4408 0.8948 0.248 Uiso 0.514(3) 1 calc PR A 2
C11D C 0.5908(8) 0.4971(9) 0.9439(5) 0.254(7) Uani 0.514(3) 1 d PDU A 2
H11F H 0.5933 0.4718 0.9611 0.304 Uiso 0.514(3) 1 calc PR A 2
C12D C 0.6149(9) 0.5514(9) 0.9580(6) 0.281(8) Uani 0.514(3) 1 d PDU A 2
H12D H 0.6291 0.5614 0.9848 0.337 Uiso 0.514(3) 1 calc PR A 2
C13D C 0.6162(9) 0.5891(9) 0.9300(6) 0.303(9) Uani 0.514(3) 1 d PDU A 2
H13G H 0.6375 0.6265 0.9352 0.364 Uiso 0.514(3) 1 calc PR A 2
C14D C 0.5832(8) 0.5691(7) 0.8912(5) 0.282(8) Uani 0.514(3) 1 d PDU A 2
H14E H 0.5806 0.5944 0.8741 0.338 Uiso 0.514(3) 1 calc PR A 2
O1 O 0.3333 0.6667 0.99657(10) 0.0394(9) Uani 1 3 d S . .
Zn1 Zn 0.370275(17) 0.629642(17) 1.017763(12) 0.05265(15) Uani 1 1 d . . .
Zn2 Zn 0.3333 0.6667 0.93583(2) 0.0549(2) Uani 1 3 d S . .
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'
Zn Zn 0.2839 1.4301 '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'
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
C1B C1A C9A 124.9(7) . .
C1B C1A C2A 121.8(7) . .
C9A C1A C2A 113.1(7) . .
C3A C2A C7A 119.1(10) . .
C3A C2A C1A 122.1(9) . .
C7A C2A C1A 118.7(9) . .
C2A C3A C4A 120.1(11) . .
C2A C3A H3AA 119.9 . .
C4A C3A H3AA 119.9 . .
C5A C4A C3A 119.6(11) . .
C5A C4A H4AA 120.2 . .
C3A C4A H4AA 120.2 . .
C4A C5A C6A 118.4(10) . .
C4A C5A C8A 120.6(10) . .
C6A C5A C8A 120.5(9) . .
C7A C6A C5A 118.9(11) . .
C7A C6A H6AA 120.6 . .
C5A C6A H6AA 120.6 . .
C2A C7A C6A 122.8(11) . .
C2A C7A H7AA 118.6 . .
C6A C7A H7AA 118.6 . .
O2A C8A O3A 127.0(12) . .
O2A C8A C5A 116.4(10) . .
O3A C8A C5A 116.5(9) . .
C8A O2A Zn1 125.1(14) . .
C8A O3A Zn2 132.3(9) . .
C10A C9A C14A 125.8(14) . .
C10A C9A C1A 118.3(12) . .
C14A C9A C1A 115.9(11) . .
C9A C10A C11A 116.6(15) . .
C9A C10A H10A 121.7 . .
C11A C10A H10A 121.7 . .
C12A C11A C10A 114.7(16) . .
C12A C11A H11A 122.6 . .
C10A C11A H11A 122.6 . .
C13A C12A C11A 129.2(19) . .
C13A C12A H12A 115.4 . .
C11A C12A H12A 115.4 . .
C12A C13A C14A 111.3(16) . .
C12A C13A H13A 124.3 . .
C14A C13A H13A 124.3 . .
C9A C14A C13A 120.0(14) . .
C9A C14A H14A 120.0 . .
C13A C14A H14A 120.0 . .
C1A C1B C9B 125.6(7) . .
C1A C1B C2B 119.6(7) . .
C9B C1B C2B 114.8(6) . .
C3B C2B C7B 118.6(10) . .
C3B C2B C1B 120.6(10) . .
C7B C2B C1B 120.8(10) . .
C2B C3B C4B 121.6(13) . .
C2B C3B H3BA 119.2 . .
C4B C3B H3BA 119.2 . .
C5B C4B C3B 118.5(13) . .
C5B C4B H4BA 120.8 . .
C3B C4B H4BA 120.8 . .
C4B C5B C6B 121.4(12) . .
C4B C5B C8B 118.5(10) . .
C6B C5B C8B 120.1(10) . .
C5B C6B C7B 117.4(13) . .
C5B C6B H6BA 121.3 . .
C7B C6B H6BA 121.3 . .
C2B C7B C6B 121.4(12) . .
C2B C7B H7BA 119.3 . .
C6B C7B H7BA 119.3 . .
O3B C8B O2B 129.5(14) . .
O3B C8B C5B 115.7(11) . .
O2B C8B C5B 114.9(11) . .
C8B O2B Zn1 127.5(15) . 8_654
C8B O3B Zn1 127.1(14) . 9_554
C14B C9B C10B 120.1(13) . .
C14B C9B C1B 119.2(11) . .
C10B C9B C1B 120.7(11) . .
C9B C10B C11B 115.5(13) . .
C9B C10B H10B 122.3 . .
C11B C10B H10B 122.3 . .
C12B C11B C10B 125.7(15) . .
C12B C11B H11C 117.2 . .
C10B C11B H11C 117.2 . .
C11B C12B C13B 115.5(17) . .
C11B C12B H12B 122.3 . .
C13B C12B H12B 122.3 . .
C12B C13B C14B 118.3(16) . .
C12B C13B H13B 120.9 . .
C14B C13B H13B 120.9 . .
C9B C14B C13B 122.8(14) . .
C9B C14B H14C 118.6 . .
C13B C14B H14C 118.6 . .
C1D C1C C9C 124.1(7) . .
C1D C1C C2C 120.8(7) . .
C9C C1C C2C 114.9(6) . .
C3C C2C C7C 118.7(9) . .
C3C C2C C1C 121.7(9) . .
C7C C2C C1C 119.6(9) . .
C2C C3C C4C 121.1(10) . .
C2C C3C H3CA 119.4 . .
C4C C3C H3CA 119.4 . .
C5C C4C C3C 119.3(10) . .
C5C C4C H4CA 120.4 . .
C3C C4C H4CA 120.4 . .
C4C C5C C6C 119.0(9) . .
C4C C5C C8C 120.5(10) . .
C6C C5C C8C 120.5(9) . .
C5C C6C C7C 119.3(11) . .
C5C C6C H6CA 120.3 . .
C7C C6C H6CA 120.3 . .
C2C C7C C6C 122.5(11) . .
C2C C7C H7CA 118.8 . .
C6C C7C H7CA 118.8 . .
O2C C8C O3C 128.1(11) . .
O2C C8C C5C 116.1(10) . .
O3C C8C C5C 115.8(9) . .
C8C O2C Zn1 124.7(12) . .
C8C O3C Zn2 131.6(8) . .
C10C C9C C14C 119.2(13) . .
C10C C9C C1C 120.2(12) . .
C14C C9C C1C 120.5(11) . .
C9C C10C C11C 119.5(15) . .
C9C C10C H10D 120.2 . .
C11C C10C H10D 120.2 . .
C12C C11C C10C 117.3(16) . .
C12C C11C H11B 121.3 . .
C10C C11C H11B 121.3 . .
C11C C12C C13C 124.6(17) . .
C11C C12C H12C 117.7 . .
C13C C12C H12C 117.7 . .
C12C C13C C14C 113.7(15) . .
C12C C13C H13C 123.2 . .
C14C C13C H13C 123.2 . .
C9C C14C C13C 122.5(14) . .
C9C C14C H14D 118.8 . .
C13C C14C H14D 118.8 . .
C1C C1D C9D 127.8(7) . .
C1C C1D C2D 120.7(7) . .
C9D C1D C2D 111.4(6) . .
C3D C2D C7D 120.4(10) . .
C3D C2D C1D 121.2(10) . .
C7D C2D C1D 118.4(9) . .
C2D C3D C4D 122.1(12) . .
C2D C3D H3DA 119.0 . .
C4D C3D H3DA 119.0 . .
C5D C4D C3D 118.3(12) . .
C5D C4D H4DA 120.8 . .
C3D C4D H4DA 120.8 . .
C4D C5D C6D 119.7(9) . .
C4D C5D C8D 121.5(9) . .
C6D C5D C8D 118.7(8) . .
C7D C6D C5D 120.0(11) . .
C7D C6D H6DA 120.0 . .
C5D C6D H6DA 120.0 . .
C2D C7D C6D 118.8(11) . .
C2D C7D H7DA 120.6 . .
C6D C7D H7DA 120.6 . .
O3D C8D O2D 127.9(11) . .
O3D C8D C5D 117.4(9) . .
O2D C8D C5D 114.7(9) . .
C8D O2D Zn1 128.1(11) . 8_654
C8D O3D Zn1 130.2(10) . 9_554
C14D C9D C10D 120.0(13) . .
C14D C9D C1D 119.9(11) . .
C10D C9D C1D 120.0(11) . .
C9D C10D C11D 116.1(13) . .
C9D C10D H10C 121.9 . .
C11D C10D H10C 122.0 . .
C12D C11D C10D 124.8(14) . .
C12D C11D H11F 117.6 . .
C10D C11D H11F 117.6 . .
C13D C12D C11D 116.1(17) . .
C13D C12D H12D 121.9 . .
C11D C12D H12D 121.9 . .
C12D C13D C14D 119.1(16) . .
C12D C13D H13G 120.5 . .
C14D C13D H13G 120.5 . .
C9D C14D C13D 122.6(14) . .
C9D C14D H14E 118.7 . .
C13D C14D H14E 118.7 . .
Zn1 O1 Zn1 108.23(10) 2_665 3_565
Zn1 O1 Zn1 108.23(10) 2_665 .
Zn1 O1 Zn1 108.23(10) 3_565 .
Zn1 O1 Zn2 110.69(9) 2_665 .
Zn1 O1 Zn2 110.69(9) 3_565 .
Zn1 O1 Zn2 110.69(9) . .
O2D Zn1 O1 113.9(5) 6_565 .
O2D Zn1 O3B 114.2(9) 6_565 5
O1 Zn1 O3B 114.0(6) . 5
O2D Zn1 O2A 99.7(9) 6_565 .
O1 Zn1 O2A 112.5(6) . .
O3B Zn1 O2A 101.0(8) 5 .
O2D Zn1 O3D 106.0(7) 6_565 5
O1 Zn1 O3D 111.5(5) . 5
O3B Zn1 O3D 12.6(9) 5 5
O2A Zn1 O3D 112.6(7) . 5
O2D Zn1 O2C 109.0(8) 6_565 .
O1 Zn1 O2C 112.7(5) . .
O3B Zn1 O2C 90.9(7) 5 .
O2A Zn1 O2C 11.4(10) . .
O3D Zn1 O2C 103.0(7) 5 .
O2D Zn1 O2B 10.2(12) 6_565 6_565
O1 Zn1 O2B 110.2(6) . 6_565
O3B Zn1 O2B 123.4(7) 5 6_565
O2A Zn1 O2B 92.9(9) . 6_565
O3D Zn1 O2B 116.0(8) 5 6_565
O2C Zn1 O2B 103.0(9) . 6_565
O2D Zn1 Zn1 78.0(5) 6_565 2_665
O1 Zn1 Zn1 35.89(5) . 2_665
O3B Zn1 Zn1 132.9(5) 5 2_665
O2A Zn1 Zn1 122.5(6) . 2_665
O3D Zn1 Zn1 123.3(5) 5 2_665
O2C Zn1 Zn1 129.7(5) . 2_665
O2B Zn1 Zn1 75.1(6) 6_565 2_665
O2D Zn1 Zn1 126.3(6) 6_565 3_565
O1 Zn1 Zn1 35.89(5) . 3_565
O3B Zn1 Zn1 79.0(6) 5 3_565
O2A Zn1 Zn1 130.1(5) . 3_565
O3D Zn1 Zn1 75.7(5) 5 3_565
O2C Zn1 Zn1 123.2(5) . 3_565
O2B Zn1 Zn1 129.2(7) 6_565 3_565
Zn1 Zn1 Zn1 60.0 2_665 3_565
O3A Zn2 O3A 112.4(3) . 3_565
O3A Zn2 O3A 112.4(3) . 2_665
O3A Zn2 O3A 112.4(3) 3_565 2_665
O3A Zn2 O1 106.3(4) . .
O3A Zn2 O1 106.3(4) 3_565 .
O3A Zn2 O1 106.3(4) 2_665 .
O3A Zn2 O3C 127.2(5) . 2_665
O3A Zn2 O3C 96.1(5) 3_565 2_665
O3A Zn2 O3C 17.5(5) 2_665 2_665
O1 Zn2 O3C 106.7(4) . 2_665
O3A Zn2 O3C 17.5(5) . .
O3A Zn2 O3C 127.3(5) 3_565 .
O3A Zn2 O3C 96.1(5) 2_665 .
O1 Zn2 O3C 106.7(4) . .
O3C Zn2 O3C 112.1(3) 2_665 .
O3A Zn2 O3C 96.1(5) . 3_565
O3A Zn2 O3C 17.5(5) 3_565 3_565
O3A Zn2 O3C 127.2(5) 2_665 3_565
O1 Zn2 O3C 106.7(4) . 3_565
O3C Zn2 O3C 112.1(3) 2_665 3_565
O3C Zn2 O3C 112.1(3) . 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C1B 1.338(11) .
C1A C9A 1.517(11) .
C1A C2A 1.520(9) .
C2A C3A 1.331(11) .
C2A C7A 1.356(11) .
C3A C4A 1.427(10) .
C3A H3AA 0.9300 .
C4A C5A 1.381(12) .
C4A H4AA 0.9300 .
C5A C6A 1.382(11) .
C5A C8A 1.501(9) .
C6A C7A 1.372(11) .
C6A H6AA 0.9300 .
C7A H7AA 0.9300 .
C8A O2A 1.238(11) .
C8A O3A 1.271(10) .
O2A Zn1 1.958(18) .
O3A Zn2 1.939(12) .
C9A C10A 1.374(13) .
C9A C14A 1.424(13) .
C10A C11A 1.499(15) .
C10A H10A 0.9300 .
C11A C12A 1.416(14) .
C11A H11A 0.9300 .
C12A C13A 1.414(14) .
C12A H12A 0.9300 .
C13A C14A 1.493(15) .
C13A H13A 0.9300 .
C14A H14A 0.9300 .
C1B C9B 1.512(10) .
C1B C2B 1.536(9) .
C2B C3B 1.349(11) .
C2B C7B 1.362(12) .
C3B C4B 1.382(12) .
C3B H3BA 0.9300 .
C4B C5B 1.365(12) .
C4B H4BA 0.9300 .
C5B C6B 1.366(11) .
C5B C8B 1.552(14) .
C6B C7B 1.404(11) .
C6B H6BA 0.9300 .
C7B H7BA 0.9300 .
C8B O3B 1.221(11) .
C8B O2B 1.254(11) .
O2B Zn1 2.021(19) 8_654
O3B Zn1 1.932(18) 9_554
C9B C14B 1.386(12) .
C9B C10B 1.390(12) .
C10B C11B 1.519(14) .
C10B H10B 0.9300 .
C11B C12B 1.394(14) .
C11B H11C 0.9300 .
C12B C13B 1.402(14) .
C12B H12B 0.9300 .
C13B C14B 1.505(15) .
C13B H13B 0.9300 .
C14B H14C 0.9300 .
C1C C1D 1.337(11) .
C1C C9C 1.504(11) .
C1C C2C 1.523(9) .
C2C C3C 1.337(11) .
C2C C7C 1.354(11) .
C3C C4C 1.419(10) .
C3C H3CA 0.9300 .
C4C C5C 1.376(12) .
C4C H4CA 0.9300 .
C5C C6C 1.377(11) .
C5C C8C 1.503(9) .
C6C C7C 1.381(11) .
C6C H6CA 0.9300 .
C7C H7CA 0.9300 .
C8C O2C 1.234(10) .
C8C O3C 1.269(10) .
O2C Zn1 1.974(16) .
O3C Zn2 1.958(12) .
C9C C10C 1.376(13) .
C9C C14C 1.391(12) .
C10C C11C 1.484(14) .
C10C H10D 0.9300 .
C11C C12C 1.382(14) .
C11C H11B 0.9300 .
C12C C13C 1.397(14) .
C12C H12C 0.9300 .
C13C C14C 1.481(14) .
C13C H13C 0.9300 .
C14C H14D 0.9300 .
C1D C9D 1.519(10) .
C1D C2D 1.539(9) .
C2D C3D 1.340(11) .
C2D C7D 1.369(11) .
C3D C4D 1.380(12) .
C3D H3DA 0.9300 .
C4D C5D 1.368(11) .
C4D H4DA 0.9300 .
C5D C6D 1.393(11) .
C5D C8D 1.526(11) .
C6D C7D 1.393(11) .
C6D H6DA 0.9300 .
C7D H7DA 0.9300 .
C8D O3D 1.226(10) .
C8D O2D 1.266(10) .
O2D Zn1 1.920(15) 8_654
O3D Zn1 1.962(14) 9_554
C9D C14D 1.372(12) .
C9D C10D 1.381(12) .
C10D C11D 1.494(14) .
C10D H10C 0.9300 .
C11D C12D 1.402(14) .
C11D H11F 0.9300 .
C12D C13D 1.378(14) .
C12D H12D 0.9300 .
C13D C14D 1.488(14) .
C13D H13G 0.9300 .
C14D H14E 0.9300 .
O1 Zn1 1.9279(12) 2_665
O1 Zn1 1.9279(12) 3_565
O1 Zn1 1.9279(12) .
O1 Zn2 1.952(3) .
Zn1 O2D 1.920(15) 6_565
Zn1 O3B 1.932(18) 5
Zn1 O3D 1.962(14) 5
Zn1 O2B 2.021(19) 6_565
Zn1 Zn1 3.1239(7) 2_665
Zn1 Zn1 3.1239(7) 3_565
Zn2 O3A 1.940(12) 3_565
Zn2 O3A 1.940(12) 2_665
Zn2 O3C 1.958(12) 2_665
Zn2 O3C 1.958(12) 3_565
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 -0.006 -0.011 -0.001 10115 1954 ' '
2 0.500 0.000 0.000 22 1 ' '
3 0.000 0.000 0.500 239 91 ' '
4 0.833 0.167 0.667 22 1 ' '
5 0.333 0.167 0.667 22 1 ' '
6 0.667 0.333 0.833 235 91 ' '
7 0.167 0.333 0.333 22 1 ' '
8 0.500 0.500 0.000 22 1 ' '
9 1.000 0.500 0.000 22 1 ' '
10 0.333 0.667 0.167 235 91 ' '
11 0.833 0.667 0.667 22 1 ' '
12 0.167 0.833 0.333 22 1 ' '
13 0.667 0.833 0.333 22 1 ' '
