#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:19:41 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179660 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/13/4511398.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_4511398
loop_
_publ_author_name
'He, Yan-Ping'
'Tan, Yan-Xi'
'Zhang, Jian'
_publ_section_title
;
 Organic Cation Templated Synthesis of Three
 Zinc--2,5-Thiophenedicarboxylate Frameworks for Selective Gas Sorption
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3493
_journal_paper_doi               10.1021/cg500436g
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C24 H8 O16 S4 Zn3'
_chemical_formula_weight         876.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   33.1272(12)
_cell_length_b                   65.1158(10)
_cell_length_c                   19.1804(3)
_cell_measurement_reflns_used    13050
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      25.4760
_cell_measurement_theta_min      2.8200
_cell_volume                     41374.1(18)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       68
_diffrn_reflns_limit_k_min       -65
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23187
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.586
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_meas      1.1157(1)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13632
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;

;
_refine_diff_density_max         1.224
_refine_diff_density_min         -1.526
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6345
_refine_ls_number_restraints     568
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.1166
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1421P)²+2808.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2954
_refine_ls_wR_factor_ref         0.3022
_reflns_number_gt                5440
_reflns_number_total             6345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500436g_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511398--4511400.cif.
;
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               4511398
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
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 0.50213(4) 0.057929(19) 0.31253(7) 0.0377(4) Uani 1 1 d .
Zn2 Zn 0.26950(4) -0.00923(2) 0.00879(7) 0.0400(5) Uani 1 1 d U
Zn3 Zn 0.24480(5) 0.04157(3) -0.01375(10) 0.0716(7) Uani 1 1 d U
S1 S 0.39099(13) 0.02133(6) 0.1297(2) 0.0684(11) Uani 1 1 d .
S2 S 0.49482(17) 0.12816(8) 0.3992(3) 0.1009(16) Uani 1 1 d U
S3 S 0.1293(18) 0.02666(13) 0.124(3) 0.088(8) Uani 0.50 1 d P
S4 S 0.6292(7) 0.03565(7) 0.1324(12) 0.025(3) Uani 0.50 1 d PU
S6 S 0.5153(3) -0.00494(13) 0.4720(4) 0.071(2) Uani 0.50 1 d P
S5 S 0.2711(3) -0.00630(12) -0.2320(4) 0.065(2) Uani 0.50 1 d P
O1 O 0.3153(3) 0.00870(14) 0.0483(5) 0.064(2) Uani 1 1 d U
O2 O 0.2926(3) 0.04179(16) 0.0403(6) 0.077(2) Uani 1 1 d U
O12 O 0.5476(3) 0.06144(15) 0.2488(5) 0.071(2) Uani 1 1 d U
O11 O 0.5597(3) 0.02846(13) 0.2203(5) 0.059(2) Uani 1 1 d U
O3 O 0.4559(3) 0.05427(17) 0.2492(6) 0.081(2) Uani 1 1 d U
O4 O 0.4703(3) 0.02358(16) 0.2061(6) 0.074(2) Uani 1 1 d U
O16 O 0.4696(4) 0.0421(2) 0.4069(7) 0.097(3) Uani 1 1 d U
O6 O 0.4748(5) 0.1724(2) 0.4184(8) 0.118(4) Uani 1 1 d U
O15 O 0.5212(3) 0.02981(15) 0.3550(5) 0.069(2) Uani 1 1 d U
O14 O 0.2692(4) 0.01042(17) -0.0794(6) 0.082(2) Uani 1 1 d U
O13 O 0.2257(4) 0.0326(2) -0.1146(7) 0.101(3) Uani 1 1 d U
O10 O 0.2234(4) 0.00292(17) 0.0623(6) 0.083(2) Uani 1 1 d U
O9 O 0.1972(4) 0.03206(17) 0.0363(7) 0.088(2) Uani 1 1 d U
O8 O 0.4935(3) 0.08619(16) 0.3435(6) 0.081(2) Uani 1 1 d U
O7 O 0.5485(4) 0.0752(2) 0.4062(7) 0.104(3) Uani 1 1 d U
O5 O 0.5228(5) 0.1807(2) 0.4765(9) 0.121(4) Uani 1 1 d U
C18 C 0.5665(4) 0.04749(17) 0.2173(7) 0.050(3) Uani 1 1 d U
C15 C 0.1953(4) 0.01492(19) 0.0635(7) 0.051(3) Uani 1 1 d U
C5 C 0.3180(4) 0.0275(2) 0.0605(8) 0.064(3) Uani 1 1 d U
C1 C 0.3516(4) 0.0352(2) 0.1030(8) 0.062(3) Uani 1 1 d U
C16 C 0.5973(4) 0.05373(17) 0.1655(8) 0.053(3) Uani 1 1 d U
C6 C 0.4490(4) 0.0400(2) 0.2123(8) 0.061(3) Uani 1 1 d U
C13 C 0.1572(4) 0.00963(19) 0.0954(7) 0.051(3) Uani 1 1 d U
C12 C 0.5263(6) 0.0901(3) 0.3912(11) 0.088(3) Uani 1 1 d U
C2 C 0.3569(4) 0.0546(2) 0.1259(8) 0.062(2) Uani 1 1 d U
C4 C 0.4119(4) 0.0416(2) 0.1720(8) 0.063(3) Uani 1 1 d U
C10 C 0.5262(6) 0.1096(3) 0.4209(11) 0.092(3) Uani 1 1 d U
C14 C 0.1448(5) -0.0097(2) 0.1049(9) 0.072(3) Uani 1 1 d U
C17 C 0.6102(4) 0.07330(19) 0.1502(9) 0.065(3) Uani 1 1 d U
C7 C 0.5175(6) 0.1428(3) 0.4292(11) 0.092(3) Uani 1 1 d U
C3 C 0.3874(5) 0.0585(2) 0.1663(9) 0.071(3) Uani 1 1 d U
C9 C 0.5578(6) 0.1165(3) 0.4638(11) 0.098(3) Uani 1 1 d U
C8 C 0.5513(6) 0.1390(3) 0.4749(11) 0.098(3) Uani 1 1 d U
C11 C 0.5059(7) 0.1671(3) 0.4556(13) 0.101(4) Uani 1 1 d U
C21 C 0.2484(4) 0.0170(2) -0.1260(7) 0.056(3) Uani 1 1 d U
C20 C 0.2439(9) 0.0140(5) -0.1986(14) 0.053(4) Uani 0.50 1 d PU
C20A C 0.2524(9) 0.0018(5) -0.1879(15) 0.054(4) Uani 0.50 1 d PU
C24 C 0.4958(5) 0.0296(2) 0.4034(8) 0.062(3) Uani 1 1 d U
C23A C 0.5488(9) 0.0007(4) 0.4585(14) 0.055(4) Uani 0.50 1 d PU
C23 C 0.4487(9) 0.0146(4) 0.4965(14) 0.057(4) Uani 0.50 1 d PU
C22A C 0.5152(9) 0.0139(4) 0.4608(14) 0.054(4) Uani 0.50 1 d PU
C22 C 0.4821(10) 0.0130(4) 0.4533(15) 0.059(4) Uani 0.50 1 d PU
C19A C 0.2204(9) 0.0238(4) -0.2398(14) 0.057(4) Uani 0.50 1 d PU
C19 C 0.2783(9) -0.0152(4) -0.1854(15) 0.056(4) Uani 0.50 1 d PU
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O12 Zn1 O8 101.1(4) . .
O12 Zn1 O3 103.2(5) . .
O8 Zn1 O3 100.8(5) . .
O12 Zn1 O15 96.5(4) . .
O8 Zn1 O15 138.3(5) . .
O3 Zn1 O15 111.6(4) . .
O12 Zn1 O16 152.8(5) . .
O8 Zn1 O16 96.4(5) . .
O3 Zn1 O16 93.8(5) . .
O15 Zn1 O16 57.1(4) . .
O12 Zn1 C24 125.2(5) . .
O8 Zn1 C24 117.5(5) . .
O3 Zn1 C24 105.7(5) . .
O15 Zn1 C24 29.3(4) . .
O16 Zn1 C24 27.9(4) . .
O11 Zn2 O10 163.3(4) 20 .
O11 Zn2 O1 90.0(4) 20 .
O10 Zn2 O1 98.6(4) . .
O11 Zn2 O14 95.0(4) 20 .
O10 Zn2 O14 99.6(5) . .
O1 Zn2 O14 87.4(4) . .
O11 Zn2 O4 93.5(4) 20 20
O10 Zn2 O4 80.4(5) . 20
O1 Zn2 O4 170.3(4) . 20
O14 Zn2 O4 83.3(4) . 20
O11 Zn2 O15 85.0(4) 20 20
O10 Zn2 O15 80.6(4) . 20
O1 Zn2 O15 91.0(4) . 20
O14 Zn2 O15 178.4(4) . 20
O4 Zn2 O15 98.3(4) 20 20
O2 Zn3 O5 107.6(6) . 10_554
O2 Zn3 O9 114.2(5) . .
O5 Zn3 O9 95.9(6) 10_554 .
O2 Zn3 O13 138.8(5) . .
O5 Zn3 O13 94.5(6) 10_554 .
O9 Zn3 O13 96.9(5) . .
C1 S1 C4 92.6(7) . .
C7 S2 C10 93.4(11) . .
S3 S3 C13 130(9) 4 .
S3 S3 C13 42(7) 4 4
C13 S3 C13 94.6(10) . 4
S4 S4 C16 86(6) 4_655 4_655
S4 S4 C16 80(6) 4_655 .
C16 S4 C16 90.4(8) 4_655 .
C23A S6 C22A 70.3(19) . .
C23A S6 C23 58.0(17) . 17_656
C22A S6 C23 119.4(19) . 17_656
C23A S6 C22 104.8(19) . 17_656
C22A S6 C22 120.0(18) . 17_656
C23 S6 C22 54.9(15) 17_656 17_656
C23A S6 S6 127.2(16) . 17_656
C22A S6 S6 73.7(14) . 17_656
C23 S6 S6 113.9(13) 17_656 17_656
C22 S6 S6 63.1(12) 17_656 17_656
C23A S6 C22 110.8(17) . .
C22A S6 C22 42.3(16) . .
C23 S6 C22 158.6(17) 17_656 .
C22 S6 C22 119.1(12) 17_656 .
S6 S6 C22 56.0(11) 17_656 .
C23A S6 C22A 143.3(18) . 17_656
C22A S6 C22A 117.1(13) . 17_656
C23 S6 C22A 91.3(15) 17_656 17_656
C22 S6 C22A 38.9(14) 17_656 17_656
S6 S6 C22A 43.4(10) 17_656 17_656
C22 S6 C22A 90.7(13) . 17_656
C19 S5 C20A 76(2) . .
C19 S5 C19A 80.1(19) . 25_554
C20A S5 C19A 145(2) . 25_554
C19 S5 C20 128(2) . 25_554
C20A S5 C20 127.8(19) . 25_554
C19A S5 C20 53.6(17) 25_554 25_554
C19 S5 C20 102.6(18) . .
C20A S5 C20 27.2(17) . .
C19A S5 C20 161.0(18) 25_554 .
C20 S5 C20 114.3(12) 25_554 .
C19 S5 C20A 155(2) . 25_554
C20A S5 C20A 108.9(15) . 25_554
C19A S5 C20A 82.8(16) 25_554 25_554
C20 S5 C20A 29.8(12) 25_554 25_554
C20 S5 C20A 88.0(12) . 25_554
C19 S5 S5 137.8(18) . 25_554
C20A S5 S5 69.8(15) . 25_554
C19A S5 S5 114.7(14) 25_554 25_554
C20 S5 S5 63.1(12) 25_554 25_554
C20 S5 S5 51.2(10) . 25_554
C20A S5 S5 39.1(10) 25_554 25_554
C5 O1 Zn2 132.7(9) . .
C5 O2 Zn3 133.9(10) . .
C18 O12 Zn1 126.9(9) . .
C18 O11 Zn2 139.6(8) . 28
C6 O3 Zn1 127.7(11) . .
C6 O4 Zn2 137.8(9) . 28
C24 O16 Zn1 85.5(10) . .
C24 O15 Zn1 95.4(9) . .
C24 O15 Zn2 125.2(10) . 28
Zn1 O15 Zn2 101.0(4) . 28
C21 O14 Zn2 143.8(11) . .
C21 O13 Zn3 101.4(10) . .
C15 O10 Zn2 148.0(11) . .
C15 O9 Zn3 122.5(10) . .
C12 O8 Zn1 104.4(10) . .
C11 O5 Zn3 129.1(18) . 10
O11 C18 O12 126.8(11) . .
O11 C18 C16 115.0(10) . .
O12 C18 C16 117.9(10) . .
O10 C15 O9 122.3(13) . .
O10 C15 C13 121.6(12) . .
O9 C15 C13 116.0(13) . .
O1 C5 O2 126.3(13) . .
O1 C5 C1 119.4(14) . .
O2 C5 C1 114.3(13) . .
C2 C1 C5 126.6(14) . .
C2 C1 S1 107.7(11) . .
C5 C1 S1 125.6(11) . .
C17 C16 C18 127.7(11) . .
C17 C16 S4 112.8(11) . 4_655
C18 C16 S4 119.5(10) . 4_655
C17 C16 S4 111.6(11) . .
C18 C16 S4 119.2(11) . .
S4 C16 S4 13.4(12) 4_655 .
O3 C6 O4 126.6(14) . .
O3 C6 C4 115.0(14) . .
O4 C6 C4 118.4(13) . .
C14 C13 C15 123.5(13) . .
C14 C13 S3 116.3(18) . .
C15 C13 S3 120.2(16) . .
C14 C13 S3 109.8(14) . 4
C15 C13 S3 126.8(15) . 4
S3 C13 S3 7(3) . 4
O7 C12 C10 128(2) . .
O7 C12 O8 116.9(15) . .
C10 C12 O8 114.8(17) . .
C3 C2 C1 118.4(15) . .
C3 C4 C6 127.0(14) . .
C3 C4 S1 110.1(11) . .
C6 C4 S1 122.7(11) . .
C9 C10 C12 122.2(19) . .
C9 C10 S2 112.5(14) . .
C12 C10 S2 124.5(17) . .
C13 C14 C14 109.6(9) . 4
C17 C17 C16 111.8(8) 4_655 .
S2 C7 C8 125.2(17) . .
S2 C7 C11 131.3(17) . .
C8 C7 C11 98.6(16) . .
C2 C3 C4 110.8(14) . .
C10 C9 C8 106.9(19) . .
C7 C8 C9 100.9(17) . .
O5 C11 O6 113(2) . .
O5 C11 C7 137(2) . .
O6 C11 C7 105.0(18) . .
O14 C21 O13 119.2(14) . .
O14 C21 C20 138.0(18) . .
O13 C21 C20 102.3(17) . .
O14 C21 C20A 107.1(16) . .
O13 C21 C20A 133.3(17) . .
C20 C21 C20A 33.7(13) . .
C20A C20 C19A 143(4) . .
C20A C20 C21 82(3) . .
C19A C20 C21 127(3) . .
C20A C20 S5 91(3) . 25_554
C19A C20 S5 54.5(16) . 25_554
C21 C20 S5 162(3) . 25_554
C20A C20 S5 38(2) . .
C19A C20 S5 118(2) . .
C21 C20 S5 114(2) . .
S5 C20 S5 65.7(12) 25_554 .
C20 C20A S5 114(4) . .
C20 C20A C19 159(4) . .
S5 C20A C19 49.1(17) . .
C20 C20A C21 65(3) . .
S5 C20A C21 152(3) . .
C19 C20A C21 122(2) . .
C20 C20A S5 60(3) . 25_554
S5 C20A S5 71.1(15) . 25_554
C19 C20A S5 116(2) . 25_554
C21 C20A S5 122(2) . 25_554
C20 C20A C19A 22(2) . .
S5 C20A C19A 104(2) . .
C19 C20A C19A 153(2) . .
C21 C20A C19A 83.3(17) . .
S5 C20A C19A 38.9(10) 25_554 .
O16 C24 O15 121.6(14) . .
O16 C24 C22 103.5(17) . .
O15 C24 C22 132.7(16) . .
O16 C24 C22A 132.5(16) . .
O15 C24 C22A 104.1(15) . .
C22 C24 C22A 40.9(14) . .
O16 C24 Zn1 66.7(9) . .
O15 C24 Zn1 55.2(7) . .
C22 C24 Zn1 167.1(16) . .
C22A C24 Zn1 152.0(14) . .
S6 C23A C23 72(2) . 17_656
S6 C23A C22A 56.5(18) . .
C23 C23A C22A 119(3) 17_656 .
C23A C23 C22 106(3) 17_656 .
C23A C23 S6 50.2(17) 17_656 17_656
C22 C23 S6 64.4(18) . 17_656
C22 C22A S6 89(3) . .
C22 C22A C23A 138(3) . .
S6 C22A C23A 53.2(16) . .
C22 C22A C24 64(2) . .
S6 C22A C24 137(2) . .
C23A C22A C24 132(2) . .
C22 C22A S6 60(2) . 17_656
S6 C22A S6 62.9(13) . 17_656
C23A C22A S6 106(2) . 17_656
C24 C22A S6 118.8(19) . 17_656
C22A C22 C23 135(3) . .
C22A C22 C24 75(2) . .
C23 C22 C24 124(2) . .
C22A C22 S6 81(2) . 17_656
C23 C22 S6 60.7(16) . 17_656
C24 C22 S6 145(2) . 17_656
C22A C22 S6 49.2(19) . .
C23 C22 S6 117(2) . .
C24 C22 S6 116(2) . .
S6 C22 S6 60.9(12) 17_656 .
C20 C19A S5 72.0(19) . 25_554
C20 C19A C19 112(2) . 25_554
S5 C19A C19 44.2(14) 25_554 25_554
C20 C19A C20A 14.8(17) . .
S5 C19A C20A 58.3(13) 25_554 .
C19 C19A C20A 100.8(18) 25_554 .
S5 C19 C20A 54.5(18) . .
S5 C19 C19A 55.6(16) . 25_554
C20A C19 C19A 106(2) . 25_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O12 1.953(10) .
Zn1 O8 1.955(10) .
Zn1 O3 1.969(12) .
Zn1 O15 2.101(10) .
Zn1 O16 2.345(13) .
Zn1 C24 2.546(14) .
Zn2 O11 1.972(9) 20
Zn2 O10 2.003(12) .
Zn2 O1 2.058(10) .
Zn2 O14 2.121(11) .
Zn2 O4 2.132(11) 20
Zn2 O15 2.282(10) 20
Zn3 O2 1.891(11) .
Zn3 O5 1.909(14) 10_554
Zn3 O9 1.947(11) .
Zn3 O13 2.117(15) .
S1 C1 1.666(15) .
S1 C4 1.698(15) .
S2 C7 1.34(2) .
S2 C10 1.65(2) .
S3 S3 0.29(11) 4
S3 C13 1.54(4) .
S3 C13 1.74(4) 4
S4 S4 0.40(4) 4_655
S4 C16 1.68(2) 4_655
S4 C16 1.70(2) .
S6 C23A 1.20(3) .
S6 C22A 1.24(3) .
S6 C23 1.48(3) 17_656
S6 C22 1.53(3) 17_656
S6 S6 1.612(15) 17_656
S6 C22 1.64(3) .
S6 C22A 1.74(3) 17_656
S5 C19 1.09(3) .
S5 C20A 1.17(3) .
S5 C19A 1.29(3) 25_554
S5 C20 1.51(3) 25_554
S5 C20 1.73(3) .
S5 C20A 1.75(3) 25_554
S5 S5 1.764(15) 25_554
O1 C5 1.250(17) .
O2 C5 1.313(18) .
O12 C18 1.258(15) .
O11 C18 1.261(14) .
O11 Zn2 1.972(9) 28
O3 C6 1.189(17) .
O4 C6 1.289(17) .
O4 Zn2 2.132(11) 28
O16 C24 1.194(18) .
O6 C11 1.30(3) .
O15 C24 1.252(17) .
O15 Zn2 2.282(10) 28
O14 C21 1.206(17) .
O13 C21 1.287(17) .
O10 C15 1.214(16) .
O9 C15 1.234(16) .
O8 C12 1.44(2) .
O7 C12 1.25(2) .
O5 C11 1.12(2) .
O5 Zn3 1.909(14) 10
C18 C16 1.481(17) .
C15 C13 1.444(18) .
C5 C1 1.47(2) .
C1 C2 1.354(19) .
C16 C17 1.375(17) .
C16 S4 1.68(2) 4_655
C6 C4 1.46(2) .
C13 C14 1.337(18) .
C13 S3 1.74(4) 4
C12 C10 1.39(2) .
C2 C3 1.30(2) .
C4 C3 1.37(2) .
C10 C9 1.41(3) .
C14 C14 1.52(3) 4
C17 C17 1.38(3) 4_655
C7 C8 1.44(3) .
C7 C11 1.71(3) .
C9 C8 1.50(3) .
C21 C20 1.41(3) .
C21 C20A 1.55(3) .
C20 C20A 0.87(3) .
C20 C19A 1.28(4) .
C20 S5 1.51(3) 25_554
C20A C19 1.40(4) .
C20A S5 1.75(3) 25_554
C20A C19A 2.04(4) .
C24 C22 1.51(3) .
C24 C22A 1.63(3) .
C23A C23 1.32(4) 17_656
C23A C22A 1.41(4) .
C23 C23A 1.32(4) 17_656
C23 C22 1.39(4) .
C23 S6 1.48(3) 17_656
C22A C22 1.11(4) .
C22A S6 1.74(3) 17_656
C22 S6 1.53(3) 17_656
C19A S5 1.29(3) 25_554
C19A C19 1.54(4) 25_554
C19 C19A 1.54(4) 25_554
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 0.026 0.059 -0.009 21469.5 4190.1
