#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:19:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180034 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/28/7032869.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_7032869
loop_
_publ_author_name
'Dutta, Ranjan'
'Akhuli, Bidyut'
'Ghosh, Pradyut'
_publ_section_title
;
 Encapsulation of [(SO4)4(H2O)12](8-) clusters in a metal organic
 framework of pyridyl functionalized cyanuric acid based tris-urea.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15075
_journal_page_last               15078
_journal_paper_doi               10.1039/c4dt02877e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C216 H240 N96 O140 S8 Zn8'
_chemical_formula_weight         7200.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   26.799(3)
_cell_length_b                   26.799(3)
_cell_length_c                   15.7884(18)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.85
_cell_measurement_theta_min      2.18
_cell_volume                     9819.9(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'MERCURY 3.1'
_computing_publication_material  'ORTEP 3V.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            101126
_diffrn_reflns_theta_full        23.91
_diffrn_reflns_theta_max         23.91
_diffrn_reflns_theta_min         0.88
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.9083
_exptl_absorpt_correction_T_min  0.8471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
The unit cell contains disordered water and methanol molecules which have been treated 
as a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         1.712
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         10157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2638
_refine_ls_wR_factor_ref         0.2759
_reflns_number_gt                8005
_reflns_number_total             10157
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02877e2.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7032869--7032870.cif.
;
_cod_original_cell_volume        9819.5(19)
_cod_original_sg_symbol_H-M      'P-3   '
_cod_database_code               7032869
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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 0.41701(3) 0.32052(2) 0.32789(3) 0.0302(2) Uani 1 1 d .
S2 S 0.66383(6) 0.54787(6) 0.14831(8) 0.0398(4) Uani 1 1 d .
Zn2 Zn 0.6667 0.3333 0.04641(6) 0.0304(3) Uani 1 3 d S
S1 S 0.6667 0.3333 0.43640(15) 0.0415(6) Uani 1 3 d S
O9 O 0.48208(15) 0.31788(15) 0.2531(2) 0.0363(8) Uani 1 1 d .
O10 O 0.34869(15) 0.31693(15) 0.4121(2) 0.0355(8) Uani 1 1 d .
O16 O 0.42150(17) 0.33121(17) -0.3220(2) 0.0460(10) Uani 1 1 d .
O12 O 0.48725(17) 0.16087(17) 0.6249(2) 0.0477(10) Uani 1 1 d .
O18 O 0.38963(17) 0.27796(19) -0.0457(2) 0.0528(11) Uani 1 1 d .
O17 O 0.23887(19) 0.22487(19) -0.2237(3) 0.0551(11) Uani 1 1 d .
O15 O 0.49419(16) 0.40626(17) 0.0119(2) 0.0431(9) Uani 1 1 d .
O14 O 0.2384(2) 0.07789(19) 0.0509(3) 0.0625(13) Uani 1 1 d .
O2 O 0.63653(19) 0.50607(17) 0.2181(2) 0.0523(11) Uani 1 1 d .
O4 O 0.66062(16) 0.60019(16) 0.1675(2) 0.0421(9) Uani 1 1 d .
O1 O 0.63441(17) 0.52380(16) 0.0681(2) 0.0448(10) Uani 1 1 d .
O3 O 0.72441(18) 0.56249(18) 0.1418(2) 0.0505(10) Uani 1 1 d .
O5 O 0.7016(2) 0.3094(2) 0.4035(3) 0.0681(13) Uani 1 1 d .
O6 O 0.6667 0.3333 0.5260(5) 0.063(2) Uani 1 3 d S
O11 O 0.55488(15) 0.29049(16) 0.7616(2) 0.0385(9) Uani 1 1 d .
N8 N 0.34778(19) 0.25687(18) 0.2509(2) 0.0325(10) Uani 1 1 d .
N11 N 0.41339(18) 0.38374(17) 0.2460(2) 0.0285(9) Uani 1 1 d .
N7 N 0.47835(17) 0.38882(17) 0.4073(2) 0.0289(9) Uani 1 1 d .
N6 N 0.41476(17) 0.25387(17) 0.4063(2) 0.0306(10) Uani 1 1 d .
N3 N 0.63161(18) 0.27581(17) 0.7611(2) 0.0304(9) Uani 1 1 d .
N2 N 0.60409(19) 0.53135(18) 0.3773(2) 0.0348(10) Uani 1 1 d .
H2 H 0.6098 0.5253 0.3257 0.042 Uiso 1 1 calc R
N13 N 0.45274(19) 0.4163(2) -0.1073(2) 0.0387(11) Uani 1 1 d .
H13 H 0.4282 0.4249 -0.1274 0.046 Uiso 1 1 calc R
N4 N 0.5822(2) 0.21705(19) 0.5990(2) 0.0359(10) Uani 1 1 d .
H4 H 0.6084 0.2442 0.5688 0.043 Uiso 1 1 calc R
N14 N 0.31443(19) 0.25147(19) -0.1326(3) 0.0394(11) Uani 1 1 d .
N5 N 0.51651(19) 0.2264(2) 0.5178(2) 0.0380(11) Uani 1 1 d .
H5 H 0.5463 0.2526 0.4917 0.046 Uiso 1 1 calc R
N15 N 0.3291(2) 0.27642(19) -0.2766(3) 0.0398(11) Uani 1 1 d .
N10 N 0.3073(2) 0.0518(2) 0.0556(3) 0.0513(13) Uani 1 1 d .
H10A H 0.3421 0.0615 0.0695 0.062 Uiso 1 1 calc R
N12 N 0.41700(19) 0.42009(19) 0.0210(2) 0.0354(10) Uani 1 1 d .
H12 H 0.3930 0.4250 -0.0088 0.043 Uiso 1 1 calc R
N9 N 0.3198(2) 0.1292(2) 0.1316(3) 0.0467(12) Uani 1 1 d .
H9A H 0.3520 0.1317 0.1449 0.056 Uiso 1 1 calc R
N1 N 0.6738(2) 0.62396(18) 0.3499(2) 0.0383(11) Uani 1 1 d .
H1 H 0.6710 0.6126 0.2983 0.046 Uiso 1 1 calc R
N16 N 0.40761(18) 0.3058(2) -0.1844(3) 0.0341(10) Uani 1 1 d .
C24 C 0.4630(2) 0.2161(2) 0.4899(3) 0.0344(12) Uani 1 1 d .
C15 C 0.5601(2) 0.4841(2) 0.4208(3) 0.0284(11) Uani 1 1 d .
C25 C 0.4623(2) 0.2577(2) 0.4366(3) 0.0336(12) Uani 1 1 d .
H25 H 0.4973 0.2896 0.4219 0.040 Uiso 1 1 calc R
C19 C 0.6391(2) 0.5862(2) 0.4079(3) 0.0322(12) Uani 1 1 d .
C18 C 0.4715(2) 0.3861(2) 0.4912(3) 0.0304(11) Uani 1 1 d .
H18 H 0.4419 0.3527 0.5155 0.037 Uiso 1 1 calc R
C26 C 0.5262(2) 0.1987(2) 0.5829(3) 0.0352(12) Uani 1 1 d .
C14 C 0.5222(2) 0.4373(2) 0.3746(3) 0.0298(11) Uani 1 1 d .
H14 H 0.5270 0.4391 0.3162 0.036 Uiso 1 1 calc R
C29 C 0.6058(2) 0.3103(2) 0.7617(3) 0.0283(11) Uani 1 1 d .
C23 C 0.4108(3) 0.1691(2) 0.5112(3) 0.0434(14) Uani 1 1 d .
H23 H 0.4091 0.1401 0.5457 0.052 Uiso 1 1 calc R
C21 C 0.3644(2) 0.2084(2) 0.4284(3) 0.0393(13) Uani 1 1 d .
H21 H 0.3306 0.2055 0.4078 0.047 Uiso 1 1 calc R
C28 C 0.5939(2) 0.2129(2) 0.7541(3) 0.0325(12) Uani 1 1 d .
H28A H 0.5543 0.2029 0.7646 0.039 Uiso 1 1 calc R
H28B H 0.6047 0.1939 0.7966 0.039 Uiso 1 1 calc R
C16 C 0.5522(2) 0.4810(2) 0.5094(3) 0.0326(12) Uani 1 1 d .
H16 H 0.5769 0.5116 0.5440 0.039 Uiso 1 1 calc R
C17 C 0.5077(2) 0.4322(2) 0.5434(3) 0.0303(11) Uani 1 1 d .
H17 H 0.5014 0.4296 0.6015 0.036 Uiso 1 1 calc R
C20 C 0.7158(3) 0.6828(2) 0.3697(3) 0.0424(14) Uani 1 1 d .
H20A H 0.7487 0.6950 0.3326 0.051 Uiso 1 1 calc R
H20B H 0.7290 0.6844 0.4274 0.051 Uiso 1 1 calc R
C27 C 0.5984(3) 0.1916(2) 0.6663(3) 0.0394(13) Uani 1 1 d .
H27A H 0.6378 0.2004 0.6572 0.047 Uiso 1 1 calc R
H27B H 0.5739 0.1501 0.6642 0.047 Uiso 1 1 calc R
C22 C 0.3607(3) 0.1660(2) 0.4800(4) 0.0450(14) Uani 1 1 d .
H22 H 0.3249 0.1351 0.4945 0.054 Uiso 1 1 calc R
O13 O 0.63833(15) 0.59901(15) 0.4839(2) 0.0353(8) Uani 1 1 d .
C1 C 0.3890(2) 0.3058(2) -0.2658(3) 0.0391(13) Uani 1 1 d .
C3 C 0.3714(2) 0.2779(2) -0.1179(3) 0.0370(13) Uani 1 1 d .
C2 C 0.2902(3) 0.2486(2) -0.2121(3) 0.0417(13) Uani 1 1 d .
C5 C 0.2744(2) 0.2254(3) -0.0601(3) 0.0436(14) Uani 1 1 d .
H5A H 0.2871 0.2041 -0.0250 0.052 Uiso 1 1 calc R
H5B H 0.2361 0.1986 -0.0810 0.052 Uiso 1 1 calc R
C4 C 0.3062(2) 0.2751(2) -0.3610(3) 0.0383(13) Uani 1 1 d .
H4A H 0.2750 0.2364 -0.3727 0.046 Uiso 1 1 calc R
H4B H 0.3362 0.2843 -0.4027 0.046 Uiso 1 1 calc R
C33 C 0.3083(2) 0.1711(2) 0.1674(3) 0.0365(12) Uani 1 1 d .
C34 C 0.3528(3) 0.2146(2) 0.2119(3) 0.0372(13) Uani 1 1 d .
H34 H 0.3877 0.2151 0.2154 0.045 Uiso 1 1 calc R
C35 C 0.2846(3) 0.0852(3) 0.0780(4) 0.0503(15) Uani 1 1 d .
C30 C 0.2974(3) 0.2559(2) 0.2441(3) 0.0392(13) Uani 1 1 d .
H30 H 0.2937 0.2854 0.2687 0.047 Uiso 1 1 calc R
C32 C 0.2565(3) 0.1688(2) 0.1618(4) 0.0450(14) Uani 1 1 d .
H32 H 0.2257 0.1394 0.1326 0.054 Uiso 1 1 calc R
C31 C 0.2516(3) 0.2132(2) 0.2023(3) 0.0431(14) Uani 1 1 d .
H31 H 0.2169 0.2132 0.2005 0.052 Uiso 1 1 calc R
C36 C 0.2716(3) -0.0008(2) 0.0076(3) 0.0424(14) Uani 1 1 d .
H36A H 0.2962 -0.0140 -0.0169 0.051 Uiso 1 1 calc R
H36B H 0.2534 0.0080 -0.0386 0.051 Uiso 1 1 calc R
C13 C 0.4205(2) 0.3838(2) 0.1620(3) 0.0276(11) Uani 1 1 d .
H13A H 0.4325 0.3596 0.1391 0.033 Uiso 1 1 calc R
C10 C 0.3883(3) 0.4516(2) 0.1438(3) 0.0398(13) Uani 1 1 d .
H10B H 0.3793 0.4743 0.1097 0.048 Uiso 1 1 calc R
C9 C 0.4104(2) 0.4190(2) 0.1079(3) 0.0315(11) Uani 1 1 d .
C12 C 0.3942(2) 0.4172(2) 0.2794(3) 0.0365(13) Uani 1 1 d .
H12A H 0.3904 0.4180 0.3378 0.044 Uiso 1 1 calc R
C11 C 0.3802(3) 0.4500(2) 0.2295(3) 0.0458(15) Uani 1 1 d .
H11 H 0.3651 0.4713 0.2538 0.055 Uiso 1 1 calc R
O8 O 0.65391(16) 0.38947(16) 0.1233(2) 0.0431(9) Uani 1 1 d .
O7 O 0.72642(18) 0.40091(18) -0.0295(2) 0.0522(11) Uani 1 1 d .
C8 C 0.4577(2) 0.4141(2) -0.0222(3) 0.0373(13) Uani 1 1 d .
C6 C 0.4702(2) 0.3417(2) -0.1694(3) 0.0398(13) Uani 1 1 d .
H6A H 0.4911 0.3357 -0.2147 0.048 Uiso 1 1 calc R
H6B H 0.4801 0.3304 -0.1165 0.048 Uiso 1 1 calc R
C7 C 0.4873(2) 0.4045(3) -0.1654(3) 0.0422(14) Uani 1 1 d .
H7A H 0.5274 0.4267 -0.1483 0.051 Uiso 1 1 calc R
H7B H 0.4841 0.4172 -0.2216 0.051 Uiso 1 1 calc R
O20 O 0.74462(18) 0.28501(17) 0.2618(2) 0.0509(10) Uani 1 1 d .
O23A O 0.8226(2) 0.3967(3) 0.9546(3) 0.0405(14) Uiso 0.67 1 d P
O23B O 0.8103(5) 0.3640(6) 0.9506(8) 0.048(3) Uiso 0.33 1 d P
O21 O 0.2361(3) 0.2343(3) 0.4403(4) 0.109(2) Uani 1 1 d .
O22A O 0.7713(4) 0.5183(3) 0.0194(5) 0.068(2) Uiso 0.63 1 d P
O22B O 0.7314(8) 0.5052(7) -0.0020(10) 0.087(4) Uiso 0.37 1 d P
O24 O 0.1485(5) 0.2418(7) 0.3422(9) 0.235(6) Uani 1 1 d .
O19 O 0.55544(15) 0.40220(15) 0.1508(2) 0.0373(8) 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'
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
O9 Zn1 N7 93.50(14) . .
O9 Zn1 N6 88.55(14) . .
N7 Zn1 N6 93.64(15) . .
O9 Zn1 N8 93.22(15) . .
N7 Zn1 N8 172.10(16) . .
N6 Zn1 N8 90.67(15) . .
O9 Zn1 N11 93.02(14) . .
N7 Zn1 N11 89.79(15) . .
N6 Zn1 N11 176.13(15) . .
N8 Zn1 N11 85.72(14) . .
O9 Zn1 O10 175.07(13) . .
N7 Zn1 O10 87.16(14) . .
N6 Zn1 O10 86.53(14) . .
N8 Zn1 O10 86.50(14) . .
N11 Zn1 O10 91.87(14) . .
O1 S2 O3 109.7(2) . .
O1 S2 O2 111.0(2) . .
O3 S2 O2 108.4(3) . .
O1 S2 O4 108.8(2) . .
O3 S2 O4 110.0(2) . .
O2 S2 O4 109.0(2) . .
O8 Zn2 O8 89.63(14) 3_665 2_655
O8 Zn2 O8 89.63(15) 3_665 .
O8 Zn2 O8 89.63(15) 2_655 .
O8 Zn2 O7 87.71(15) 3_665 .
O8 Zn2 O7 176.72(16) 2_655 .
O8 Zn2 O7 92.27(16) . .
O8 Zn2 O7 92.27(16) 3_665 3_665
O8 Zn2 O7 87.70(15) 2_655 3_665
O8 Zn2 O7 176.72(16) . 3_665
O7 Zn2 O7 90.49(17) . 3_665
O8 Zn2 O7 176.72(15) 3_665 2_655
O8 Zn2 O7 92.27(16) 2_655 2_655
O8 Zn2 O7 87.70(15) . 2_655
O7 Zn2 O7 90.49(17) . 2_655
O7 Zn2 O7 90.49(17) 3_665 2_655
O6 S1 O5 110.8(2) . .
O6 S1 O5 110.8(2) . 3_665
O5 S1 O5 108.2(2) . 3_665
O6 S1 O5 110.8(2) . 2_655
O5 S1 O5 108.2(2) . 2_655
O5 S1 O5 108.2(2) 3_665 2_655
C30 N8 C34 117.9(5) . .
C30 N8 Zn1 121.3(3) . .
C34 N8 Zn1 120.8(3) . .
C13 N11 C12 119.3(4) . .
C13 N11 Zn1 121.9(3) . .
C12 N11 Zn1 117.9(3) . .
C18 N7 C14 117.6(4) . .
C18 N7 Zn1 120.5(3) . .
C14 N7 Zn1 121.7(3) . .
C25 N6 C21 118.2(4) . .
C25 N6 Zn1 121.4(3) . .
C21 N6 Zn1 120.3(3) . .
C29 N3 C29 125.9(5) 2_655 .
C29 N3 C28 115.9(4) 2_655 .
C29 N3 C28 118.1(4) . .
C19 N2 C15 127.4(4) . .
C8 N13 C7 122.2(5) . .
C26 N4 C27 120.7(5) . .
C3 N14 C2 124.0(4) . .
C3 N14 C5 118.6(4) . .
C2 N14 C5 117.4(5) . .
C26 N5 C24 126.1(4) . .
C2 N15 C1 124.0(4) . .
C2 N15 C4 117.7(5) . .
C1 N15 C4 118.3(4) . .
C35 N10 C36 118.6(5) . .
C8 N12 C9 126.6(4) . .
C35 N9 C33 126.7(5) . .
C19 N1 C20 123.2(4) . .
C3 N16 C1 123.8(5) . .
C3 N16 C6 119.8(4) . .
C1 N16 C6 116.3(4) . .
C23 C24 N5 125.4(5) . .
C23 C24 C25 117.6(5) . .
N5 C24 C25 117.0(5) . .
C14 C15 N2 118.1(4) . .
C14 C15 C16 117.1(5) . .
N2 C15 C16 124.8(4) . .
N6 C25 C24 123.6(5) . .
O13 C19 N1 123.3(5) . .
O13 C19 N2 122.3(5) . .
N1 C19 N2 114.4(4) . .
N7 C18 C17 121.4(5) . .
O12 C26 N4 122.2(4) . .
O12 C26 N5 122.8(5) . .
N4 C26 N5 115.0(4) . .
N7 C14 C15 124.9(4) . .
O11 C29 N3 123.3(5) . 3_665
O11 C29 N3 122.5(5) . .
N3 C29 N3 114.1(5) 3_665 .
C24 C23 C22 118.4(5) . .
N6 C21 C22 122.5(5) . .
N3 C28 C27 111.0(4) . .
C17 C16 C15 118.6(5) . .
C16 C17 C18 120.3(4) . .
N1 C20 C4 114.5(5) . 4_665
N4 C27 C28 113.2(4) . .
C21 C22 C23 119.8(5) . .
O16 C1 N16 122.3(5) . .
O16 C1 N15 122.5(5) . .
N16 C1 N15 115.2(5) . .
O18 C3 N14 120.2(5) . .
O18 C3 N16 122.2(5) . .
N14 C3 N16 117.6(4) . .
O17 C2 N15 121.9(5) . .
O17 C2 N14 122.8(5) . .
N15 C2 N14 115.3(5) . .
N14 C5 C36 110.4(5) . 6
N15 C4 C20 112.2(4) . 4_665
C32 C33 C34 120.3(5) . .
C32 C33 N9 123.8(5) . .
C34 C33 N9 115.9(5) . .
N8 C34 C33 122.4(5) . .
O14 C35 N10 123.6(5) . .
O14 C35 N9 123.7(5) . .
N10 C35 N9 112.7(5) . .
N8 C30 C31 122.1(5) . .
C33 C32 C31 117.0(5) . .
C30 C31 C32 120.3(5) . .
N10 C36 C5 113.7(5) . 5
N11 C13 C9 122.0(4) . .
C11 C10 C9 119.5(5) . .
N12 C9 C13 123.7(4) . .
N12 C9 C10 118.7(4) . .
C13 C9 C10 117.4(4) . .
N11 C12 C11 121.6(4) . .
C12 C11 C10 119.9(5) . .
O15 C8 N13 123.3(5) . .
O15 C8 N12 123.8(5) . .
N13 C8 N12 112.9(5) . .
N16 C6 C7 110.3(5) . .
N13 C7 C6 113.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O9 2.136(3) .
Zn1 N7 2.149(4) .
Zn1 N6 2.149(4) .
Zn1 N8 2.160(4) .
Zn1 N11 2.172(4) .
Zn1 O10 2.225(3) .
S2 O1 1.461(4) .
S2 O3 1.471(4) .
S2 O2 1.478(4) .
S2 O4 1.478(4) .
Zn2 O8 2.090(4) 3_665
Zn2 O8 2.090(4) 2_655
Zn2 O8 2.090(4) .
Zn2 O7 2.092(4) .
Zn2 O7 2.092(4) 3_665
Zn2 O7 2.092(4) 2_655
S1 O6 1.414(8) .
S1 O5 1.468(5) .
S1 O5 1.468(5) 3_665
S1 O5 1.468(5) 2_655
O16 C1 1.190(6) .
O12 C26 1.224(6) .
O18 C3 1.239(6) .
O17 C2 1.206(7) .
O15 C8 1.222(6) .
O14 C35 1.231(7) .
O11 C29 1.190(6) .
N8 C30 1.343(7) .
N8 C34 1.354(7) .
N11 C13 1.339(6) .
N11 C12 1.345(6) .
N7 C18 1.334(6) .
N7 C14 1.345(6) .
N6 C25 1.316(7) .
N6 C21 1.336(7) .
N3 C29 1.371(6) 2_655
N3 C29 1.406(7) .
N3 C28 1.474(6) .
N2 C19 1.376(6) .
N2 C15 1.405(6) .
N13 C8 1.354(6) .
N13 C7 1.446(7) .
N4 C26 1.348(7) .
N4 C27 1.442(6) .
N14 C3 1.344(7) .
N14 C2 1.398(7) .
N14 C5 1.484(6) .
N5 C26 1.366(6) .
N5 C24 1.390(7) .
N15 C2 1.379(7) .
N15 C1 1.400(7) .
N15 C4 1.460(6) .
N10 C35 1.356(8) .
N10 C36 1.459(7) .
N12 C8 1.363(7) .
N12 C9 1.382(6) .
N9 C35 1.372(7) .
N9 C33 1.420(7) .
N1 C19 1.337(6) .
N1 C20 1.440(7) .
N16 C3 1.370(7) .
N16 C1 1.379(7) .
N16 C6 1.476(7) .
C24 C23 1.375(8) .
C24 C25 1.404(7) .
C15 C14 1.364(7) .
C15 C16 1.411(6) .
C19 O13 1.252(6) .
C18 C17 1.395(7) .
C29 N3 1.371(6) 3_665
C23 C22 1.394(8) .
C21 C22 1.360(8) .
C28 C27 1.526(7) .
C16 C17 1.365(7) .
C20 C4 1.520(8) 4_665
C5 C36 1.514(8) 6
C4 C20 1.520(8) 4_665
C33 C32 1.363(8) .
C33 C34 1.373(7) .
C30 C31 1.358(8) .
C32 C31 1.413(8) .
C36 C5 1.514(8) 5
C13 C9 1.397(7) .
C10 C11 1.369(7) .
C10 C9 1.397(7) .
C12 C11 1.366(7) .
C6 C7 1.508(8) .
O23A O23B 0.770(12) .
O22A O22B 1.004(16) .
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 0.000 0.000 -0.004 2180 831 ' '
2 0.211 0.596 0.688 11 1 ' '
3 0.385 0.789 0.688 11 1 ' '
4 0.404 0.615 0.688 11 1 ' '
5 0.596 0.385 0.312 11 1 ' '
6 0.615 0.211 0.312 11 1 ' '
7 0.789 0.404 0.312 11 1 ' '
