#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:10:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180469 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/38/7213884.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_7213884
loop_
_publ_author_name
'Shi, Zhi-Qiang'
'Li, Yi-Zhi'
'Guo, Zi-Jian'
'Zheng, He-Gen'
_publ_section_title
;
 Syntheses, structures, and photoluminescent properties of a series of
 metal--organic frameworks constructed by
 5,5′-bis(1H-imidazol-1-yl)-2,2′-bithiophene and various
 carboxylate ligands
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              900
_journal_paper_doi               10.1039/c3ce41966e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C88 H56 N16 O16 S8 Zn4'
_chemical_formula_sum            'C88 H56 N16 O16 S8 Zn4'
_chemical_formula_weight         2111.45
_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_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                 110.5320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8224(12)
_cell_length_b                   27.2700(19)
_cell_length_c                   18.3256(12)
_cell_measurement_reflns_used    7241
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.26
_cell_volume                     8340.8(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area 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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0945
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55045
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    1.418
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.256
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1189
_refine_ls_number_reflns         18395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0350P)²+0.0500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                9343
_reflns_number_total             18395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41966e.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7213884
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
C1 C 0.6885(2) 0.41243(15) 0.0740(2) 0.0468(12) Uani 1 1 d .
H1 H 0.7062 0.3816 0.0653 0.056 Uiso 1 1 calc R
C2 C 0.6499(2) 0.44528(16) 0.0170(2) 0.0457(11) Uani 1 1 d .
H2 H 0.6366 0.4415 -0.0365 0.055 Uiso 1 1 calc R
C3 C 0.6659(2) 0.47541(16) 0.1316(2) 0.0423(11) Uani 1 1 d .
H3 H 0.6656 0.4970 0.1709 0.051 Uiso 1 1 calc R
C4 C 0.5913(3) 0.52838(16) 0.0205(2) 0.0461(11) Uani 1 1 d .
C5 C 0.5775(2) 0.54326(15) -0.0528(2) 0.0445(11) Uani 1 1 d .
H5 H 0.5955 0.5276 -0.0887 0.053 Uiso 1 1 calc R
C6 C 0.5301(3) 0.58753(15) -0.0669(2) 0.0501(12) Uani 1 1 d .
H6 H 0.5136 0.6041 -0.1143 0.060 Uiso 1 1 calc R
C7 C 0.5118(2) 0.60280(15) -0.0049(2) 0.0428(11) Uani 1 1 d .
C8 C 0.4663(3) 0.64544(16) 0.0026(2) 0.0451(12) Uani 1 1 d .
C9 C 0.4507(2) 0.66358(16) 0.0653(2) 0.0504(12) Uani 1 1 d .
H9 H 0.4680 0.6481 0.1137 0.061 Uiso 1 1 calc R
C10 C 0.4057(2) 0.70813(15) 0.0508(2) 0.0465(12) Uani 1 1 d .
H10 H 0.3937 0.7260 0.0885 0.056 Uiso 1 1 calc R
C11 C 0.3834(3) 0.72045(16) -0.0234(2) 0.0448(12) Uani 1 1 d .
C12 C 0.3158(3) 0.77465(15) -0.1325(2) 0.0470(12) Uani 1 1 d .
H12 H 0.3261 0.7557 -0.1701 0.056 Uiso 1 1 calc R
C13 C 0.3085(3) 0.79700(15) -0.0233(3) 0.0493(12) Uani 1 1 d .
H13 H 0.3140 0.7977 0.0291 0.059 Uiso 1 1 calc R
C14 C 0.2699(2) 0.83065(15) -0.0785(2) 0.0452(11) Uani 1 1 d .
H14 H 0.2429 0.8581 -0.0704 0.054 Uiso 1 1 calc R
C15 C -0.1803(2) 0.75932(15) -0.1421(2) 0.0421(11) Uani 1 1 d .
H15 H -0.1681 0.7404 -0.1787 0.051 Uiso 1 1 calc R
C16 C -0.2250(2) 0.81587(17) -0.0907(2) 0.0501(12) Uani 1 1 d .
H16 H -0.2494 0.8450 -0.0846 0.060 Uiso 1 1 calc R
C17 C -0.1928(3) 0.78394(16) -0.0320(3) 0.0470(12) Uani 1 1 d .
H17 H -0.1918 0.7858 0.0190 0.056 Uiso 1 1 calc R
C18 C -0.1185(2) 0.70613(16) -0.0299(2) 0.0433(11) Uani 1 1 d .
C19 C -0.1136(3) 0.68679(14) 0.0393(2) 0.0457(11) Uani 1 1 d .
H19 H -0.1427 0.6985 0.0690 0.055 Uiso 1 1 calc R
C20 C -0.0605(2) 0.64745(16) 0.0617(2) 0.0481(12) Uani 1 1 d .
H20 H -0.0471 0.6320 0.1099 0.058 Uiso 1 1 calc R
C21 C -0.0300(2) 0.63379(15) 0.0060(2) 0.0415(11) Uani 1 1 d .
C22 C 0.0210(3) 0.59311(15) 0.0043(2) 0.0441(11) Uani 1 1 d .
C23 C 0.0560(2) 0.58161(16) -0.0471(2) 0.0499(12) Uani 1 1 d .
H23 H 0.0472 0.5995 -0.0925 0.060 Uiso 1 1 calc R
C24 C 0.1074(3) 0.54034(16) -0.0277(2) 0.0524(13) Uani 1 1 d .
H24 H 0.1377 0.5296 -0.0569 0.063 Uiso 1 1 calc R
C25 C 0.1070(2) 0.51866(16) 0.0373(2) 0.0446(11) Uani 1 1 d .
C26 C 0.1608(2) 0.46218(15) 0.1446(2) 0.0453(12) Uani 1 1 d .
H26 H 0.1445 0.4790 0.1806 0.054 Uiso 1 1 calc R
C27 C 0.1807(3) 0.44358(15) 0.0388(2) 0.0486(12) Uani 1 1 d .
H27 H 0.1814 0.4448 -0.0117 0.058 Uiso 1 1 calc R
C28 C 0.2116(2) 0.40777(17) 0.0924(2) 0.0512(12) Uani 1 1 d .
H28 H 0.2371 0.3796 0.0846 0.061 Uiso 1 1 calc R
C29 C 0.1572(2) 0.77483(14) -0.3597(2) 0.0408(11) Uani 1 1 d .
H29 H 0.1387 0.7591 -0.3243 0.049 Uiso 1 1 calc R
C30 C 0.2204(2) 0.82427(15) -0.4076(2) 0.0454(11) Uani 1 1 d .
H30 H 0.2529 0.8497 -0.4127 0.055 Uiso 1 1 calc R
C31 C 0.1866(2) 0.78864(15) -0.4630(2) 0.0459(12) Uani 1 1 d .
H31 H 0.1911 0.7858 -0.5118 0.055 Uiso 1 1 calc R
C32 C 0.1010(2) 0.71778(15) -0.4664(2) 0.0405(11) Uani 1 1 d .
C33 C 0.0791(3) 0.70394(16) -0.5429(2) 0.0485(12) Uani 1 1 d .
H33 H 0.0949 0.7196 -0.5802 0.058 Uiso 1 1 calc R
C34 C 0.0284(3) 0.66193(16) -0.5566(3) 0.0514(12) Uani 1 1 d .
H34 H 0.0024 0.6500 -0.6067 0.062 Uiso 1 1 calc R
C35 C 0.0197(2) 0.64033(15) -0.4940(2) 0.0440(12) Uani 1 1 d .
C36 C -0.3312(2) 0.76289(15) -0.3673(2) 0.0397(11) Uani 1 1 d .
H36 H -0.3380 0.7446 -0.3272 0.048 Uiso 1 1 calc R
C37 C -0.3028(3) 0.81835(17) -0.4284(3) 0.0518(12) Uani 1 1 d .
H37 H -0.2825 0.8480 -0.4385 0.062 Uiso 1 1 calc R
C38 C -0.3404(3) 0.78732(16) -0.4819(3) 0.0502(12) Uani 1 1 d .
H38 H -0.3526 0.7906 -0.5353 0.060 Uiso 1 1 calc R
C39 C 0.3167(2) 0.45862(16) 0.3700(2) 0.0423(11) Uani 1 1 d .
H39 H 0.3329 0.4741 0.3327 0.051 Uiso 1 1 calc R
C40 C 0.2655(3) 0.40759(17) 0.4243(2) 0.0488(12) Uani 1 1 d .
H40 H 0.2367 0.3809 0.4321 0.059 Uiso 1 1 calc R
C41 C 0.3047(3) 0.44009(16) 0.4787(3) 0.0501(12) Uani 1 1 d .
H41 H 0.3103 0.4395 0.5311 0.060 Uiso 1 1 calc R
C42 C 0.3830(3) 0.51670(17) 0.4774(2) 0.0456(12) Uani 1 1 d .
C43 C 0.4076(3) 0.52767(15) 0.5526(2) 0.0470(12) Uani 1 1 d .
H43 H 0.3934 0.5113 0.5903 0.056 Uiso 1 1 calc R
C44 C 0.4587(3) 0.56815(16) 0.5655(2) 0.0490(12) Uani 1 1 d .
H44 H 0.4852 0.5804 0.6153 0.059 Uiso 1 1 calc R
C45 C 0.4674(2) 0.58802(16) 0.5036(2) 0.0452(12) Uani 1 1 d .
C46 C 0.5138(3) 0.63237(16) 0.4955(2) 0.0456(12) Uani 1 1 d .
C47 C 0.5265(3) 0.64951(15) 0.4329(2) 0.0470(12) Uani 1 1 d .
H47 H 0.5022 0.6366 0.3831 0.056 Uiso 1 1 calc R
C48 C 0.5792(3) 0.68826(17) 0.4491(2) 0.0556(13) Uani 1 1 d .
H48 H 0.6002 0.7016 0.4136 0.067 Uiso 1 1 calc R
C49 C 0.5967(3) 0.70436(15) 0.5221(2) 0.0435(11) Uani 1 1 d .
C50 C 0.8233(2) 0.47249(15) 0.3614(2) 0.0424(11) Uani 1 1 d .
H50 H 0.8393 0.4899 0.3257 0.051 Uiso 1 1 calc R
C51 C 0.7686(2) 0.41873(15) 0.4106(2) 0.0451(11) Uani 1 1 d .
H51 H 0.7402 0.3912 0.4160 0.054 Uiso 1 1 calc R
C52 C 0.8052(3) 0.45159(15) 0.4683(2) 0.0479(12) Uani 1 1 d .
H52 H 0.8054 0.4511 0.5191 0.057 Uiso 1 1 calc R
C53 C 0.8907(2) 0.52592(15) 0.4755(2) 0.0395(10) Uani 1 1 d .
C54 C 0.9141(2) 0.53487(15) 0.5509(2) 0.0476(12) Uani 1 1 d .
H54 H 0.9011 0.5160 0.5870 0.057 Uiso 1 1 calc R
C55 C 0.9636(3) 0.57903(15) 0.5690(2) 0.0494(12) Uani 1 1 d .
H55 H 0.9853 0.5918 0.6192 0.059 Uiso 1 1 calc R
C56 C 0.9753(2) 0.59968(15) 0.5076(2) 0.0395(11) Uani 1 1 d .
C57 C 0.6567(3) 0.30239(19) 0.2830(3) 0.0536(13) Uani 1 1 d .
C58 C 0.5734(3) 0.28811(19) 0.2703(2) 0.0499(12) Uani 1 1 d .
C59 C 0.5497(3) 0.23890(16) 0.2546(2) 0.0458(12) Uani 1 1 d .
H59 H 0.5877 0.2148 0.2576 0.055 Uiso 1 1 calc R
C60 C 0.4710(3) 0.22654(17) 0.2349(2) 0.0495(12) Uani 1 1 d .
H60 H 0.4561 0.1939 0.2248 0.059 Uiso 1 1 calc R
C61 C 0.4156(3) 0.25930(15) 0.2299(2) 0.0412(11) Uani 1 1 d .
H61 H 0.3626 0.2492 0.2165 0.049 Uiso 1 1 calc R
C62 C 0.4341(3) 0.30967(16) 0.2444(2) 0.0430(11) Uani 1 1 d .
C63 C 0.5132(2) 0.32340(15) 0.2641(2) 0.0384(10) Uani 1 1 d .
H63 H 0.5272 0.3563 0.2734 0.046 Uiso 1 1 calc R
C64 C 0.3724(3) 0.34526(18) 0.2432(2) 0.0432(11) Uani 1 1 d .
C65 C 0.1246(3) 0.90995(18) -0.2048(3) 0.0545(13) Uani 1 1 d .
C66 C 0.0498(3) 0.94086(18) -0.2262(2) 0.0514(13) Uani 1 1 d .
C67 C 0.0544(3) 0.99197(17) -0.2292(2) 0.0489(12) Uani 1 1 d .
H67 H 0.1043 1.0071 -0.2126 0.059 Uiso 1 1 calc R
C68 C -0.0129(3) 1.01995(16) -0.2561(2) 0.0492(12) Uani 1 1 d .
H68 H -0.0088 1.0539 -0.2564 0.059 Uiso 1 1 calc R
C69 C -0.0882(3) 0.99748(14) -0.2833(2) 0.0405(11) Uani 1 1 d .
H69 H -0.1346 1.0163 -0.3018 0.049 Uiso 1 1 calc R
C70 C -0.0930(3) 0.94698(15) -0.2825(2) 0.0419(11) Uani 1 1 d .
C71 C -0.0243(3) 0.91880(17) -0.2547(2) 0.0494(12) Uani 1 1 d .
H71 H -0.0282 0.8848 -0.2553 0.059 Uiso 1 1 calc R
C72 C -0.1741(3) 0.92328(17) -0.3071(3) 0.0540(13) Uani 1 1 d .
C73 C 0.8438(3) 0.32936(16) 0.2063(2) 0.0423(11) Uani 1 1 d .
C74 C 0.9139(3) 0.29836(15) 0.2241(2) 0.0405(11) Uani 1 1 d .
C75 C 0.9897(2) 0.31622(15) 0.2521(2) 0.0394(10) Uani 1 1 d .
H75 H 0.9985 0.3499 0.2559 0.047 Uiso 1 1 calc R
C76 C 1.0538(3) 0.28410(18) 0.2750(2) 0.0501(12) Uani 1 1 d .
C77 C 1.0402(3) 0.23354(16) 0.2702(2) 0.0491(13) Uani 1 1 d .
H77 H 1.0833 0.2119 0.2859 0.059 Uiso 1 1 calc R
C78 C 0.9627(3) 0.21572(18) 0.2422(2) 0.0555(13) Uani 1 1 d .
H78 H 0.9538 0.1821 0.2395 0.067 Uiso 1 1 calc R
C79 C 0.8996(3) 0.24710(16) 0.2187(2) 0.0471(12) Uani 1 1 d .
H79 H 0.8474 0.2351 0.1992 0.056 Uiso 1 1 calc R
C80 C 1.1371(3) 0.30385(17) 0.3009(3) 0.0481(12) Uani 1 1 d .
C81 C 0.3425(3) 0.91545(18) -0.2677(2) 0.0500(12) Uani 1 1 d .
C82 C 0.4213(3) 0.93918(15) -0.2609(2) 0.0424(11) Uani 1 1 d .
C83 C 0.4353(3) 0.99028(15) -0.2615(2) 0.0422(11) Uani 1 1 d .
H83 H 0.3924 1.0119 -0.2721 0.051 Uiso 1 1 calc R
C84 C 0.5094(3) 1.00812(16) -0.2472(2) 0.0449(11) Uani 1 1 d .
H84 H 0.5172 1.0419 -0.2459 0.054 Uiso 1 1 calc R
C85 C 0.5764(3) 0.97627(19) -0.2339(2) 0.0511(13) Uani 1 1 d .
H85 H 0.6276 0.9888 -0.2236 0.061 Uiso 1 1 calc R
C86 C 0.5631(3) 0.92609(19) -0.2368(2) 0.0525(13) Uani 1 1 d .
C87 C 0.4873(3) 0.91031(16) -0.2510(2) 0.0442(11) Uani 1 1 d .
H87 H 0.4791 0.8766 -0.2543 0.053 Uiso 1 1 calc R
C88 C 0.6291(3) 0.89072(17) -0.2329(3) 0.0494(12) Uani 1 1 d .
N1 N 0.69746(19) 0.43091(12) 0.14454(19) 0.0421(9) Uani 1 1 d .
N2 N 0.6345(2) 0.48565(13) 0.0561(2) 0.0420(9) Uani 1 1 d .
N3 N 0.3375(2) 0.76217(12) -0.0596(2) 0.0406(9) Uani 1 1 d .
N4 N 0.2771(2) 0.81762(12) -0.14782(19) 0.0439(9) Uani 1 1 d .
N5 N -0.21893(19) 0.80198(12) -0.15907(19) 0.0421(9) Uani 1 1 d .
N6 N -0.1606(2) 0.74636(13) -0.0671(2) 0.0423(9) Uani 1 1 d .
N7 N 0.1996(2) 0.41954(13) 0.15850(18) 0.0442(9) Uani 1 1 d .
N8 N 0.1487(2) 0.47726(13) 0.07403(19) 0.0448(9) Uani 1 1 d .
N9 N 0.1990(2) 0.81655(12) -0.34504(18) 0.0425(9) Uani 1 1 d .
N10 N 0.1454(2) 0.75853(12) -0.43145(19) 0.0388(9) Uani 1 1 d .
N11 N 0.78009(19) 0.43272(12) 0.34332(19) 0.0424(9) Uani 1 1 d .
N12 N 0.8425(2) 0.48614(12) 0.43595(19) 0.0413(9) Uani 1 1 d .
N13 N -0.2961(2) 0.80319(13) -0.35544(19) 0.0411(9) Uani 1 1 d .
N14 N -0.3590(2) 0.74731(14) -0.4425(2) 0.0434(9) Uani 1 1 d .
N15 N 0.2742(2) 0.41936(13) 0.35633(19) 0.0435(9) Uani 1 1 d .
N16 N 0.3352(2) 0.47492(14) 0.4419(2) 0.0457(10) Uani 1 1 d .
O1 O 0.85388(14) 0.36984(9) 0.24386(14) 0.0317(6) Uani 1 1 d .
O2 O 0.77810(17) 0.32125(10) 0.15312(15) 0.0469(7) Uani 1 1 d .
O3 O 1.19057(17) 0.28156(11) 0.35582(16) 0.0578(8) Uani 1 1 d .
O4 O 1.14502(16) 0.34146(11) 0.26939(16) 0.0507(8) Uani 1 1 d .
O5 O 0.70981(18) 0.27128(11) 0.28314(16) 0.0569(9) Uani 1 1 d .
O6 O 0.67277(17) 0.34647(12) 0.29316(16) 0.0536(8) Uani 1 1 d .
O7 O 0.39471(16) 0.38522(10) 0.27616(17) 0.0502(8) Uani 1 1 d .
O8 O 0.30238(16) 0.33104(10) 0.21254(16) 0.0459(7) Uani 1 1 d .
O9 O 0.18179(18) 0.92177(11) -0.15221(17) 0.0556(8) Uani 1 1 d .
O10 O 0.11543(15) 0.86929(10) -0.24392(14) 0.0411(7) Uani 1 1 d .
O11 O -0.23598(19) 0.95135(11) -0.33019(16) 0.0619(9) Uani 1 1 d .
O12 O -0.17146(15) 0.87876(10) -0.29904(15) 0.0397(7) Uani 1 1 d .
O13 O 0.34522(15) 0.87032(10) -0.25765(14) 0.0385(7) Uani 1 1 d .
O14 O 0.28613(18) 0.94049(11) -0.27798(16) 0.0521(8) Uani 1 1 d .
O15 O 0.69363(17) 0.89933(10) -0.19202(16) 0.0442(8) Uani 1 1 d .
O16 O 0.61047(15) 0.85198(10) -0.27300(15) 0.0403(7) Uani 1 1 d .
S1 S -0.06417(7) 0.67197(4) -0.07255(6) 0.0474(3) Uani 1 1 d .
S2 S 0.04678(7) 0.54981(4) 0.07707(6) 0.0481(3) Uani 1 1 d .
S3 S 0.54864(7) 0.56318(4) 0.07169(6) 0.0443(3) Uani 1 1 d .
S4 S 0.41989(7) 0.68232(4) -0.07702(6) 0.0446(3) Uani 1 1 d .
S5 S 0.92402(7) 0.56588(4) 0.42433(6) 0.0433(3) Uani 1 1 d .
S6 S 0.06118(7) 0.67873(4) -0.41854(6) 0.0456(3) Uani 1 1 d .
S7 S 0.55607(7) 0.66844(4) 0.57396(6) 0.0477(3) Uani 1 1 d .
S8 S 0.41625(7) 0.55417(4) 0.42309(6) 0.0479(3) Uani 1 1 d .
Zn1 Zn 0.74179(3) 0.391500(17) 0.24472(2) 0.03297(13) Uani 1 1 d .
Zn2 Zn 0.23694(3) 0.857400(17) -0.24572(3) 0.03416(13) Uani 1 1 d .
Zn3 Zn -0.25425(3) 0.843212(18) -0.25707(2) 0.03595(13) Uani 1 1 d .
Zn4 Zn 0.23477(3) 0.378303(18) 0.25753(3) 0.03594(13) 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
N1 C1 C2 110.3(4) . .
N1 C1 H1 124.8 . .
C2 C1 H1 124.8 . .
C1 C2 N2 105.3(3) . .
C1 C2 H2 127.4 . .
N2 C2 H2 127.4 . .
N1 C3 N2 112.1(4) . .
N1 C3 H3 124.0 . .
N2 C3 H3 124.0 . .
C5 C4 N2 125.9(4) . .
C5 C4 S3 115.2(3) . .
N2 C4 S3 118.8(3) . .
C4 C5 C6 108.8(4) . .
C4 C5 H5 125.6 . .
C6 C5 H5 125.6 . .
C7 C6 C5 113.9(4) . .
C7 C6 H6 123.0 . .
C5 C6 H6 123.0 . .
C6 C7 C8 129.3(4) . .
C6 C7 S3 111.0(3) . .
C8 C7 S3 119.7(3) . .
C9 C8 C7 130.9(4) . .
C9 C8 S4 108.8(3) . .
C7 C8 S4 120.3(3) . .
C8 C9 C10 114.7(4) . .
C8 C9 H9 122.7 . .
C10 C9 H9 122.7 . .
C11 C10 C9 110.8(4) . .
C11 C10 H10 124.6 . .
C9 C10 H10 124.6 . .
C10 C11 N3 126.9(4) . .
C10 C11 S4 113.6(3) . .
N3 C11 S4 119.4(3) . .
N3 C12 N4 113.0(4) . .
N3 C12 H12 123.5 . .
N4 C12 H12 123.5 . .
C14 C13 N3 106.6(4) . .
C14 C13 H13 126.7 . .
N3 C13 H13 126.7 . .
C13 C14 N4 109.1(4) . .
C13 C14 H14 125.4 . .
N4 C14 H14 125.4 . .
N5 C15 N6 113.4(4) . .
N5 C15 H15 123.3 . .
N6 C15 H15 123.3 . .
C17 C16 N5 114.2(4) . .
C17 C16 H16 122.9 . .
N5 C16 H16 122.9 . .
C16 C17 N6 103.3(4) . .
C16 C17 H17 128.3 . .
N6 C17 H17 128.3 . .
C19 C18 N6 128.7(4) . .
C19 C18 S1 110.8(3) . .
N6 C18 S1 120.5(3) . .
C18 C19 C20 113.0(4) . .
C18 C19 H19 123.5 . .
C20 C19 H19 123.5 . .
C21 C20 C19 113.4(4) . .
C21 C20 H20 123.3 . .
C19 C20 H20 123.3 . .
C20 C21 C22 130.2(4) . .
C20 C21 S1 110.3(3) . .
C22 C21 S1 119.4(3) . .
C23 C22 C21 130.6(4) . .
C23 C22 S2 108.8(3) . .
C21 C22 S2 120.6(3) . .
C22 C23 C24 115.6(4) . .
C22 C23 H23 122.2 . .
C24 C23 H23 122.2 . .
C25 C24 C23 111.7(4) . .
C25 C24 H24 124.1 . .
C23 C24 H24 124.1 . .
C24 C25 N8 128.6(4) . .
C24 C25 S2 111.1(3) . .
N8 C25 S2 120.3(3) . .
N8 C26 N7 111.1(4) . .
N8 C26 H26 124.4 . .
N7 C26 H26 124.4 . .
C28 C27 N8 105.9(4) . .
C28 C27 H27 127.0 . .
N8 C27 H27 127.0 . .
N7 C28 C27 109.2(4) . .
N7 C28 H28 125.4 . .
C27 C28 H28 125.4 . .
N10 C29 N9 111.6(3) . .
N10 C29 H29 124.2 . .
N9 C29 H29 124.2 . .
N9 C30 C31 109.6(4) . .
N9 C30 H30 125.2 . .
C31 C30 H30 125.2 . .
N10 C31 C30 105.9(4) . .
N10 C31 H31 127.0 . .
C30 C31 H31 127.0 . .
C33 C32 N10 127.3(4) . .
C33 C32 S6 109.7(3) . .
N10 C32 S6 122.9(3) . .
C32 C33 C34 109.7(4) . .
C32 C33 H33 125.1 . .
C34 C33 H33 125.1 . .
C35 C34 C33 117.1(4) . .
C35 C34 H34 121.4 . .
C33 C34 H34 121.4 . .
C34 C35 C56 127.8(4) . 1_454
C34 C35 S6 106.2(3) . .
C56 C35 S6 125.2(4) 1_454 .
N13 C36 N14 115.7(4) . .
N13 C36 H36 122.1 . .
N14 C36 H36 122.1 . .
C38 C37 N13 113.0(4) . .
C38 C37 H37 123.5 . .
N13 C37 H37 123.5 . .
C37 C38 N14 105.7(4) . .
C37 C38 H38 127.2 . .
N14 C38 H38 127.2 . .
N15 C39 N16 113.5(4) . .
N15 C39 H39 123.2 . .
N16 C39 H39 123.2 . .
C41 C40 N15 109.5(4) . .
C41 C40 H40 125.3 . .
N15 C40 H40 125.3 . .
C40 C41 N16 106.5(4) . .
C40 C41 H41 126.8 . .
N16 C41 H41 126.8 . .
C43 C42 N16 125.3(4) . .
C43 C42 S8 115.0(4) . .
N16 C42 S8 119.6(3) . .
C42 C43 C44 108.2(4) . .
C42 C43 H43 125.9 . .
C44 C43 H43 125.9 . .
C45 C44 C43 116.5(4) . .
C45 C44 H44 121.7 . .
C43 C44 H44 121.7 . .
C44 C45 C46 130.8(4) . .
C44 C45 S8 109.5(3) . .
C46 C45 S8 119.7(3) . .
C47 C46 C45 129.4(4) . .
C47 C46 S7 111.7(4) . .
C45 C46 S7 118.8(3) . .
C46 C47 C48 113.2(4) . .
C46 C47 H47 123.4 . .
C48 C47 H47 123.4 . .
C49 C48 C47 111.7(4) . .
C49 C48 H48 124.1 . .
C47 C48 H48 124.1 . .
C48 C49 N14 128.3(4) . 1_656
C48 C49 S7 112.1(4) . .
N14 C49 S7 119.6(3) 1_656 .
N11 C50 N12 114.1(4) . .
N11 C50 H50 122.9 . .
N12 C50 H50 122.9 . .
C52 C51 N11 109.4(4) . .
C52 C51 H51 125.3 . .
N11 C51 H51 125.3 . .
C51 C52 N12 106.4(4) . .
C51 C52 H52 126.8 . .
N12 C52 H52 126.8 . .
C54 C53 N12 126.2(4) . .
C54 C53 S5 115.0(3) . .
N12 C53 S5 118.8(3) . .
C53 C54 C55 109.6(4) . .
C53 C54 H54 125.2 . .
C55 C54 H54 125.2 . .
C56 C55 C54 114.5(4) . .
C56 C55 H55 122.7 . .
C54 C55 H55 122.7 . .
C55 C56 C35 128.4(4) . 1_656
C55 C56 S5 109.0(3) . .
C35 C56 S5 122.6(3) 1_656 .
O6 C57 O5 121.1(5) . .
O6 C57 C58 116.7(5) . .
O5 C57 C58 122.2(5) . .
C59 C58 C63 117.9(4) . .
C59 C58 C57 119.9(4) . .
C63 C58 C57 121.8(5) . .
C60 C59 C58 119.8(4) . .
C60 C59 H59 120.1 . .
C58 C59 H59 120.1 . .
C61 C60 C59 122.0(4) . .
C61 C60 H60 119.0 . .
C59 C60 H60 119.0 . .
C60 C61 C62 121.9(4) . .
C60 C61 H61 119.1 . .
C62 C61 H61 119.1 . .
C63 C62 C61 117.5(4) . .
C63 C62 C64 121.2(4) . .
C61 C62 C64 121.1(4) . .
C62 C63 C58 120.9(4) . .
C62 C63 H63 119.6 . .
C58 C63 H63 119.6 . .
O8 C64 O7 126.6(4) . .
O8 C64 C62 115.6(4) . .
O7 C64 C62 117.7(4) . .
O9 C65 O10 126.2(4) . .
O9 C65 C66 119.6(5) . .
O10 C65 C66 113.9(4) . .
C71 C66 C67 118.8(4) . .
C71 C66 C65 119.8(5) . .
C67 C66 C65 120.6(5) . .
C68 C67 C66 121.2(5) . .
C68 C67 H67 119.4 . .
C66 C67 H67 119.4 . .
C67 C68 C69 119.8(4) . .
C67 C68 H68 120.1 . .
C69 C68 H68 120.1 . .
C70 C69 C68 119.2(4) . .
C70 C69 H69 120.4 . .
C68 C69 H69 120.4 . .
C69 C70 C71 120.6(4) . .
C69 C70 C72 118.8(4) . .
C71 C70 C72 120.4(4) . .
C66 C71 C70 120.3(5) . .
C66 C71 H71 119.9 . .
C70 C71 H71 119.9 . .
O12 C72 O11 128.6(5) . .
O12 C72 C70 113.5(4) . .
O11 C72 C70 117.8(4) . .
O2 C73 O1 119.2(4) . .
O2 C73 C74 124.7(4) . .
O1 C73 C74 115.8(4) . .
C75 C74 C79 120.8(4) . .
C75 C74 C73 122.8(4) . .
C79 C74 C73 116.1(4) . .
C74 C75 C76 119.7(4) . .
C74 C75 H75 120.2 . .
C76 C75 H75 120.2 . .
C75 C76 C77 119.9(4) . .
C75 C76 C80 119.5(4) . .
C77 C76 C80 120.5(4) . .
C78 C77 C76 119.9(4) . .
C78 C77 H77 120.0 . .
C76 C77 H77 120.0 . .
C79 C78 C77 120.4(5) . .
C79 C78 H78 119.8 . .
C77 C78 H78 119.8 . .
C78 C79 C74 119.3(4) . .
C78 C79 H79 120.3 . .
C74 C79 H79 120.3 . .
O4 C80 O3 127.1(5) . .
O4 C80 C76 115.1(4) . .
O3 C80 C76 117.7(4) . .
O14 C81 O13 125.9(5) . .
O14 C81 C82 118.8(4) . .
O13 C81 C82 115.1(4) . .
O14 C81 Zn2 75.8(3) . .
O13 C81 Zn2 50.7(2) . .
C82 C81 Zn2 162.0(3) . .
C87 C82 C83 114.8(4) . .
C87 C82 C81 119.6(4) . .
C83 C82 C81 125.6(4) . .
C84 C83 C82 121.3(4) . .
C84 C83 H83 119.4 . .
C82 C83 H83 119.4 . .
C83 C84 C85 121.3(4) . .
C83 C84 H84 119.4 . .
C85 C84 H84 119.4 . .
C86 C85 C84 118.2(4) . .
C86 C85 H85 120.9 . .
C84 C85 H85 120.9 . .
C87 C86 C85 117.8(4) . .
C87 C86 C88 121.1(5) . .
C85 C86 C88 120.7(5) . .
C86 C87 C82 126.5(4) . .
C86 C87 H87 116.8 . .
C82 C87 H87 116.8 . .
O15 C88 O16 123.1(5) . .
O15 C88 C86 119.0(4) . .
O16 C88 C86 117.9(4) . .
C3 N1 C1 105.8(3) . .
C3 N1 Zn1 130.7(3) . .
C1 N1 Zn1 123.2(3) . .
C3 N2 C2 106.5(4) . .
C3 N2 C4 127.7(4) . .
C2 N2 C4 125.8(4) . .
C12 N3 C13 107.0(4) . .
C12 N3 C11 127.2(4) . .
C13 N3 C11 125.8(4) . .
C12 N4 C14 104.0(3) . .
C12 N4 Zn2 131.2(3) . .
C14 N4 Zn2 124.8(3) . .
C15 N5 C16 103.4(3) . .
C15 N5 Zn3 131.8(3) . .
C16 N5 Zn3 124.5(3) . .
C15 N6 C18 128.5(4) . .
C15 N6 C17 105.6(4) . .
C18 N6 C17 125.9(4) . .
C26 N7 C28 105.9(3) . .
C26 N7 Zn4 129.0(3) . .
C28 N7 Zn4 125.1(3) . .
C26 N8 C27 107.9(4) . .
C26 N8 C25 127.8(4) . .
C27 N8 C25 124.3(4) . .
C29 N9 C30 105.5(3) . .
C29 N9 Zn2 129.3(3) . .
C30 N9 Zn2 124.8(3) . .
C29 N10 C31 107.2(3) . .
C29 N10 C32 126.2(3) . .
C31 N10 C32 126.6(4) . .
C50 N11 C51 105.3(3) . .
C50 N11 Zn1 132.1(3) . .
C51 N11 Zn1 122.4(3) . .
C50 N12 C52 104.8(3) . .
C50 N12 C53 128.9(4) . .
C52 N12 C53 126.3(3) . .
C36 N13 C37 103.4(4) . .
C36 N13 Zn3 129.8(3) . .
C37 N13 Zn3 126.2(3) . .
C36 N14 C38 102.1(4) . .
C36 N14 C49 131.4(4) . 1_454
C38 N14 C49 126.2(4) . 1_454
C39 N15 C40 105.7(4) . .
C39 N15 Zn4 128.9(3) . .
C40 N15 Zn4 125.2(3) . .
C39 N16 C41 104.7(4) . .
C39 N16 C42 128.4(4) . .
C41 N16 C42 126.7(4) . .
C73 O1 Zn1 107.1(2) . .
C80 O4 Zn4 136.2(3) . 1_655
C57 O6 Zn1 129.3(3) . .
C64 O8 Zn4 104.7(3) . .
C65 O10 Zn2 101.6(3) . .
C72 O12 Zn3 119.7(3) . .
C81 O13 Zn2 101.3(3) . .
C88 O15 Zn3 91.1(3) . 1_655
C88 O16 Zn3 87.9(3) . 1_655
C21 S1 C18 92.2(2) . .
C25 S2 C22 92.7(2) . .
C4 S3 C7 91.0(2) . .
C11 S4 C8 92.0(2) . .
C53 S5 C56 91.9(2) . .
C35 S6 C32 96.3(2) . .
C46 S7 C49 90.5(2) . .
C42 S8 C45 90.6(2) . .
N11 Zn1 N1 114.43(14) . .
N11 Zn1 O1 98.01(11) . .
N1 Zn1 O1 102.27(11) . .
N11 Zn1 O6 90.65(12) . .
N1 Zn1 O6 125.48(12) . .
O1 Zn1 O6 122.11(11) . .
N4 Zn2 N9 114.00(14) . .
N4 Zn2 O13 97.76(12) . .
N9 Zn2 O13 91.65(12) . .
N4 Zn2 O10 96.36(12) . .
N9 Zn2 O10 94.23(12) . .
O13 Zn2 O10 160.95(11) . .
N4 Zn2 C81 114.76(14) . .
N9 Zn2 C81 103.10(13) . .
O13 Zn2 C81 28.00(12) . .
O10 Zn2 C81 133.05(13) . .
N13 Zn3 N5 113.31(15) . .
N13 Zn3 O12 90.54(12) . .
N5 Zn3 O12 122.42(12) . .
N13 Zn3 O15 136.63(12) . 1_455
N5 Zn3 O15 88.08(11) . 1_455
O12 Zn3 O15 109.80(10) . 1_455
N13 Zn3 O16 84.36(11) . 1_455
N5 Zn3 O16 98.85(11) . 1_455
O12 Zn3 O16 136.55(9) . 1_455
O15 Zn3 O16 54.29(10) 1_455 1_455
O4 Zn4 N15 102.94(13) 1_455 .
O4 Zn4 N7 111.88(12) 1_455 .
N15 Zn4 N7 113.05(14) . .
O4 Zn4 O8 109.16(12) 1_455 .
N15 Zn4 O8 127.97(12) . .
N7 Zn4 O8 91.62(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.344(4) .
C1 C2 1.365(5) .
C1 H1 0.9300 .
C2 N2 1.391(5) .
C2 H2 0.9300 .
C3 N1 1.324(5) .
C3 N2 1.328(4) .
C3 H3 0.9300 .
C4 C5 1.340(5) .
C4 N2 1.423(5) .
C4 S3 1.691(4) .
C5 C6 1.444(5) .
C5 H5 0.9300 .
C6 C7 1.354(5) .
C6 H6 0.9300 .
C7 C8 1.452(5) .
C7 S3 1.709(4) .
C8 C9 1.366(5) .
C8 S4 1.726(4) .
C9 C10 1.429(5) .
C9 H9 0.9300 .
C10 C11 1.320(5) .
C10 H10 0.9300 .
C11 N3 1.422(5) .
C11 S4 1.708(4) .
C12 N3 1.299(4) .
C12 N4 1.339(5) .
C12 H12 0.9300 .
C13 C14 1.360(5) .
C13 N3 1.362(5) .
C13 H13 0.9300 .
C14 N4 1.368(5) .
C14 H14 0.9300 .
C15 N5 1.332(5) .
C15 N6 1.341(4) .
C15 H15 0.9300 .
C16 C17 1.345(5) .
C16 N5 1.350(5) .
C16 H16 0.9300 .
C17 N6 1.433(5) .
C17 H17 0.9300 .
C18 C19 1.349(5) .
C18 N6 1.368(5) .
C18 S1 1.716(4) .
C19 C20 1.394(5) .
C19 H19 0.9300 .
C20 C21 1.365(5) .
C20 H20 0.9300 .
C21 C22 1.443(6) .
C21 S1 1.707(4) .
C22 C23 1.335(5) .
C22 S2 1.719(4) .
C23 C24 1.415(5) .
C23 H23 0.9300 .
C24 C25 1.333(5) .
C24 H24 0.9300 .
C25 N8 1.389(5) .
C25 S2 1.718(4) .
C26 N8 1.301(4) .
C26 N7 1.331(5) .
C26 H26 0.9300 .
C27 C28 1.357(5) .
C27 N8 1.358(5) .
C27 H27 0.9300 .
C28 N7 1.340(5) .
C28 H28 0.9300 .
C29 N10 1.333(5) .
C29 N9 1.334(4) .
C29 H29 0.9300 .
C30 N9 1.345(5) .
C30 C31 1.381(5) .
C30 H30 0.9300 .
C31 N10 1.358(5) .
C31 H31 0.9300 .
C32 C33 1.370(5) .
C32 N10 1.384(5) .
C32 S6 1.685(4) .
C33 C34 1.426(5) .
C33 H33 0.9300 .
C34 C35 1.346(5) .
C34 H34 0.9300 .
C35 C56 1.369(6) 1_454
C35 S6 1.685(4) .
C36 N13 1.246(5) .
C36 N14 1.359(5) .
C36 H36 0.9300 .
C37 C38 1.291(5) .
C37 N13 1.364(5) .
C37 H37 0.9300 .
C38 N14 1.411(5) .
C38 H38 0.9300 .
C39 N15 1.284(5) .
C39 N16 1.319(5) .
C39 H39 0.9300 .
C40 C41 1.334(5) .
C40 N15 1.347(5) .
C40 H40 0.9300 .
C41 N16 1.382(5) .
C41 H41 0.9300 .
C42 C43 1.326(5) .
C42 N16 1.434(5) .
C42 S8 1.673(4) .
C43 C44 1.397(5) .
C43 H43 0.9300 .
C44 C45 1.314(5) .
C44 H44 0.9300 .
C45 C46 1.501(6) .
C45 S8 1.708(4) .
C46 C47 1.330(5) .
C46 S7 1.687(4) .
C47 C48 1.375(5) .
C47 H47 0.9300 .
C48 C49 1.337(5) .
C48 H48 0.9300 .
C49 N14 1.434(5) 1_656
C49 S7 1.695(4) .
C50 N11 1.304(5) .
C50 N12 1.339(4) .
C50 H50 0.9300 .
C51 C52 1.365(5) .
C51 N11 1.373(5) .
C51 H51 0.9300 .
C52 N12 1.399(5) .
C52 H52 0.9300 .
C53 C54 1.319(5) .
C53 N12 1.415(5) .
C53 S5 1.676(4) .
C54 C55 1.461(5) .
C54 H54 0.9300 .
C55 C56 1.338(5) .
C55 H55 0.9300 .
C56 C35 1.369(6) 1_656
C56 S5 1.743(4) .
C57 O6 1.234(5) .
C57 O5 1.270(5) .
C57 C58 1.473(6) .
C58 C59 1.406(6) .
C58 C63 1.415(5) .
C59 C60 1.363(6) .
C59 H59 0.9300 .
C60 C61 1.310(6) .
C60 H60 0.9300 .
C61 C62 1.416(5) .
C61 H61 0.9300 .
C62 C63 1.379(5) .
C62 C64 1.461(6) .
C63 H63 0.9300 .
C64 O8 1.238(4) .
C64 O7 1.242(5) .
C65 O9 1.176(5) .
C65 O10 1.300(5) .
C65 C66 1.508(6) .
C66 C71 1.376(6) .
C66 C67 1.398(6) .
C67 C68 1.359(5) .
C67 H67 0.9300 .
C68 C69 1.400(5) .
C68 H68 0.9300 .
C69 C70 1.380(5) .
C69 H69 0.9300 .
C70 C71 1.382(5) .
C70 C72 1.501(6) .
C71 H71 0.9300 .
C72 O12 1.222(5) .
C72 O11 1.286(5) .
C73 O2 1.252(4) .
C73 O1 1.280(4) .
C73 C74 1.448(5) .
C74 C75 1.355(5) .
C74 C79 1.418(5) .
C75 C76 1.383(5) .
C75 H75 0.9300 .
C76 C77 1.397(6) .
C76 C80 1.492(6) .
C77 C78 1.382(6) .
C77 H77 0.9300 .
C78 C79 1.359(5) .
C78 H78 0.9300 .
C79 H79 0.9300 .
C80 O4 1.209(5) .
C80 O3 1.271(5) .
C81 O14 1.174(5) .
C81 O13 1.243(5) .
C81 C82 1.511(6) .
C81 Zn2 2.596(5) .
C82 C87 1.374(6) .
C82 C83 1.417(5) .
C83 C84 1.344(5) .
C83 H83 0.9300 .
C84 C85 1.426(6) .
C84 H84 0.9300 .
C85 C86 1.387(6) .
C85 H85 0.9300 .
C86 C87 1.353(6) .
C86 C88 1.503(6) .
C87 H87 0.9300 .
C88 O15 1.155(5) .
C88 O16 1.263(5) .
N1 Zn1 2.033(3) .
N4 Zn2 2.002(3) .
N5 Zn3 2.023(3) .
N7 Zn4 2.038(3) .
N9 Zn2 2.037(3) .
N11 Zn1 2.032(3) .
N13 Zn3 2.013(3) .
N14 C49 1.434(5) 1_454
N15 Zn4 2.033(3) .
O1 Zn1 2.089(2) .
O4 Zn4 1.964(3) 1_655
O6 Zn1 2.139(3) .
O8 Zn4 2.119(3) .
O10 Zn2 2.201(3) .
O12 Zn3 2.122(3) .
O13 Zn2 2.047(2) .
O15 Zn3 2.324(3) 1_655
O16 Zn3 2.337(3) 1_655
Zn3 O15 2.324(3) 1_455
Zn3 O16 2.337(3) 1_455
Zn4 O4 1.964(3) 1_455
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H12 O5 0.93 2.08 2.918(5) 149.8 3_665
C17 H17 O3 0.93 2.29 3.216(5) 173.9 2_655
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 N2 -0.3(5) . .
N2 C4 C5 C6 178.7(4) . .
S3 C4 C5 C6 1.8(5) . .
C4 C5 C6 C7 0.1(6) . .
C5 C6 C7 C8 179.4(5) . .
C5 C6 C7 S3 -1.8(5) . .
C6 C7 C8 C9 -175.5(4) . .
S3 C7 C8 C9 5.8(8) . .
C6 C7 C8 S4 5.3(7) . .
S3 C7 C8 S4 -173.3(2) . .
C7 C8 C9 C10 177.6(5) . .
S4 C8 C9 C10 -3.2(5) . .
C8 C9 C10 C11 4.7(6) . .
C9 C10 C11 N3 179.6(4) . .
C9 C10 C11 S4 -3.9(5) . .
N3 C13 C14 N4 -1.9(5) . .
N5 C16 C17 N6 1.9(5) . .
N6 C18 C19 C20 -175.8(4) . .
S1 C18 C19 C20 5.7(5) . .
C18 C19 C20 C21 -5.6(6) . .
C19 C20 C21 C22 -174.7(4) . .
C19 C20 C21 S1 2.9(5) . .
C20 C21 C22 C23 -174.2(5) . .
S1 C21 C22 C23 8.5(7) . .
C20 C21 C22 S2 5.1(7) . .
S1 C21 C22 S2 -172.2(2) . .
C21 C22 C23 C24 175.7(5) . .
S2 C22 C23 C24 -3.6(5) . .
C22 C23 C24 C25 3.9(6) . .
C23 C24 C25 N8 179.3(4) . .
C23 C24 C25 S2 -2.2(5) . .
N8 C27 C28 N7 -0.7(5) . .
N9 C30 C31 N10 -1.2(5) . .
N10 C32 C33 C34 -175.5(4) . .
S6 C32 C33 C34 1.5(5) . .
C32 C33 C34 C35 -8.2(6) . .
C33 C34 C35 C56 -179.3(5) . 1_454
C33 C34 C35 S6 10.5(5) . .
N13 C37 C38 N14 -1.6(5) . .
N15 C40 C41 N16 3.3(5) . .
N16 C42 C43 C44 174.4(4) . .
S8 C42 C43 C44 -2.1(5) . .
C42 C43 C44 C45 4.1(6) . .
C43 C44 C45 C46 177.0(4) . .
C43 C44 C45 S8 -4.1(5) . .
C44 C45 C46 C47 174.2(4) . .
S8 C45 C46 C47 -4.6(6) . .
C44 C45 C46 S7 -7.3(7) . .
S8 C45 C46 S7 173.9(2) . .
C45 C46 C47 C48 -173.4(4) . .
S7 C46 C47 C48 8.0(5) . .
C46 C47 C48 C49 -9.0(6) . .
C47 C48 C49 N14 -171.7(4) . 1_656
C47 C48 C49 S7 5.8(5) . .
N11 C51 C52 N12 -1.8(5) . .
N12 C53 C54 C55 179.5(4) . .
S5 C53 C54 C55 0.6(5) . .
C53 C54 C55 C56 -1.0(6) . .
C54 C55 C56 C35 -178.5(5) . 1_656
C54 C55 C56 S5 1.0(5) . .
O6 C57 C58 C59 176.9(4) . .
O5 C57 C58 C59 -2.6(6) . .
O6 C57 C58 C63 4.7(6) . .
O5 C57 C58 C63 -174.9(4) . .
C63 C58 C59 C60 -0.7(6) . .
C57 C58 C59 C60 -173.2(4) . .
C58 C59 C60 C61 0.1(7) . .
C59 C60 C61 C62 0.2(7) . .
C60 C61 C62 C63 0.1(6) . .
C60 C61 C62 C64 -176.2(4) . .
C61 C62 C63 C58 -0.7(6) . .
C64 C62 C63 C58 175.6(4) . .
C59 C58 C63 C62 1.0(6) . .
C57 C58 C63 C62 173.4(4) . .
C63 C62 C64 O8 168.5(4) . .
C61 C62 C64 O8 -15.3(6) . .
C63 C62 C64 O7 -15.3(6) . .
C61 C62 C64 O7 160.9(4) . .
O9 C65 C66 C71 -146.1(5) . .
O10 C65 C66 C71 27.8(6) . .
O9 C65 C66 C67 44.1(6) . .
O10 C65 C66 C67 -142.0(4) . .
C71 C66 C67 C68 3.3(6) . .
C65 C66 C67 C68 173.2(4) . .
C66 C67 C68 C69 -1.8(6) . .
C67 C68 C69 C70 0.0(6) . .
C68 C69 C70 C71 0.4(6) . .
C68 C69 C70 C72 176.2(4) . .
C67 C66 C71 C70 -2.9(6) . .
C65 C66 C71 C70 -172.9(4) . .
C69 C70 C71 C66 1.2(6) . .
C72 C70 C71 C66 -174.6(4) . .
C69 C70 C72 O12 -175.2(4) . .
C71 C70 C72 O12 0.7(6) . .
C69 C70 C72 O11 2.0(6) . .
C71 C70 C72 O11 177.9(4) . .
O2 C73 C74 C75 147.8(4) . .
O1 C73 C74 C75 -25.5(6) . .
O2 C73 C74 C79 -39.0(6) . .
O1 C73 C74 C79 147.8(4) . .
C79 C74 C75 C76 0.6(6) . .
C73 C74 C75 C76 173.6(4) . .
C74 C75 C76 C77 -0.9(6) . .
C74 C75 C76 C80 176.0(4) . .
C75 C76 C77 C78 0.3(7) . .
C80 C76 C77 C78 -176.6(4) . .
C76 C77 C78 C79 0.6(7) . .
C77 C78 C79 C74 -0.8(6) . .
C75 C74 C79 C78 0.2(6) . .
C73 C74 C79 C78 -173.2(4) . .
C75 C76 C80 O4 -32.0(6) . .
C77 C76 C80 O4 144.9(4) . .
C75 C76 C80 O3 144.1(4) . .
C77 C76 C80 O3 -39.0(6) . .
O14 C81 C82 C87 -178.2(4) . .
O13 C81 C82 C87 5.3(6) . .
Zn2 C81 C82 C87 39.8(12) . .
O14 C81 C82 C83 3.7(7) . .
O13 C81 C82 C83 -172.8(4) . .
Zn2 C81 C82 C83 -138.3(9) . .
C87 C82 C83 C84 -5.0(6) . .
C81 C82 C83 C84 173.2(4) . .
C82 C83 C84 C85 2.6(6) . .
C83 C84 C85 C86 0.5(6) . .
C84 C85 C86 C87 -0.9(6) . .
C84 C85 C86 C88 172.6(4) . .
C85 C86 C87 C82 -2.0(7) . .
C88 C86 C87 C82 -175.5(4) . .
C83 C82 C87 C86 4.9(6) . .
C81 C82 C87 C86 -173.5(4) . .
C87 C86 C88 O15 -148.5(5) . .
C85 C86 C88 O15 38.2(6) . .
C87 C86 C88 O16 29.3(6) . .
C85 C86 C88 O16 -144.0(4) . .
N2 C3 N1 C1 2.3(5) . .
N2 C3 N1 Zn1 -172.0(3) . .
C2 C1 N1 C3 -1.1(5) . .
C2 C1 N1 Zn1 173.6(3) . .
N1 C3 N2 C2 -2.5(5) . .
N1 C3 N2 C4 175.6(4) . .
C1 C2 N2 C3 1.6(5) . .
C1 C2 N2 C4 -176.5(4) . .
C5 C4 N2 C3 162.6(4) . .
S3 C4 N2 C3 -20.5(6) . .
C5 C4 N2 C2 -19.6(7) . .
S3 C4 N2 C2 157.2(3) . .
N4 C12 N3 C13 3.4(5) . .
N4 C12 N3 C11 -176.1(4) . .
C14 C13 N3 C12 -0.8(5) . .
C14 C13 N3 C11 178.7(4) . .
C10 C11 N3 C12 179.5(5) . .
S4 C11 N3 C12 3.2(6) . .
C10 C11 N3 C13 0.1(7) . .
S4 C11 N3 C13 -176.2(3) . .
N3 C12 N4 C14 -4.4(5) . .
N3 C12 N4 Zn2 175.1(3) . .
C13 C14 N4 C12 3.7(5) . .
C13 C14 N4 Zn2 -175.8(3) . .
N6 C15 N5 C16 -1.3(5) . .
N6 C15 N5 Zn3 173.5(3) . .
C17 C16 N5 C15 -0.5(5) . .
C17 C16 N5 Zn3 -175.8(3) . .
N5 C15 N6 C18 -177.4(4) . .
N5 C15 N6 C17 2.4(5) . .
C19 C18 N6 C15 -163.5(4) . .
S1 C18 N6 C15 14.9(6) . .
C19 C18 N6 C17 16.7(7) . .
S1 C18 N6 C17 -164.9(3) . .
C16 C17 N6 C15 -2.5(5) . .
C16 C17 N6 C18 177.3(4) . .
N8 C26 N7 C28 -0.2(5) . .
N8 C26 N7 Zn4 -179.9(3) . .
C27 C28 N7 C26 0.6(5) . .
C27 C28 N7 Zn4 -179.8(3) . .
N7 C26 N8 C27 -0.2(5) . .
N7 C26 N8 C25 176.5(4) . .
C28 C27 N8 C26 0.5(5) . .
C28 C27 N8 C25 -176.3(4) . .
C24 C25 N8 C26 164.8(5) . .
S2 C25 N8 C26 -13.6(6) . .
C24 C25 N8 C27 -19.0(7) . .
S2 C25 N8 C27 162.6(3) . .
N10 C29 N9 C30 -5.7(5) . .
N10 C29 N9 Zn2 -178.6(3) . .
C31 C30 N9 C29 4.1(5) . .
C31 C30 N9 Zn2 177.4(3) . .
N9 C29 N10 C31 5.1(5) . .
N9 C29 N10 C32 -176.4(4) . .
C30 C31 N10 C29 -2.3(5) . .
C30 C31 N10 C32 179.2(4) . .
C33 C32 N10 C29 170.7(4) . .
S6 C32 N10 C29 -5.9(6) . .
C33 C32 N10 C31 -11.1(7) . .
S6 C32 N10 C31 172.3(3) . .
N12 C50 N11 C51 0.7(5) . .
N12 C50 N11 Zn1 -173.7(3) . .
C52 C51 N11 C50 0.7(5) . .
C52 C51 N11 Zn1 175.8(3) . .
N11 C50 N12 C52 -1.7(5) . .
N11 C50 N12 C53 177.3(4) . .
C51 C52 N12 C50 2.1(5) . .
C51 C52 N12 C53 -177.1(4) . .
C54 C53 N12 C50 -172.9(4) . .
S5 C53 N12 C50 5.9(6) . .
C54 C53 N12 C52 6.0(7) . .
S5 C53 N12 C52 -175.2(3) . .
N14 C36 N13 C37 2.9(5) . .
N14 C36 N13 Zn3 174.0(2) . .
C38 C37 N13 C36 -0.7(5) . .
C38 C37 N13 Zn3 -172.2(3) . .
N13 C36 N14 C38 -3.8(5) . .
N13 C36 N14 C49 -178.1(4) . 1_454
C37 C38 N14 C36 3.0(5) . .
C37 C38 N14 C49 177.7(4) . 1_454
N16 C39 N15 C40 -1.9(5) . .
N16 C39 N15 Zn4 -176.9(2) . .
C41 C40 N15 C39 -1.0(5) . .
C41 C40 N15 Zn4 174.3(3) . .
N15 C39 N16 C41 3.9(5) . .
N15 C39 N16 C42 178.3(4) . .
C40 C41 N16 C39 -4.3(5) . .
C40 C41 N16 C42 -178.8(4) . .
C43 C42 N16 C39 -171.1(4) . .
S8 C42 N16 C39 5.3(6) . .
C43 C42 N16 C41 2.2(7) . .
S8 C42 N16 C41 178.6(3) . .
O2 C73 O1 Zn1 30.1(5) . .
C74 C73 O1 Zn1 -156.3(3) . .
O3 C80 O4 Zn4 20.6(8) . 1_655
C76 C80 O4 Zn4 -163.8(3) . 1_655
O5 C57 O6 Zn1 43.6(6) . .
C58 C57 O6 Zn1 -135.9(3) . .
O7 C64 O8 Zn4 -16.4(5) . .
C62 C64 O8 Zn4 159.4(3) . .
O9 C65 O10 Zn2 -35.8(6) . .
C66 C65 O10 Zn2 150.8(3) . .
O11 C72 O12 Zn3 -37.0(6) . .
C70 C72 O12 Zn3 139.8(3) . .
O14 C81 O13 Zn2 -9.2(5) . .
C82 C81 O13 Zn2 167.0(3) . .
O16 C88 O15 Zn3 19.6(5) . 1_655
C86 C88 O15 Zn3 -162.8(4) . 1_655
O15 C88 O16 Zn3 -19.5(5) . 1_655
C86 C88 O16 Zn3 162.8(4) . 1_655
C20 C21 S1 C18 0.3(4) . .
C22 C21 S1 C18 178.1(4) . .
C19 C18 S1 C21 -3.5(3) . .
N6 C18 S1 C21 177.9(4) . .
C24 C25 S2 C22 0.2(4) . .
N8 C25 S2 C22 178.8(4) . .
C23 C22 S2 C25 2.0(4) . .
C21 C22 S2 C25 -177.5(4) . .
C5 C4 S3 C7 -2.4(4) . .
N2 C4 S3 C7 -179.6(4) . .
C6 C7 S3 C4 2.4(4) . .
C8 C7 S3 C4 -178.8(4) . .
C10 C11 S4 C8 1.8(4) . .
N3 C11 S4 C8 178.6(4) . .
C9 C8 S4 C11 0.9(4) . .
C7 C8 S4 C11 -179.8(4) . .
C54 C53 S5 C56 -0.1(4) . .
N12 C53 S5 C56 -179.0(3) . .
C55 C56 S5 C53 -0.5(3) . .
C35 C56 S5 C53 179.0(4) 1_656 .
C34 C35 S6 C32 -8.0(4) . .
C56 C35 S6 C32 -178.5(4) 1_454 .
C33 C32 S6 C35 3.8(4) . .
N10 C32 S6 C35 -179.1(4) . .
C47 C46 S7 C49 -3.9(3) . .
C45 C46 S7 C49 177.3(3) . .
C48 C49 S7 C46 -1.2(3) . .
N14 C49 S7 C46 176.6(3) 1_656 .
C43 C42 S8 C45 0.0(4) . .
N16 C42 S8 C45 -176.8(3) . .
C44 C45 S8 C42 2.3(3) . .
C46 C45 S8 C42 -178.6(3) . .
C50 N11 Zn1 N1 -44.8(4) . .
C51 N11 Zn1 N1 141.7(3) . .
C50 N11 Zn1 O1 62.7(4) . .
C51 N11 Zn1 O1 -110.9(3) . .
C50 N11 Zn1 O6 -174.7(4) . .
C51 N11 Zn1 O6 11.7(3) . .
C3 N1 Zn1 N11 -24.3(4) . .
C1 N1 Zn1 N11 162.3(3) . .
C3 N1 Zn1 O1 -129.1(4) . .
C1 N1 Zn1 O1 57.5(3) . .
C3 N1 Zn1 O6 85.5(4) . .
C1 N1 Zn1 O6 -87.9(3) . .
C73 O1 Zn1 N11 154.5(3) . .
C73 O1 Zn1 N1 -88.2(3) . .
C73 O1 Zn1 O6 58.7(3) . .
C57 O6 Zn1 N11 -147.6(4) . .
C57 O6 Zn1 N1 91.4(4) . .
C57 O6 Zn1 O1 -47.7(4) . .
C12 N4 Zn2 N9 33.5(4) . .
C14 N4 Zn2 N9 -147.1(3) . .
C12 N4 Zn2 O13 -61.8(4) . .
C14 N4 Zn2 O13 117.6(3) . .
C12 N4 Zn2 O10 131.0(4) . .
C14 N4 Zn2 O10 -49.6(3) . .
C12 N4 Zn2 C81 -85.1(4) . .
C14 N4 Zn2 C81 94.3(3) . .
C29 N9 Zn2 N4 40.1(4) . .
C30 N9 Zn2 N4 -131.5(3) . .
C29 N9 Zn2 O13 139.4(4) . .
C30 N9 Zn2 O13 -32.3(3) . .
C29 N9 Zn2 O10 -58.8(4) . .
C30 N9 Zn2 O10 129.6(3) . .
C29 N9 Zn2 C81 165.2(4) . .
C30 N9 Zn2 C81 -6.5(4) . .
C81 O13 Zn2 N4 -130.1(3) . .
C81 O13 Zn2 N9 115.4(3) . .
C81 O13 Zn2 O10 7.4(5) . .
C65 O10 Zn2 N4 90.5(3) . .
C65 O10 Zn2 N9 -154.7(3) . .
C65 O10 Zn2 O13 -47.1(4) . .
C65 O10 Zn2 C81 -42.4(3) . .
O14 C81 Zn2 N4 -131.1(3) . .
O13 C81 Zn2 N4 56.6(3) . .
C82 C81 Zn2 N4 15.0(11) . .
O14 C81 Zn2 N9 104.3(3) . .
O13 C81 Zn2 N9 -68.0(3) . .
C82 C81 Zn2 N9 -109.5(10) . .
O14 C81 Zn2 O13 172.3(4) . .
C82 C81 Zn2 O13 -41.5(9) . .
O14 C81 Zn2 O10 -4.4(3) . .
O13 C81 Zn2 O10 -176.7(2) . .
C82 C81 Zn2 O10 141.7(10) . .
C36 N13 Zn3 N5 30.5(4) . .
C37 N13 Zn3 N5 -160.4(3) . .
C36 N13 Zn3 O12 156.5(4) . .
C37 N13 Zn3 O12 -34.3(3) . .
C36 N13 Zn3 O15 -83.3(4) . 1_455
C37 N13 Zn3 O15 85.9(4) . 1_455
C36 N13 Zn3 O16 -66.7(4) . 1_455
C37 N13 Zn3 O16 102.4(3) . 1_455
C15 N5 Zn3 N13 39.3(4) . .
C16 N5 Zn3 N13 -146.9(3) . .
C15 N5 Zn3 O12 -67.3(4) . .
C16 N5 Zn3 O12 106.5(3) . .
C15 N5 Zn3 O15 -179.7(4) . 1_455
C16 N5 Zn3 O15 -5.9(3) . 1_455
C15 N5 Zn3 O16 126.9(4) . 1_455
C16 N5 Zn3 O16 -59.3(3) . 1_455
C72 O12 Zn3 N13 120.4(3) . .
C72 O12 Zn3 N5 -121.3(3) . .
C72 O12 Zn3 O15 -20.5(4) . 1_455
C72 O12 Zn3 O16 38.0(4) . 1_455
C39 N15 Zn4 O4 -159.8(4) . 1_455
C40 N15 Zn4 O4 26.1(3) . 1_455
C39 N15 Zn4 N7 -38.9(4) . .
C40 N15 Zn4 N7 147.0(3) . .
C39 N15 Zn4 O8 72.8(4) . .
C40 N15 Zn4 O8 -101.3(3) . .
C26 N7 Zn4 O4 77.6(4) . 1_455
C28 N7 Zn4 O4 -102.0(3) . 1_455
C26 N7 Zn4 N15 -38.1(4) . .
C28 N7 Zn4 N15 142.4(3) . .
C26 N7 Zn4 O8 -171.0(4) . .
C28 N7 Zn4 O8 9.5(4) . .
C64 O8 Zn4 O4 -146.0(3) . 1_455
C64 O8 Zn4 N15 -21.1(3) . .
C64 O8 Zn4 N7 100.1(3) . .
