#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/15/7041536.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_7041536
loop_
_publ_author_name
'Liu, Yi'
'Ye, Kaiqi'
'Wang, Yue'
'Zhang, Qichun'
'Bu, Xianhui'
'Feng, Pingyun'
_publ_section_title
;
 Multitopic ligand directed assembly of low-dimensional metal-chalcogenide
 organic frameworks.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1481
_journal_page_last               1486
_journal_paper_doi               10.1039/c6dt04453k
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C56 H52 N4 O4 S4 Zn2'
_chemical_formula_weight         1104.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-12-19 deposited with the CCDC.
2016-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.0390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3142(4)
_cell_length_b                   21.4484(6)
_cell_length_c                   15.5983(4)
_cell_measurement_reflns_used    6422
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.52
_cell_measurement_theta_min      2.58
_cell_volume                     5791.7(3)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPERP'
_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_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'APEX II CCD detector'
_diffrn_measurement_method       'phi and omega 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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56985
_diffrn_reflns_theta_full        28.69
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         1.18
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         14533
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1273P)²+8.1341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2239
_refine_ls_wR_factor_ref         0.2470
_reflns_number_gt                9565
_reflns_number_total             14533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt04453k2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041536--7041539.cif.

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7041536
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Zn1 Zn 0.484110(12) 1.254318(9) -0.077996(12) 0.04483(5) Uani 1 1 d . . .
Zn2 Zn -0.039286(14) 1.206946(12) 0.539657(15) 0.05830(7) Uani 1 1 d . . .
S2 S -0.12380(4) 1.13195(4) 0.58183(4) 0.0871(2) Uani 1 1 d U . .
S3 S 0.39166(3) 1.31128(2) -0.15074(3) 0.05527(13) Uani 1 1 d . . .
S4 S 0.58226(3) 1.19758(2) -0.13684(3) 0.05609(14) Uani 1 1 d . . .
O3 O 0.29574(7) 1.07364(6) 0.14626(9) 0.0575(4) Uani 1 1 d . . .
O1 O 0.18517(8) 0.90930(7) 0.19519(8) 0.0624(4) Uani 1 1 d . . .
O4 O 0.21194(7) 1.07252(6) 0.33062(9) 0.0535(4) Uani 1 1 d . . .
O2 O 0.36493(7) 0.92792(6) 0.30610(7) 0.0469(3) Uani 1 1 d . . .
N4 N 0.04379(9) 1.16807(8) 0.46019(11) 0.0573(5) Uani 1 1 d . . .
N3 N 0.42324(9) 1.19526(7) 0.00129(10) 0.0486(4) Uani 1 1 d . . .
N2 N 0.46534(9) 0.81061(7) 0.48641(9) 0.0485(4) Uani 1 1 d . . .
N1 N 0.08830(10) 0.77237(8) 0.04146(10) 0.0590(5) Uani 1 1 d . . .
C56 C 0.26577(10) 0.99253(7) 0.24332(10) 0.0393(4) Uani 1 1 d . . .
C55 C 0.32906(10) 1.03742(8) 0.21552(11) 0.0425(4) Uani 1 1 d . . .
H55A H 0.3447 1.0643 0.2627 0.051 Uiso 1 1 calc R . .
H55B H 0.3739 1.0146 0.1963 0.051 Uiso 1 1 calc R . .
C54 C 0.39437(10) 0.88952(7) 0.36812(10) 0.0422(4) Uani 1 1 d . . .
C53 C 0.24780(11) 0.94752(8) 0.16919(11) 0.0465(5) Uani 1 1 d . . .
H53A H 0.2337 0.9706 0.1178 0.056 Uiso 1 1 calc R . .
H53B H 0.2926 0.9221 0.1572 0.056 Uiso 1 1 calc R . .
C52 C 0.41896(10) 1.12313(8) 0.11894(11) 0.0465(5) Uani 1 1 d . . .
H52A H 0.4450 1.1030 0.1636 0.056 Uiso 1 1 calc R . .
C51 C 0.15488(10) 1.10327(8) 0.36868(12) 0.0478(5) Uani 1 1 d . . .
C50 C 0.29245(10) 0.95637(8) 0.32327(10) 0.0424(4) Uani 1 1 d . . .
H50A H 0.2977 0.9845 0.3717 0.051 Uiso 1 1 calc R . .
H50B H 0.2547 0.9247 0.3372 0.051 Uiso 1 1 calc R . .
C49 C 0.34115(10) 1.11296(8) 0.10300(12) 0.0461(5) Uani 1 1 d . . .
C48 C 0.19188(10) 1.02713(8) 0.26580(11) 0.0448(4) Uani 1 1 d . . .
H48A H 0.1703 1.0477 0.2154 0.054 Uiso 1 1 calc R . .
H48B H 0.1538 0.9982 0.2873 0.054 Uiso 1 1 calc R . .
C47 C 0.34455(12) 1.25684(9) -0.21896(12) 0.0553(5) Uani 1 1 d . . .
C46 C 0.62610(11) 1.24675(9) -0.21329(12) 0.0515(5) Uani 1 1 d . . .
C45 C 0.15638(11) 0.86607(9) 0.14114(12) 0.0521(5) Uani 1 1 d . . .
C44 C 0.07711(11) 1.09808(10) 0.34793(13) 0.0561(6) Uani 1 1 d . . .
H44A H 0.0605 1.0726 0.3031 0.067 Uiso 1 1 calc R . .
C43 C 0.49983(11) 0.82725(10) 0.41496(13) 0.0549(5) Uani 1 1 d . . .
H43A H 0.5491 0.8119 0.4051 0.066 Uiso 1 1 calc R . .
C42 C 0.34674(12) 1.18608(10) -0.01131(14) 0.0636(6) Uani 1 1 d . . .
H42A H 0.3214 1.2088 -0.0541 0.076 Uiso 1 1 calc R . .
C41 C 0.39453(13) 0.83361(11) 0.49827(14) 0.0701(6) Uani 1 1 d . . .
H41A H 0.3689 0.8222 0.5478 0.084 Uiso 1 1 calc R . .
C40 C 0.45640(11) 1.16440(9) 0.06600(12) 0.0501(5) Uani 1 1 d . . .
H40A H 0.5088 1.1711 0.0764 0.060 Uiso 1 1 calc R . .
C39 C 0.06484(14) 0.78471(12) 0.12006(15) 0.0790(7) Uani 1 1 d . . .
H39A H 0.0248 0.7609 0.1418 0.095 Uiso 1 1 calc R . .
C38 C 0.46664(11) 0.86603(9) 0.35438(12) 0.0527(5) Uani 1 1 d . . .
H38A H 0.4929 0.8761 0.3048 0.063 Uiso 1 1 calc R . .
C37 C 0.02543(12) 1.13118(11) 0.39462(14) 0.0652(6) Uani 1 1 d . . .
H37A H -0.0266 1.1276 0.3794 0.078 Uiso 1 1 calc R . .
C36 C 0.35737(12) 0.87300(10) 0.44200(13) 0.0648(6) Uani 1 1 d . . .
H36A H 0.3083 0.8882 0.4535 0.078 Uiso 1 1 calc R . .
C35 C 0.59403(14) 1.30201(11) -0.24265(16) 0.0702(7) Uani 1 1 d . . .
H35A H 0.5468 1.3150 -0.2216 0.084 Uiso 1 1 calc R . .
C34 C 0.11953(12) 1.17427(10) 0.47827(15) 0.0628(6) Uani 1 1 d . . .
H34A H 0.1344 1.2008 0.5227 0.075 Uiso 1 1 calc R . .
C33 C 0.18255(14) 0.85289(12) 0.06173(14) 0.0835(7) Uani 1 1 d . . .
H33A H 0.2236 0.8750 0.0391 0.100 Uiso 1 1 calc R . .
C32 C 0.30472(12) 1.14486(11) 0.03589(15) 0.0698(6) Uani 1 1 d . . .
H32A H 0.2526 1.1383 0.0233 0.084 Uiso 1 1 calc R . .
C31 C 0.37146(14) 1.19843(11) -0.23529(16) 0.0701(7) Uani 1 1 d . . .
H31A H 0.4183 1.1858 -0.2109 0.084 Uiso 1 1 calc R . .
C30 C 0.09614(14) 0.83057(12) 0.17113(14) 0.0818(7) Uani 1 1 d . . .
H30A H 0.0769 0.8377 0.2256 0.098 Uiso 1 1 calc R . .
C29 C 0.17658(12) 1.14324(10) 0.43432(15) 0.0644(6) Uani 1 1 d . . .
H29A H 0.2284 1.1492 0.4486 0.077 Uiso 1 1 calc R . .
C28 C 0.4278(3) 0.4808(2) 1.0294(3) 0.1637(18) Uani 1 1 d . . .
H28A H 0.3799 0.4697 1.0507 0.196 Uiso 1 1 calc R . .
C27 C 0.5219(3) 0.48075(16) 0.9256(3) 0.1527(18) Uani 1 1 d . . .
C26 C 0.2330(2) 1.23405(19) -0.3070(3) 0.1666(11) Uani 1 1 d U . .
H26A H 0.1855 1.2461 -0.3303 0.200 Uiso 1 1 calc R . .
C25 C 0.2601(2) 1.17542(17) -0.3240(2) 0.1325(9) Uani 1 1 d U . .
H25A H 0.2319 1.1485 -0.3592 0.159 Uiso 1 1 calc R . .
C24 C -0.18944(19) 1.1208(2) 0.4216(2) 0.1199(8) Uani 1 1 d U . .
H24A H -0.2010 1.1631 0.4258 0.144 Uiso 1 1 calc R . .
C23 C 0.4510(3) 0.46158(14) 0.9572(2) 0.1437(14) Uani 1 1 d . . .
H23A H 0.4202 0.4344 0.9251 0.172 Uiso 1 1 calc R . .
C22 C -0.15030(18) 1.09335(15) 0.48874(18) 0.0948(7) Uani 1 1 d U . .
C21 C 0.7317(2) 1.26246(16) -0.3086(2) 0.1216(11) Uani 1 1 d . . .
H21A H 0.7782 1.2487 -0.3307 0.146 Uiso 1 1 calc R . .
C20 C 0.27386(18) 1.27580(16) -0.2563(2) 0.1152(11) Uani 1 1 d . . .
H20A H 0.2550 1.3158 -0.2471 0.138 Uiso 1 1 calc R . .
C19 C 0.7001(2) 1.31789(16) -0.3363(2) 0.1084(11) Uani 1 1 d . . .
H19A H 0.7253 1.3415 -0.3773 0.130 Uiso 1 1 calc R . .
C18 C 0.32992(17) 1.15674(14) -0.28830(18) 0.0885(9) Uani 1 1 d . . .
H18A H 0.3492 1.1171 -0.2992 0.106 Uiso 1 1 calc R . .
C17 C 0.69432(17) 1.22716(12) -0.24813(19) 0.0880(9) Uani 1 1 d . . .
H17A H 0.7157 1.1894 -0.2306 0.106 Uiso 1 1 calc R . .
C16 C 0.14686(16) 0.80601(13) 0.01534(15) 0.0995(8) Uani 1 1 d . . .
H16A H 0.1657 0.7975 -0.0389 0.119 Uiso 1 1 calc R . .
C15 C 0.63147(17) 1.33876(13) -0.30371(17) 0.0853(9) Uani 1 1 d . . .
H15A H 0.6103 1.3765 -0.3218 0.102 Uiso 1 1 calc R . .
C14 C -0.1555(6) 0.9977(3) 0.4063(4) 0.301(5) Uani 1 1 d . . .
H14A H -0.1454 0.9553 0.4016 0.361 Uiso 1 1 calc R . .
C13 C -0.1934(5) 1.0276(3) 0.3446(4) 0.282(4) Uani 1 1 d . . .
H13A H -0.2082 1.0057 0.2956 0.338 Uiso 1 1 calc R . .
C12 C -0.1298(4) 1.0323(2) 0.4821(3) 0.194(3) Uani 1 1 d . . .
H12A H -0.1001 1.0131 0.5248 0.233 Uiso 1 1 calc R . .
C11 C -0.2121(4) 1.0906(3) 0.3503(3) 0.2064(16) Uani 1 1 d U . .
H11A H -0.2391 1.1109 0.3064 0.248 Uiso 1 1 calc R . .
C10 C 0.5511(6) 0.4658(3) 0.8364(6) 0.324(5) Uani 1 1 d . . .
H10A H 0.5999 0.4861 0.8282 0.485 Uiso 1 1 calc R . .
H10B H 0.5145 0.4805 0.7941 0.485 Uiso 1 1 calc R . .
H10C H 0.5573 0.4216 0.8306 0.485 Uiso 1 1 calc R . .
S1 S 0.01537(5) 1.25581(4) 0.65449(5) 0.0950(2) Uani 1 1 d U . .
C1 C -0.0481(3) 1.3698(3) 0.6711(4) 0.115(2) Uani 0.60 1 d P A 1
H1 H -0.0861 1.3521 0.7048 0.138 Uiso 0.60 1 calc PR A 1
C2 C -0.0469(5) 1.4358(3) 0.6541(4) 0.1692(10) Uani 0.60 1 d PU A 1
H2B H -0.0862 1.4611 0.6742 0.203 Uiso 0.60 1 calc PR A 1
C3 C 0.0090(5) 1.4602(3) 0.6106(4) 0.1768(11) Uani 0.60 1 d PU A 1
H3A H 0.0110 1.5034 0.6053 0.212 Uiso 0.60 1 calc PR A 1
C4 C 0.0646(4) 1.4257(3) 0.5726(5) 0.165(3) Uani 0.60 1 d P A 1
H4A H 0.1023 1.4434 0.5385 0.197 Uiso 0.60 1 calc PR A 1
C5 C 0.0613(3) 1.3627(3) 0.5883(3) 0.1037(18) Uani 0.60 1 d P A 1
H5A H 0.0989 1.3381 0.5633 0.124 Uiso 0.60 1 calc PR A 1
C6 C 0.0094(2) 1.3335(2) 0.6358(2) 0.0698(11) Uani 0.60 1 d P A 1
C1B C 0.0670(5) 1.1386(5) 0.7017(7) 0.118(3) Uani 0.40 1 d P A 2
H1BA H 0.0457 1.1235 0.6506 0.142 Uiso 0.40 1 calc PR A 2
C2B C 0.0945(7) 1.0961(6) 0.7632(8) 0.225(5) Uani 0.40 1 d P A 2
H2BA H 0.0833 1.0538 0.7582 0.270 Uiso 0.40 1 calc PR A 2
C3B C 0.1383(6) 1.1180(5) 0.8309(7) 0.135(4) Uani 0.40 1 d P A 2
H3BA H 0.1661 1.0897 0.8645 0.162 Uiso 0.40 1 calc PR A 2
C4B C 0.1419(6) 1.1755(7) 0.8490(8) 0.193(5) Uani 0.40 1 d P A 2
H4BA H 0.1622 1.1882 0.9019 0.232 Uiso 0.40 1 calc PR A 2
C5B C 0.1147(7) 1.2217(5) 0.7876(7) 0.142(4) Uani 0.40 1 d P A 2
H5BA H 0.1253 1.2638 0.7954 0.171 Uiso 0.40 1 calc PR A 2
C6B C 0.0705(5) 1.1999(4) 0.7138(5) 0.0985(9) Uani 0.40 1 d PU A 2
C80 C 0.6005(5) 0.9931(3) 0.0715(4) 0.232(2) Uani 1 1 d U . .
H80 H 0.6461 0.9896 0.1035 0.278 Uiso 1 1 calc R . .
C81 C 0.4360(4) 0.9748(2) 0.0009(4) 0.278(2) Uani 1 1 d . . .
H81 H 0.3980 0.9466 0.0167 0.333 Uiso 1 1 calc R . .
C82 C 0.4953(3) 0.96202(15) 0.0601(2) 0.2208(18) Uani 1 1 d . . .
H82 H 0.4820 0.9333 0.1020 0.265 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'
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
N2 Zn1 N3 99.16(6) 2_655 .
N2 Zn1 S4 106.29(5) 2_655 .
N3 Zn1 S4 107.63(5) . .
N2 Zn1 S3 108.37(5) 2_655 .
N3 Zn1 S3 105.22(5) . .
S4 Zn1 S3 126.79(2) . .
N1 Zn2 N4 100.82(7) 2 .
N1 Zn2 S1 109.36(5) 2 .
N4 Zn2 S1 111.79(5) . .
N1 Zn2 S2 113.46(5) 2 .
N4 Zn2 S2 110.00(5) . .
S1 Zn2 S2 111.05(3) . .
C22 S2 Zn2 104.95(11) . .
C47 S3 Zn1 104.81(7) . .
C46 S4 Zn1 106.42(7) . .
C49 O3 C55 118.98(14) . .
C45 O1 C53 119.63(14) . .
C51 O4 C48 118.33(14) . .
C54 O2 C50 116.41(13) . .
C37 N4 C34 116.13(18) . .
C37 N4 Zn2 122.49(14) . .
C34 N4 Zn2 121.06(14) . .
C40 N3 C42 116.57(16) . .
C40 N3 Zn1 122.72(13) . .
C42 N3 Zn1 120.71(13) . .
C43 N2 C41 116.47(17) . .
C43 N2 Zn1 123.46(13) . 2_645
C41 N2 Zn1 120.05(13) . 2_645
C16 N1 C39 115.34(19) . .
C16 N1 Zn2 119.62(15) . 2_545
C39 N1 Zn2 125.04(15) . 2_545
C48 C56 C55 111.57(13) . .
C48 C56 C50 107.50(13) . .
C55 C56 C50 110.05(13) . .
C48 C56 C53 108.66(14) . .
C55 C56 C53 108.63(13) . .
C50 C56 C53 110.42(13) . .
O3 C55 C56 105.83(13) . .
O3 C55 H55A 110.6 . .
C56 C55 H55A 110.6 . .
O3 C55 H55B 110.6 . .
C56 C55 H55B 110.6 . .
H55A C55 H55B 108.7 . .
O2 C54 C38 116.27(15) . .
O2 C54 C36 125.23(16) . .
C38 C54 C36 118.50(17) . .
O1 C53 C56 107.02(14) . .
O1 C53 H53A 110.3 . .
C56 C53 H53A 110.3 . .
O1 C53 H53B 110.3 . .
C56 C53 H53B 110.3 . .
H53A C53 H53B 108.6 . .
C40 C52 C49 117.41(16) . .
C40 C52 H52A 121.3 . .
C49 C52 H52A 121.3 . .
O4 C51 C29 116.24(17) . .
O4 C51 C44 125.50(17) . .
C29 C51 C44 118.26(18) . .
O2 C50 C56 108.49(13) . .
O2 C50 H50A 110.0 . .
C56 C50 H50A 110.0 . .
O2 C50 H50B 110.0 . .
C56 C50 H50B 110.0 . .
H50A C50 H50B 108.4 . .
O3 C49 C52 125.88(16) . .
O3 C49 C32 115.15(16) . .
C52 C49 C32 118.97(17) . .
O4 C48 C56 107.31(13) . .
O4 C48 H48A 110.3 . .
C56 C48 H48A 110.3 . .
O4 C48 H48B 110.3 . .
C56 C48 H48B 110.3 . .
H48A C48 H48B 108.5 . .
C31 C47 C20 119.1(2) . .
C31 C47 S3 124.33(17) . .
C20 C47 S3 116.53(19) . .
C17 C46 C35 118.3(2) . .
C17 C46 S4 117.73(17) . .
C35 C46 S4 123.93(16) . .
O1 C45 C33 126.22(19) . .
O1 C45 C30 116.25(17) . .
C33 C45 C30 117.49(19) . .
C37 C44 C51 118.59(19) . .
C37 C44 H44A 120.7 . .
C51 C44 H44A 120.7 . .
N2 C43 C38 123.52(18) . .
N2 C43 H43A 118.2 . .
C38 C43 H43A 118.2 . .
N3 C42 C32 123.08(19) . .
N3 C42 H42A 118.5 . .
C32 C42 H42A 118.5 . .
N2 C41 C36 124.05(19) . .
N2 C41 H41A 118.0 . .
C36 C41 H41A 118.0 . .
N3 C40 C52 124.93(17) . .
N3 C40 H40A 117.5 . .
C52 C40 H40A 117.5 . .
N1 C39 C30 123.8(2) . .
N1 C39 H39A 118.1 . .
C30 C39 H39A 118.1 . .
C54 C38 C43 119.08(17) . .
C54 C38 H38A 120.5 . .
C43 C38 H38A 120.5 . .
N4 C37 C44 124.86(19) . .
N4 C37 H37A 117.6 . .
C44 C37 H37A 117.6 . .
C41 C36 C54 118.38(19) . .
C41 C36 H36A 120.8 . .
C54 C36 H36A 120.8 . .
C46 C35 C15 121.2(2) . .
C46 C35 H35A 119.4 . .
C15 C35 H35A 119.4 . .
N4 C34 C29 123.5(2) . .
N4 C34 H34A 118.3 . .
C29 C34 H34A 118.3 . .
C45 C33 C16 118.5(2) . .
C45 C33 H33A 120.7 . .
C16 C33 H33A 120.7 . .
C42 C32 C49 118.94(19) . .
C42 C32 H32A 120.5 . .
C49 C32 H32A 120.5 . .
C47 C31 C18 121.4(2) . .
C47 C31 H31A 119.3 . .
C18 C31 H31A 119.3 . .
C39 C30 C45 119.5(2) . .
C39 C30 H30A 120.3 . .
C45 C30 H30A 120.3 . .
C51 C29 C34 118.59(19) . .
C51 C29 H29A 120.7 . .
C34 C29 H29A 120.7 . .
C23 C28 C27 115.9(5) . 3_667
C23 C28 H28A 122.1 . .
C27 C28 H28A 122.1 3_667 .
C23 C27 C28 123.2(4) . 3_667
C23 C27 C10 124.8(5) . .
C28 C27 C10 111.8(5) 3_667 .
C25 C26 C20 122.1(3) . .
C25 C26 H26A 118.9 . .
C20 C26 H26A 119.0 . .
C26 C25 C18 119.3(3) . .
C26 C25 H25A 120.4 . .
C18 C25 H25A 120.4 . .
C11 C24 C22 124.0(5) . .
C11 C24 H24A 118.0 . .
C22 C24 H24A 118.0 . .
C28 C23 C27 120.8(4) . .
C28 C23 H23A 119.6 . .
C27 C23 H23A 119.6 . .
C12 C22 C24 118.8(4) . .
C12 C22 S2 117.4(3) . .
C24 C22 S2 123.8(3) . .
C19 C21 C17 120.0(3) . .
C19 C21 H21A 120.0 . .
C17 C21 H21A 120.0 . .
C26 C20 C47 118.9(3) . .
C26 C20 H20A 120.6 . .
C47 C20 H20A 120.6 . .
C21 C19 C15 120.5(3) . .
C21 C19 H19A 119.8 . .
C15 C19 H19A 119.8 . .
C25 C18 C31 119.1(3) . .
C25 C18 H18A 120.4 . .
C31 C18 H18A 120.4 . .
C46 C17 C21 121.3(3) . .
C46 C17 H17A 119.4 . .
C21 C17 H17A 119.4 . .
N1 C16 C33 125.3(2) . .
N1 C16 H16A 117.3 . .
C33 C16 H16A 117.3 . .
C19 C15 C35 118.7(3) . .
C19 C15 H15A 120.6 . .
C35 C15 H15A 120.6 . .
C13 C14 C12 119.0(6) . .
C13 C14 H14A 120.5 . .
C12 C14 H14A 120.5 . .
C14 C13 C11 122.5(6) . .
C14 C13 H13A 118.8 . .
C11 C13 H13A 118.7 . .
C22 C12 C14 118.3(5) . .
C22 C12 H12A 120.8 . .
C14 C12 H12A 120.8 . .
C24 C11 C13 117.2(5) . .
C24 C11 H11A 121.4 . .
C13 C11 H11A 121.4 . .
C27 C10 H10A 109.5 . .
C27 C10 H10B 109.4 . .
H10A C10 H10B 109.5 . .
C27 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C6 S1 C6B 141.5(3) . .
C6 S1 Zn2 107.15(13) . .
C6B S1 Zn2 108.1(3) . .
C6 C1 C2 117.8(6) . .
C6 C1 H1 121.1 . .
C2 C1 H1 121.1 . .
C3 C2 C1 120.3(7) . .
C3 C2 H2B 119.9 . .
C1 C2 H2B 119.8 . .
C2 C3 C4 123.2(6) . .
C2 C3 H3A 118.4 . .
C4 C3 H3A 118.4 . .
C3 C4 C5 115.2(7) . .
C3 C4 H4A 122.4 . .
C5 C4 H4A 122.4 . .
C6 C5 C4 126.3(6) . .
C6 C5 H5A 116.8 . .
C4 C5 H5A 116.8 . .
C5 C6 C1 117.0(5) . .
C5 C6 S1 121.2(4) . .
C1 C6 S1 121.8(4) . .
C6B C1B C2B 122.2(10) . .
C6B C1B H1BA 118.9 . .
C2B C1B H1BA 118.9 . .
C3B C2B C1B 118.7(11) . .
C3B C2B H2BA 120.7 . .
C1B C2B H2BA 120.7 . .
C4B C3B C2B 122.0(11) . .
C4B C3B H3BA 119.0 . .
C2B C3B H3BA 119.0 . .
C3B C4B C5B 120.2(11) . .
C3B C4B H4BA 119.9 . .
C5B C4B H4BA 119.9 . .
C4B C5B C6B 117.8(10) . .
C4B C5B H5BA 121.1 . .
C6B C5B H5BA 121.1 . .
C1B C6B C5B 117.0(8) . .
C1B C6B S1 124.8(7) . .
C5B C6B S1 117.8(7) . .
C81 C80 C82 72.5(4) 3_675 .
C81 C80 H80 143.8 3_675 .
C82 C80 H80 143.7 . .
C80 C81 C82 155.4(6) 3_675 .
C80 C81 H81 102.2 3_675 .
C82 C81 H81 102.4 . .
C81 C82 C80 132.0(4) . .
C81 C82 H82 114.0 . .
C80 C82 H82 114.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N2 2.0540(15) 2_655
Zn1 N3 2.0718(15) .
Zn1 S4 2.2952(6) .
Zn1 S3 2.2972(5) .
Zn2 N1 2.0618(17) 2
Zn2 N4 2.0895(17) .
Zn2 S1 2.2673(8) .
Zn2 S2 2.2795(8) .
S2 C22 1.726(3) .
S3 C47 1.769(2) .
S4 C46 1.773(2) .
O3 C49 1.343(2) .
O3 C55 1.442(2) .
O1 C45 1.343(2) .
O1 C53 1.424(2) .
O4 C51 1.336(2) .
O4 C48 1.441(2) .
O2 C54 1.362(2) .
O2 C50 1.425(2) .
N4 C37 1.327(3) .
N4 C34 1.343(3) .
N3 C40 1.329(2) .
N3 C42 1.350(3) .
N2 C43 1.323(2) .
N2 C41 1.337(3) .
N2 Zn1 2.0540(15) 2_645
N1 C16 1.315(3) .
N1 C39 1.325(3) .
N1 Zn2 2.0618(17) 2_545
C56 C48 1.525(2) .
C56 C55 1.527(2) .
C56 C50 1.533(2) .
C56 C53 1.534(2) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C54 C38 1.369(3) .
C54 C36 1.375(3) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C52 C40 1.380(3) .
C52 C49 1.383(2) .
C52 H52A 0.9300 .
C51 C29 1.382(3) .
C51 C44 1.384(3) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C49 C32 1.392(3) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C47 C31 1.362(3) .
C47 C20 1.406(4) .
C46 C17 1.375(3) .
C46 C35 1.383(3) .
C45 C33 1.356(3) .
C45 C30 1.380(3) .
C44 C37 1.363(3) .
C44 H44A 0.9300 .
C43 C38 1.377(3) .
C43 H43A 0.9300 .
C42 C32 1.368(3) .
C42 H42A 0.9300 .
C41 C36 1.370(3) .
C41 H41A 0.9300 .
C40 H40A 0.9300 .
C39 C30 1.371(3) .
C39 H39A 0.9300 .
C38 H38A 0.9300 .
C37 H37A 0.9300 .
C36 H36A 0.9300 .
C35 C15 1.404(4) .
C35 H35A 0.9300 .
C34 C29 1.383(3) .
C34 H34A 0.9300 .
C33 C16 1.378(3) .
C33 H33A 0.9300 .
C32 H32A 0.9300 .
C31 C18 1.407(4) .
C31 H31A 0.9300 .
C30 H30A 0.9300 .
C29 H29A 0.9300 .
C28 C23 1.271(6) .
C28 C27 1.382(6) 3_667
C28 H28A 0.9300 .
C27 C23 1.394(7) .
C27 C28 1.382(6) 3_667
C27 C10 1.524(10) .
C26 C25 1.370(5) .
C26 C20 1.381(5) .
C26 H26A 0.9300 .
C25 C18 1.381(5) .
C25 H25A 0.9300 .
C24 C11 1.340(6) .
C24 C22 1.370(5) .
C24 H24A 0.9300 .
C23 H23A 0.9300 .
C22 C12 1.361(6) .
C21 C19 1.375(5) .
C21 C17 1.380(5) .
C21 H21A 0.9300 .
C20 H20A 0.9300 .
C19 C15 1.376(4) .
C19 H19A 0.9300 .
C18 H18A 0.9300 .
C17 H17A 0.9300 .
C16 H16A 0.9300 .
C15 H15A 0.9300 .
C14 C13 1.320(10) .
C14 C12 1.457(8) .
C14 H14A 0.9300 .
C13 C11 1.393(9) .
C13 H13A 0.9300 .
C12 H12A 0.9300 .
C11 H11A 0.9300 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
S1 C6 1.694(4) .
S1 C6B 1.781(8) .
C1 C6 1.385(7) .
C1 C2 1.442(9) .
C1 H1 0.9300 .
C2 C3 1.301(11) .
C2 H2B 0.9300 .
C3 C4 1.360(11) .
C3 H3A 0.9300 .
C4 C5 1.374(8) .
C4 H4A 0.9300 .
C5 C6 1.331(7) .
C5 H5A 0.9300 .
C1B C6B 1.328(13) .
C1B C2B 1.402(16) .
C1B H1BA 0.9300 .
C2B C3B 1.371(17) .
C2B H2BA 0.9300 .
C3B C4B 1.268(18) .
C3B H3BA 0.9300 .
C4B C5B 1.450(17) .
C4B H4BA 0.9300 .
C5B C6B 1.449(14) .
C5B H5BA 0.9300 .
C80 C81 1.457(9) 3_675
C80 C82 1.944(9) .
C80 H80 0.9300 .
C81 C80 1.457(9) 3_675
C81 C82 1.395(8) .
C81 H81 0.9300 .
C82 H82 0.9300 .
