#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:21:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179661 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/14/4511400.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_4511400
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            'C66 H58 N6 O38 S8 Zn7'
_chemical_formula_weight         2257.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_cell_angle_alpha                94.142(4)
_cell_angle_beta                 113.527(5)
_cell_angle_gamma                110.215(4)
_cell_formula_units_Z            1
_cell_length_a                   15.5168(7)
_cell_length_b                   16.7790(8)
_cell_length_c                   18.7394(11)
_cell_measurement_reflns_used    4471
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.6537
_cell_measurement_theta_min      2.4354
_cell_volume                     4070.6(4)
_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      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0898
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14821
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.921
_exptl_crystal_density_meas      0.9209(1)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1138
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;

;
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         9907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0518
_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)+(0.0723P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                6168
_reflns_number_total             9907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500436g_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               4511400
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
Zn1 Zn 0.5000 0.5000 0.5000 0.0360(2) Uani 1 2 d S
Zn2 Zn 0.42982(5) 0.41057(4) 0.28820(4) 0.0429(2) Uani 1 1 d .
Zn3 Zn 1.19115(4) 0.87693(4) 0.46624(4) 0.0452(2) Uani 1 1 d .
Zn4 Zn 1.00845(5) 0.80840(4) 0.27560(4) 0.0454(2) Uani 1 1 d .
S1 S 0.26838(13) 0.13098(10) 0.31983(10) 0.0610(5) Uani 1 1 d .
S2 S 0.76722(11) 0.62936(11) 0.35886(10) 0.0603(5) Uani 1 1 d .
S3 S 1.29331(11) 0.65218(9) 0.38312(9) 0.0498(4) Uani 1 1 d .
S4 S 0.74845(13) 0.72240(12) -0.00409(10) 0.0678(5) Uani 1 1 d .
O1 O 0.1095(3) -0.0817(2) 0.3637(2) 0.0516(11) Uani 1 1 d .
O2 O 0.1259(4) -0.0575(3) 0.2549(3) 0.110(2) Uani 1 1 d .
O3 O 0.3937(3) 0.3708(2) 0.4424(2) 0.0529(11) Uani 1 1 d .
O4 O 0.3947(3) 0.3105(2) 0.3323(3) 0.0559(11) Uani 1 1 d .
O5 O 0.6024(3) 0.4954(2) 0.4546(2) 0.0500(10) Uani 1 1 d .
O6 O 0.5682(3) 0.5021(3) 0.3279(3) 0.0620(12) Uani 1 1 d .
O7 O 0.9333(3) 0.7457(3) 0.3336(3) 0.0702(14) Uani 1 1 d .
O8 O 1.0563(3) 0.7868(2) 0.4581(2) 0.0566(11) Uani 1 1 d .
O9 O 0.9056(3) 0.7712(3) 0.1625(3) 0.0765(14) Uani 1 1 d .
O10 O 0.8671(6) 0.8677(5) 0.2099(3) 0.164(3) Uani 1 1 d .
O11 O 0.6269(3) 0.6397(3) -0.1749(2) 0.0666(12) Uani 1 1 d .
O12 O 0.5085(4) 0.6924(4) -0.1999(3) 0.124(2) Uani 1 1 d .
O13 O 1.4219(3) 0.5515(2) 0.4095(2) 0.0520(11) Uani 1 1 d .
O14 O 1.3390(3) 0.4693(3) 0.2857(3) 0.0712(13) Uani 1 1 d .
O15 O 1.2089(3) 0.7842(3) 0.3980(3) 0.0571(11) Uani 1 1 d .
O16 O 1.0870(3) 0.7402(3) 0.2703(3) 0.0796(15) Uani 1 1 d .
O17 O 1.3292(3) 0.9737(3) 0.4844(3) 0.0591(12) Uani 1 1 d .
O18 O 1.2750(3) 0.8381(3) 0.5669(2) 0.0631(12) Uani 1 1 d .
O19 O 1.1794(3) 0.9657(3) 0.5422(3) 0.0641(12) Uani 1 1 d .
N1 N 1.3341(6) 0.7374(5) 0.6076(4) 0.102(2) Uani 1 1 d .
N2 N 1.4847(4) 1.0800(4) 0.5668(4) 0.096(2) Uani 1 1 d .
N3 N 1.1077(5) 0.9806(5) 0.6252(4) 0.093(2) Uani 1 1 d .
C1 C 1.4378(7) 0.7990(8) 0.6599(8) 0.220(7) Uani 1 1 d .
H1A H 1.4419 0.8575 0.6609 0.330 Uiso 1 1 calc R
H1B H 1.4836 0.7907 0.6406 0.330 Uiso 1 1 calc R
H1C H 1.4572 0.7900 0.7131 0.330 Uiso 1 1 calc R
C2 C 1.5737(7) 1.1152(7) 0.6472(5) 0.176(5) Uani 1 1 d .
H2A H 1.5572 1.0830 0.6836 0.263 Uiso 1 1 calc R
H2B H 1.5902 1.1759 0.6659 0.263 Uiso 1 1 calc R
H2C H 1.6319 1.1097 0.6443 0.263 Uiso 1 1 calc R
C3 C 1.3181(10) 0.6487(7) 0.6012(6) 0.205(6) Uani 1 1 d .
H3A H 1.2475 0.6122 0.5645 0.308 Uiso 1 1 calc R
H3B H 1.3335 0.6362 0.6530 0.308 Uiso 1 1 calc R
H3C H 1.3624 0.6372 0.5818 0.308 Uiso 1 1 calc R
C4 C 1.1675(7) 0.6226(6) 0.2403(5) 0.139(4) Uani 1 1 d .
H4A H 1.1166 0.6241 0.1931 0.167 Uiso 1 1 calc R
C5 C 1.0685(8) 0.9421(7) 0.6802(6) 0.162(4) Uani 1 1 d .
H5A H 1.0784 0.8891 0.6859 0.243 Uiso 1 1 calc R
H5B H 0.9965 0.9293 0.6588 0.243 Uiso 1 1 calc R
H5C H 1.1052 0.9829 0.7317 0.243 Uiso 1 1 calc R
C6 C 1.2179(7) 0.5659(7) 0.2442(5) 0.158(5) Uani 1 1 d .
H6A H 1.2034 0.5259 0.1996 0.189 Uiso 1 1 calc R
C7 C 0.6889(9) 0.8194(8) 0.0531(5) 0.189(6) Uani 1 1 d .
H7A H 0.6827 0.8565 0.0884 0.227 Uiso 1 1 calc R
C8 C 1.4982(5) 1.1218(4) 0.5060(5) 0.092(3) Uani 1 1 d .
H8A H 1.4361 1.0948 0.4564 0.138 Uiso 1 1 calc R
H8B H 1.5540 1.1157 0.4993 0.138 Uiso 1 1 calc R
H8C H 1.5137 1.1828 0.5216 0.138 Uiso 1 1 calc R
C9 C 1.0999(8) 1.0620(6) 0.6091(5) 0.152(4) Uani 1 1 d .
H9A H 1.1276 1.0799 0.5725 0.227 Uiso 1 1 calc R
H9B H 1.1379 1.1066 0.6584 0.227 Uiso 1 1 calc R
H9C H 1.0288 1.0533 0.5858 0.227 Uiso 1 1 calc R
C10 C 0.7653(6) 0.7907(5) 0.0749(4) 0.099(3) Uani 1 1 d .
C11 C 0.6392(6) 0.7310(5) -0.0691(4) 0.094(3) Uani 1 1 d .
C12 C 0.6209(8) 0.7866(8) -0.0285(5) 0.181(6) Uani 1 1 d .
H12A H 0.5662 0.8024 -0.0531 0.217 Uiso 1 1 calc R
C13 C 0.8521(7) 0.8129(6) 0.1556(5) 0.094(3) Uani 1 1 d .
C14 C 0.8092(5) 0.6274(4) 0.5020(4) 0.0645(19) Uani 1 1 d .
H14A H 0.8043 0.6152 0.5482 0.077 Uiso 1 1 calc R
C15 C 1.2012(5) 0.6732(4) 0.3114(4) 0.0642(18) Uani 1 1 d .
C16 C 1.2877(5) 0.5755(4) 0.3178(4) 0.068(2) Uani 1 1 d .
C17 C 0.5866(6) 0.6836(5) -0.1554(4) 0.080(2) Uani 1 1 d .
C18 C 0.1441(5) -0.0311(4) 0.3258(5) 0.0613(18) Uani 1 1 d .
C19 C 1.2646(5) 0.7632(5) 0.5649(4) 0.075(2) Uani 1 1 d .
H19A H 1.2005 0.7198 0.5291 0.090 Uiso 1 1 calc R
C20 C 1.4010(5) 1.0106(5) 0.5521(5) 0.083(2) Uani 1 1 d .
H20A H 1.3959 0.9885 0.5950 0.100 Uiso 1 1 calc R
C21 C 1.1465(6) 0.9419(5) 0.5904(5) 0.079(2) Uani 1 1 d .
H21A H 1.1494 0.8903 0.6038 0.094 Uiso 1 1 calc R
C22 C 0.2208(4) 0.1083(4) 0.4336(4) 0.0563(17) Uani 1 1 d .
H22A H 0.1932 0.0820 0.4661 0.068 Uiso 1 1 calc R
C23 C 0.8990(4) 0.6860(4) 0.5022(4) 0.0654(19) Uani 1 1 d .
H23A H 0.9599 0.7170 0.5489 0.079 Uiso 1 1 calc R
C24 C 1.3570(5) 0.5287(4) 0.3408(4) 0.0515(16) Uani 1 1 d .
C25 C 0.2084(4) 0.0642(4) 0.3656(4) 0.0520(16) Uani 1 1 d .
C26 C 0.6243(4) 0.5254(4) 0.4013(4) 0.0476(15) Uani 1 1 d .
C27 C 0.8893(4) 0.6933(3) 0.4294(4) 0.0476(15) Uani 1 1 d .
C28 C 1.1604(5) 0.7381(4) 0.3282(4) 0.0511(16) Uani 1 1 d .
C29 C 0.3733(4) 0.3093(4) 0.3900(4) 0.0425(15) Uani 1 1 d .
C30 C 0.7310(4) 0.5910(3) 0.4279(4) 0.0445(15) Uani 1 1 d .
C31 C 0.9662(5) 0.7465(4) 0.4070(4) 0.0487(16) Uani 1 1 d .
C32 C 0.3113(4) 0.2196(3) 0.3946(3) 0.0452(15) Uani 1 1 d .
C33 C 0.2793(4) 0.1980(4) 0.4509(4) 0.0531(16) Uani 1 1 d .
H33A H 0.2947 0.2382 0.4957 0.064 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'
S S 0.1246 0.1234 '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
O3 Zn1 O3 180.000(1) 2_666 .
O3 Zn1 O13 93.90(15) 2_666 2_766
O3 Zn1 O13 86.10(15) . 2_766
O3 Zn1 O13 86.10(15) 2_666 1_455
O3 Zn1 O13 93.90(15) . 1_455
O13 Zn1 O13 180.000(1) 2_766 1_455
O3 Zn1 O5 95.30(15) 2_666 2_666
O3 Zn1 O5 84.70(15) . 2_666
O13 Zn1 O5 94.56(15) 2_766 2_666
O13 Zn1 O5 85.44(15) 1_455 2_666
O3 Zn1 O5 84.70(15) 2_666 .
O3 Zn1 O5 95.30(15) . .
O13 Zn1 O5 85.44(15) 2_766 .
O13 Zn1 O5 94.56(15) 1_455 .
O5 Zn1 O5 180.000(1) 2_666 .
O4 Zn2 O11 104.08(18) . 2_665
O4 Zn2 O6 124.78(17) . .
O11 Zn2 O6 110.34(19) 2_665 .
O4 Zn2 O14 107.88(18) . 1_455
O11 Zn2 O14 100.10(19) 2_665 1_455
O6 Zn2 O14 106.95(18) . 1_455
O8 Zn3 O17 174.78(17) . .
O8 Zn3 O19 86.76(17) . .
O17 Zn3 O19 88.47(17) . .
O8 Zn3 O15 92.86(16) . .
O17 Zn3 O15 91.71(16) . .
O19 Zn3 O15 175.40(16) . .
O8 Zn3 O18 89.50(15) . .
O17 Zn3 O18 88.33(16) . .
O19 Zn3 O18 89.66(17) . .
O15 Zn3 O18 85.76(16) . .
O8 Zn3 O1 91.97(14) . 1_665
O17 Zn3 O1 90.23(15) . 1_665
O19 Zn3 O1 90.74(16) . 1_665
O15 Zn3 O1 93.85(15) . 1_665
O18 Zn3 O1 178.49(15) . 1_665
O16 Zn4 O9 99.0(2) . .
O16 Zn4 O7 102.3(2) . .
O9 Zn4 O7 105.16(18) . .
O16 Zn4 O1 106.27(16) . 1_665
O9 Zn4 O1 140.57(18) . 1_665
O7 Zn4 O1 98.49(18) . 1_665
O16 Zn4 C18 103.5(2) . 1_665
O9 Zn4 C18 116.4(2) . 1_665
O7 Zn4 C18 125.9(2) . 1_665
O1 Zn4 C18 28.43(18) 1_665 1_665
O16 Zn4 C13 126.1(3) . .
O9 Zn4 C13 27.1(2) . .
O7 Zn4 C13 97.9(2) . .
O1 Zn4 C13 119.4(2) 1_665 .
C18 Zn4 C13 103.6(2) 1_665 .
C32 S1 C25 90.7(3) . .
C30 S2 C27 92.7(3) . .
C16 S3 C15 93.0(3) . .
C10 S4 C11 94.2(4) . .
C18 O1 Zn4 101.8(4) . 1_445
C18 O1 Zn3 129.4(4) . 1_445
Zn4 O1 Zn3 106.49(15) 1_445 1_445
C29 O3 Zn1 140.4(4) . .
C29 O4 Zn2 125.1(4) . .
C26 O5 Zn1 134.5(4) . .
C26 O6 Zn2 117.9(4) . .
C31 O7 Zn4 129.5(4) . .
C31 O8 Zn3 138.1(4) . .
C13 O9 Zn4 106.5(5) . .
C17 O11 Zn2 116.7(4) . 2_665
C24 O13 Zn1 140.4(4) . 1_655
C24 O14 Zn2 126.0(4) . 1_655
C28 O15 Zn3 136.1(4) . .
C28 O16 Zn4 125.2(4) . .
C20 O17 Zn3 121.7(4) . .
C19 O18 Zn3 122.7(5) . .
C21 O19 Zn3 120.9(5) . .
C19 N1 C3 123.7(8) . .
C19 N1 C1 121.2(8) . .
C3 N1 C1 114.9(8) . .
C20 N2 C8 122.9(6) . .
C20 N2 C2 121.2(7) . .
C8 N2 C2 115.7(6) . .
C21 N3 C9 120.9(7) . .
C21 N3 C5 121.3(8) . .
C9 N3 C5 117.7(7) . .
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N2 C2 H2A 109.5 . .
N2 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N2 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N1 C3 H3A 109.5 . .
N1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
N1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C15 C4 C6 112.1(7) . .
C15 C4 H4A 123.9 . .
C6 C4 H4A 123.9 . .
N3 C5 H5A 109.5 . .
N3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C16 C6 C4 113.3(7) . .
C16 C6 H6A 123.4 . .
C4 C6 H6A 123.4 . .
C10 C7 C12 111.7(8) . .
C10 C7 H7A 124.1 . .
C12 C7 H7A 124.1 . .
N2 C8 H8A 109.5 . .
N2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N3 C9 H9A 109.5 . .
N3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 C13 127.2(8) . .
C7 C10 S4 110.3(6) . .
C13 C10 S4 122.5(6) . .
C12 C11 C17 132.2(7) . .
C12 C11 S4 107.9(6) . .
C17 C11 S4 119.9(6) . .
C11 C12 C7 115.8(7) . .
C11 C12 H12A 122.1 . .
C7 C12 H12A 122.1 . .
O10 C13 O9 123.9(8) . .
O10 C13 C10 121.1(9) . .
O9 C13 C10 115.1(8) . .
O10 C13 Zn4 77.5(5) . .
O9 C13 Zn4 46.4(4) . .
C10 C13 Zn4 161.3(7) . .
C30 C14 C23 112.5(5) . .
C30 C14 H14A 123.8 . .
C23 C14 H14A 123.8 . .
C4 C15 C28 125.3(6) . .
C4 C15 S3 110.8(5) . .
C28 C15 S3 123.8(5) . .
C6 C16 C24 126.1(7) . .
C6 C16 S3 110.7(5) . .
C24 C16 S3 123.1(5) . .
O12 C17 O11 126.7(7) . .
O12 C17 C11 117.3(8) . .
O11 C17 C11 116.0(6) . .
O2 C18 O1 122.3(6) . .
O2 C18 C25 118.0(6) . .
O1 C18 C25 119.6(6) . .
O2 C18 Zn4 73.1(4) . 1_445
O1 C18 Zn4 49.8(3) . 1_445
C25 C18 Zn4 166.1(5) . 1_445
O18 C19 N1 126.3(7) . .
O18 C19 H19A 116.9 . .
N1 C19 H19A 116.9 . .
O17 C20 N2 123.3(7) . .
O17 C20 H20A 118.3 . .
N2 C20 H20A 118.3 . .
O19 C21 N3 127.9(7) . .
O19 C21 H21A 116.1 . .
N3 C21 H21A 116.1 . .
C25 C22 C33 113.0(6) . .
C25 C22 H22A 123.5 . .
C33 C22 H22A 123.5 . .
C27 C23 C14 113.9(6) . .
C27 C23 H23A 123.0 . .
C14 C23 H23A 123.0 . .
O13 C24 O14 128.1(6) . .
O13 C24 C16 116.6(6) . .
O14 C24 C16 115.3(6) . .
C22 C25 C18 127.4(6) . .
C22 C25 S1 112.2(4) . .
C18 C25 S1 120.1(5) . .
O6 C26 O5 126.9(5) . .
O6 C26 C30 115.7(6) . .
O5 C26 C30 117.2(6) . .
C23 C27 C31 128.9(6) . .
C23 C27 S2 110.0(4) . .
C31 C27 S2 121.1(5) . .
O16 C28 O15 129.5(6) . .
O16 C28 C15 115.8(6) . .
O15 C28 C15 114.7(6) . .
O3 C29 O4 129.2(5) . .
O3 C29 C32 115.4(6) . .
O4 C29 C32 115.3(6) . .
C14 C30 C26 129.7(6) . .
C14 C30 S2 110.8(4) . .
C26 C30 S2 119.5(5) . .
O8 C31 O7 124.8(5) . .
O8 C31 C27 120.2(6) . .
O7 C31 C27 115.1(5) . .
C33 C32 C29 128.5(6) . .
C33 C32 S1 112.1(4) . .
C29 C32 S1 119.3(5) . .
C32 C33 C22 112.0(6) . .
C32 C33 H33A 124.0 . .
C22 C33 H33A 124.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 2.086(4) 2_666
Zn1 O3 2.086(4) .
Zn1 O13 2.094(4) 2_766
Zn1 O13 2.094(4) 1_455
Zn1 O5 2.100(4) 2_666
Zn1 O5 2.100(4) .
Zn2 O4 1.931(4) .
Zn2 O11 1.931(4) 2_665
Zn2 O6 1.950(4) .
Zn2 O14 1.967(4) 1_455
Zn3 O8 2.053(4) .
Zn3 O17 2.068(4) .
Zn3 O19 2.090(4) .
Zn3 O15 2.103(4) .
Zn3 O18 2.116(4) .
Zn3 O1 2.154(4) 1_665
Zn4 O16 1.961(4) .
Zn4 O9 1.962(4) .
Zn4 O7 1.994(4) .
Zn4 O1 2.020(4) 1_665
Zn4 C18 2.589(6) 1_665
Zn4 C13 2.598(9) .
S1 C32 1.700(6) .
S1 C25 1.708(6) .
S2 C30 1.689(5) .
S2 C27 1.697(6) .
S3 C16 1.665(6) .
S3 C15 1.690(6) .
S4 C10 1.677(8) .
S4 C11 1.710(6) .
O1 C18 1.259(7) .
O1 Zn4 2.020(4) 1_445
O1 Zn3 2.154(4) 1_445
O2 C18 1.254(7) .
O3 C29 1.230(6) .
O4 C29 1.250(6) .
O5 C26 1.262(6) .
O6 C26 1.239(6) .
O7 C31 1.260(6) .
O8 C31 1.229(6) .
O9 C13 1.234(9) .
O10 C13 1.209(9) .
O11 C17 1.235(8) .
O11 Zn2 1.931(4) 2_665
O12 C17 1.234(7) .
O13 C24 1.203(6) .
O13 Zn1 2.094(4) 1_655
O14 C24 1.251(7) .
O14 Zn2 1.967(4) 1_655
O15 C28 1.240(6) .
O16 C28 1.235(6) .
O17 C20 1.231(7) .
O18 C19 1.207(7) .
O19 C21 1.231(8) .
N1 C19 1.294(7) .
N1 C3 1.409(10) .
N1 C1 1.437(11) .
N2 C20 1.320(8) .
N2 C8 1.428(8) .
N2 C2 1.473(9) .
N3 C21 1.315(9) .
N3 C9 1.455(9) .
N3 C5 1.475(9) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 C15 1.320(9) .
C4 C6 1.414(9) .
C4 H4A 0.9300 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C16 1.325(9) .
C6 H6A 0.9300 .
C7 C10 1.356(10) .
C7 C12 1.395(11) .
C7 H7A 0.9300 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C13 1.478(10) .
C11 C12 1.336(10) .
C11 C17 1.491(9) .
C12 H12A 0.9300 .
C14 C30 1.340(7) .
C14 C23 1.399(7) .
C14 H14A 0.9300 .
C15 C28 1.506(8) .
C16 C24 1.490(8) .
C18 C25 1.497(8) .
C18 Zn4 2.589(6) 1_445
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C25 1.333(8) .
C22 C33 1.395(7) .
C22 H22A 0.9300 .
C23 C27 1.332(7) .
C23 H23A 0.9300 .
C26 C30 1.484(7) .
C27 C31 1.454(7) .
C29 C32 1.511(7) .
C32 C33 1.356(7) .
C33 H33A 0.9300 .
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 -0.022 -0.001 0.000 2245.5 -1.0
