#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:09:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179654 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/07/4510764.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_4510764
loop_
_publ_author_name
'Shi, Zhi-Qiang'
'Li, Yi-Zhi'
'Guo, Zi-Jian'
'Zheng, He-Gen'
_publ_section_title
;
 Six New 2D or 3D Metal--Organic Frameworks Based on
 Bithiophene-Containing Ligand and Dicarboxylates: Syntheses, Structures,
 and Properties
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3078
_journal_paper_doi               10.1021/cg400490y
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C46 H28 N2 O12 S4 Zn2'
_chemical_formula_sum            'C46 H28 N2 O12 S4 Zn2'
_chemical_formula_weight         1059.68
_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                 115.59
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7472(12)
_cell_length_b                   21.8339(19)
_cell_length_c                   15.9121(14)
_cell_measurement_reflns_used    5210
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.34
_cell_volume                     4307.6(7)
_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  0.1136
_diffrn_reflns_av_sigmaI/netI    0.0953
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24017
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_T_max  0.7897
_exptl_absorpt_correction_T_min  0.6829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.273
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0616
_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)+(0.1200P)²+0.1000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1789
_refine_ls_wR_factor_ref         0.2193
_reflns_number_gt                5177
_reflns_number_total             7574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400490y_si_002.cif
_cod_data_source_block           5
_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/retrospective/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 
;
_cod_original_cell_volume        4307.5(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4510764
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 0.3045(5) -0.1354(3) 0.6179(5) 0.0178(15) Uani 1 1 d .
C2 C 0.3673(5) -0.1330(3) 0.5594(5) 0.0159(15) Uani 1 1 d .
C3 C 0.3683(5) -0.1833(3) 0.5048(5) 0.0166(15) Uani 1 1 d .
H3 H 0.3293 -0.2184 0.5034 0.020 Uiso 1 1 calc R
C4 C 0.4278(5) -0.1805(3) 0.4528(5) 0.0192(15) Uani 1 1 d .
H4 H 0.4276 -0.2131 0.4151 0.023 Uiso 1 1 calc R
C5 C 0.4878(5) -0.1277(3) 0.4585(5) 0.0169(15) Uani 1 1 d .
C6 C 0.4919(6) -0.0789(3) 0.5166(5) 0.0213(16) Uani 1 1 d .
H6 H 0.5357 -0.0451 0.5224 0.026 Uiso 1 1 calc R
C7 C 0.4292(6) -0.0818(3) 0.5652(5) 0.0205(16) Uani 1 1 d .
H7 H 0.4288 -0.0489 0.6023 0.025 Uiso 1 1 calc R
C8 C 0.6910(5) -0.1147(3) 0.4567(5) 0.0183(15) Uani 1 1 d .
C9 C 0.7417(5) -0.1670(3) 0.5085(5) 0.0161(15) Uani 1 1 d .
H9 H 0.7011 -0.2007 0.5099 0.019 Uiso 1 1 calc R
C10 C 0.8518(6) -0.1676(3) 0.5570(5) 0.0207(16) Uani 1 1 d .
H10 H 0.8863 -0.2028 0.5889 0.025 Uiso 1 1 calc R
C11 C 0.9140(5) -0.1152(3) 0.5592(5) 0.0155(14) Uani 1 1 d .
C12 C 0.8609(5) -0.0629(3) 0.5111(5) 0.0198(16) Uani 1 1 d .
H12 H 0.9005 -0.0276 0.5153 0.024 Uiso 1 1 calc R
C13 C 0.7495(5) -0.0624(3) 0.4567(5) 0.0168(15) Uani 1 1 d .
H13 H 0.7152 -0.0282 0.4215 0.020 Uiso 1 1 calc R
C14 C 1.0349(5) -0.1153(3) 0.6229(5) 0.0196(16) Uani 1 1 d .
C15 C 0.1579(5) -0.1328(3) 0.8664(4) 0.0153(14) Uani 1 1 d .
C16 C 0.0997(5) -0.1346(3) 0.9262(5) 0.0164(15) Uani 1 1 d .
C17 C 0.0851(5) -0.1887(3) 0.9657(5) 0.0173(15) Uani 1 1 d .
H17 H 0.1151 -0.2250 0.9572 0.021 Uiso 1 1 calc R
C18 C 0.0256(5) -0.1887(3) 1.0180(5) 0.0193(15) Uani 1 1 d .
H18 H 0.0157 -0.2248 1.0444 0.023 Uiso 1 1 calc R
C19 C -0.0182(5) -0.1347(3) 1.0302(5) 0.0139(14) Uani 1 1 d .
C20 C -0.0046(6) -0.0802(3) 0.9904(6) 0.0257(18) Uani 1 1 d .
H20 H -0.0372 -0.0443 0.9969 0.031 Uiso 1 1 calc R
C21 C 0.0564(6) -0.0798(3) 0.9420(5) 0.0228(17) Uani 1 1 d .
H21 H 0.0695 -0.0431 0.9192 0.027 Uiso 1 1 calc R
C22 C -0.2306(5) -0.1262(3) 1.0206(5) 0.0160(15) Uani 1 1 d .
C23 C -0.2798(6) -0.1775(3) 0.9664(5) 0.0193(16) Uani 1 1 d .
H23 H -0.2388 -0.2104 0.9630 0.023 Uiso 1 1 calc R
C24 C -0.3894(5) -0.1781(3) 0.9185(5) 0.0180(15) Uani 1 1 d .
H24 H -0.4242 -0.2134 0.8872 0.022 Uiso 1 1 calc R
C25 C -0.4497(5) -0.1259(3) 0.9162(4) 0.0144(14) Uani 1 1 d .
C26 C -0.3981(5) -0.0749(3) 0.9642(5) 0.0239(17) Uani 1 1 d .
H26 H -0.4380 -0.0398 0.9605 0.029 Uiso 1 1 calc R
C27 C -0.2874(5) -0.0741(3) 1.0186(5) 0.0173(15) Uani 1 1 d .
H27 H -0.2529 -0.0395 1.0525 0.021 Uiso 1 1 calc R
C28 C -0.5706(6) -0.1266(3) 0.8584(6) 0.0228(17) Uani 1 1 d .
C29 C 0.3455(6) 0.0593(3) 0.7912(5) 0.0177(15) Uani 1 1 d .
H29 H 0.4051 0.0336 0.8159 0.021 Uiso 1 1 calc R
C30 C 0.3636(6) 0.1214(3) 0.7991(5) 0.0189(15) Uani 1 1 d .
H30 H 0.4332 0.1367 0.8310 0.023 Uiso 1 1 calc R
C31 C 0.2762(6) 0.1609(3) 0.7587(5) 0.0207(16) Uani 1 1 d .
C32 C 0.1731(6) 0.1345(3) 0.7124(5) 0.0214(16) Uani 1 1 d .
H32 H 0.1124 0.1592 0.6834 0.026 Uiso 1 1 calc R
C33 C 0.1633(6) 0.0711(3) 0.7108(5) 0.0177(15) Uani 1 1 d .
H33 H 0.0948 0.0540 0.6810 0.021 Uiso 1 1 calc R
C34 C 0.2921(6) 0.2278(3) 0.7624(5) 0.0181(15) Uani 1 1 d .
C35 C 0.3862(6) 0.2586(3) 0.7840(5) 0.0240(17) Uani 1 1 d .
H35 H 0.4520 0.2394 0.7987 0.029 Uiso 1 1 calc R
C36 C 0.3726(6) 0.3226(3) 0.7814(5) 0.0239(17) Uani 1 1 d .
H36 H 0.4294 0.3499 0.7954 0.029 Uiso 1 1 calc R
C37 C 0.2711(6) 0.3408(3) 0.7571(5) 0.0177(15) Uani 1 1 d .
C38 C 0.2293(6) 0.4029(3) 0.7547(4) 0.0184(15) Uani 1 1 d .
C39 C 0.1362(6) 0.4203(3) 0.7596(5) 0.0222(16) Uani 1 1 d .
H39 H 0.0858 0.3928 0.7619 0.027 Uiso 1 1 calc R
C40 C 0.1253(6) 0.4838(3) 0.7609(5) 0.0241(17) Uani 1 1 d .
H40 H 0.0680 0.5029 0.7667 0.029 Uiso 1 1 calc R
C41 C 0.2060(6) 0.5154(3) 0.7528(5) 0.0190(15) Uani 1 1 d .
C42 C 0.2153(5) 0.5816(3) 0.7495(4) 0.0168(15) Uani 1 1 d .
C43 C 0.1650(6) 0.6200(3) 0.7879(5) 0.0216(16) Uani 1 1 d .
H43 H 0.1280 0.6032 0.8194 0.026 Uiso 1 1 calc R
C44 C 0.1687(6) 0.6827(3) 0.7802(5) 0.0189(15) Uani 1 1 d .
H44 H 0.1303 0.7066 0.8038 0.023 Uiso 1 1 calc R
C45 C 0.2748(5) 0.6751(3) 0.7027(6) 0.0251(17) Uani 1 1 d .
H45 H 0.3120 0.6936 0.6727 0.030 Uiso 1 1 calc R
C46 C 0.2725(6) 0.6110(3) 0.7074(6) 0.0245(18) Uani 1 1 d .
H46 H 0.3099 0.5877 0.6820 0.029 Uiso 1 1 calc R
N1 N 0.2479(4) 0.0334(3) 0.7502(4) 0.0149(12) Uani 1 1 d .
N2 N 0.2232(4) 0.7106(3) 0.7415(4) 0.0148(12) Uani 1 1 d .
O1 O 0.2978(4) -0.0860(2) 0.6564(4) 0.0250(12) Uani 1 1 d .
O2 O 0.2667(4) -0.1867(2) 0.6260(4) 0.0229(11) Uani 1 1 d .
O3 O 1.0814(4) -0.0646(2) 0.6370(4) 0.0248(12) Uani 1 1 d .
O4 O 1.0758(4) -0.1663(2) 0.6555(3) 0.0169(10) Uani 1 1 d .
O5 O 0.5191(4) -0.0608(2) 0.3382(3) 0.0214(11) Uani 1 1 d .
O6 O 0.5315(4) -0.1742(2) 0.3285(4) 0.0235(11) Uani 1 1 d .
O7 O 0.1635(4) -0.0820(2) 0.8310(4) 0.0273(13) Uani 1 1 d .
O8 O 0.1936(4) -0.1834(2) 0.8511(4) 0.0214(11) Uani 1 1 d .
O9 O -0.6197(4) -0.0763(2) 0.8507(4) 0.0264(12) Uani 1 1 d .
O10 O -0.6138(4) -0.1764(2) 0.8180(3) 0.0201(11) Uani 1 1 d .
O11 O -0.0636(4) -0.0743(2) 1.1503(3) 0.0184(11) Uani 1 1 d .
O12 O -0.0756(4) -0.1891(2) 1.1471(3) 0.0202(11) Uani 1 1 d .
S1 S 0.18635(15) 0.27835(8) 0.73819(14) 0.0232(4) Uani 1 1 d .
S2 S 0.29957(15) 0.46588(8) 0.74498(14) 0.0229(4) Uani 1 1 d .
S3 S 0.55199(13) -0.11917(7) 0.38416(12) 0.0146(4) Uani 1 1 d .
S4 S -0.09152(13) -0.13139(7) 1.09814(12) 0.0147(4) Uani 1 1 d .
Zn1 Zn 0.23145(6) -0.05883(3) 0.74344(5) 0.0133(2) Uani 1 1 d .
Zn2 Zn 0.22870(6) -0.19645(3) 0.73725(5) 0.0134(2) 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
O2 C1 O1 126.0(6) . .
O2 C1 C2 117.4(6) . .
O1 C1 C2 116.6(6) . .
C7 C2 C3 120.2(6) . .
C7 C2 C1 118.9(6) . .
C3 C2 C1 120.8(6) . .
C4 C3 C2 119.9(6) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 118.6(6) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
C6 C5 C4 121.9(6) . .
C6 C5 S3 118.2(5) . .
C4 C5 S3 119.7(5) . .
C7 C6 C5 118.5(6) . .
C7 C6 H6 120.8 . .
C5 C6 H6 120.8 . .
C2 C7 C6 120.8(6) . .
C2 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C13 C8 C9 121.6(6) . .
C13 C8 S3 120.6(5) . .
C9 C8 S3 117.6(5) . .
C10 C9 C8 119.1(6) . .
C10 C9 H9 120.5 . .
C8 C9 H9 120.5 . .
C9 C10 C11 120.9(6) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C12 C11 C10 118.7(6) . .
C12 C11 C14 121.8(6) . .
C10 C11 C14 119.1(6) . .
C11 C12 C13 121.4(6) . .
C11 C12 H12 119.3 . .
C13 C12 H12 119.3 . .
C8 C13 C12 118.2(6) . .
C8 C13 H13 120.9 . .
C12 C13 H13 120.9 . .
O3 C14 O4 127.5(7) . .
O3 C14 C11 116.3(6) . .
O4 C14 C11 116.1(6) . .
O7 C15 O8 124.9(6) . .
O7 C15 C16 117.7(6) . .
O8 C15 C16 117.3(6) . .
C17 C16 C21 119.1(6) . .
C17 C16 C15 122.3(6) . .
C21 C16 C15 118.6(6) . .
C16 C17 C18 120.2(6) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C19 C18 C17 119.3(6) . .
C19 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
C18 C19 C20 120.9(6) . .
C18 C19 S4 121.4(5) . .
C20 C19 S4 117.7(5) . .
C21 C20 C19 119.8(6) . .
C21 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C20 C21 C16 120.5(6) . .
C20 C21 H21 119.7 . .
C16 C21 H21 119.7 . .
C27 C22 C23 122.1(6) . .
C27 C22 S4 120.0(5) . .
C23 C22 S4 117.9(5) . .
C24 C23 C22 118.5(6) . .
C24 C23 H23 120.7 . .
C22 C23 H23 120.7 . .
C23 C24 C25 120.3(7) . .
C23 C24 H24 119.8 . .
C25 C24 H24 119.8 . .
C26 C25 C24 119.4(6) . .
C26 C25 C28 121.3(6) . .
C24 C25 C28 119.3(6) . .
C25 C26 C27 121.6(6) . .
C25 C26 H26 119.2 . .
C27 C26 H26 119.2 . .
C22 C27 C26 117.6(6) . .
C22 C27 H27 121.2 . .
C26 C27 H27 121.2 . .
O9 C28 O10 125.4(7) . .
O9 C28 C25 116.7(6) . .
O10 C28 C25 117.9(6) . .
N1 C29 C30 124.5(7) . .
N1 C29 H29 117.7 . .
C30 C29 H29 117.7 . .
C29 C30 C31 118.9(7) . .
C29 C30 H30 120.6 . .
C31 C30 H30 120.6 . .
C30 C31 C32 117.6(6) . .
C30 C31 C34 120.8(7) . .
C32 C31 C34 121.6(7) . .
C33 C32 C31 118.9(7) . .
C33 C32 H32 120.5 . .
C31 C32 H32 120.5 . .
N1 C33 C32 123.1(7) . .
N1 C33 H33 118.4 . .
C32 C33 H33 118.4 . .
C35 C34 C31 127.4(6) . .
C35 C34 S1 110.8(5) . .
C31 C34 S1 121.8(5) . .
C34 C35 C36 112.5(7) . .
C34 C35 H35 123.8 . .
C36 C35 H35 123.8 . .
C37 C36 C35 114.3(7) . .
C37 C36 H36 122.8 . .
C35 C36 H36 122.8 . .
C36 C37 C38 129.1(6) . .
C36 C37 S1 110.9(5) . .
C38 C37 S1 119.7(5) . .
C39 C38 C37 128.4(7) . .
C39 C38 S2 110.9(6) . .
C37 C38 S2 120.7(5) . .
C38 C39 C40 112.7(7) . .
C38 C39 H39 123.7 . .
C40 C39 H39 123.7 . .
C41 C40 C39 113.9(7) . .
C41 C40 H40 123.1 . .
C39 C40 H40 123.1 . .
C40 C41 C42 126.5(7) . .
C40 C41 S2 110.8(5) . .
C42 C41 S2 122.7(5) . .
C43 C42 C46 115.3(6) . .
C43 C42 C41 121.2(6) . .
C46 C42 C41 123.5(6) . .
C44 C43 C42 121.1(7) . .
C44 C43 H43 119.4 . .
C42 C43 H43 119.4 . .
N2 C44 C43 123.8(7) . .
N2 C44 H44 118.1 . .
C43 C44 H44 118.1 . .
N2 C45 C46 120.9(7) . .
N2 C45 H45 119.5 . .
C46 C45 H45 119.5 . .
C42 C46 C45 121.1(7) . .
C42 C46 H46 119.5 . .
C45 C46 H46 119.5 . .
C29 N1 C33 117.0(6) . .
C29 N1 Zn1 120.9(5) . .
C33 N1 Zn1 122.1(5) . .
C44 N2 C45 117.7(6) . .
C44 N2 Zn2 121.1(4) . 1_565
C45 N2 Zn2 121.2(5) . 1_565
C1 O1 Zn1 136.3(5) . .
C1 O2 Zn2 116.5(4) . .
C14 O3 Zn1 117.5(5) . 1_655
C14 O4 Zn2 134.7(4) . 1_655
C15 O7 Zn1 131.0(4) . .
C15 O8 Zn2 122.5(4) . .
C28 O9 Zn1 122.6(5) . 1_455
C28 O10 Zn2 129.9(4) . 1_455
C34 S1 C37 91.5(3) . .
C41 S2 C38 91.7(3) . .
O5 S3 O6 119.2(3) . .
O5 S3 C8 107.3(3) . .
O6 S3 C8 108.5(3) . .
O5 S3 C5 107.2(3) . .
O6 S3 C5 107.5(3) . .
C8 S3 C5 106.4(3) . .
O12 S4 O11 119.9(3) . .
O12 S4 C19 107.4(3) . .
O11 S4 C19 107.7(3) . .
O12 S4 C22 107.2(3) . .
O11 S4 C22 106.4(3) . .
C19 S4 C22 107.7(3) . .
N1 Zn1 O3 99.0(2) . 1_455
N1 Zn1 O7 106.5(2) . .
O3 Zn1 O7 87.4(2) 1_455 .
N1 Zn1 O1 104.6(2) . .
O3 Zn1 O1 90.4(2) 1_455 .
O7 Zn1 O1 148.8(2) . .
N1 Zn1 O9 95.2(2) . 1_655
O3 Zn1 O9 165.7(2) 1_455 1_655
O7 Zn1 O9 88.4(2) . 1_655
O1 Zn1 O9 86.2(2) . 1_655
O10 Zn2 N2 103.8(2) 1_655 1_545
O10 Zn2 O4 148.72(19) 1_655 1_455
N2 Zn2 O4 107.5(2) 1_545 1_455
O10 Zn2 O2 85.71(19) 1_655 .
N2 Zn2 O2 99.1(2) 1_545 .
O4 Zn2 O2 89.57(19) 1_455 .
O10 Zn2 O8 90.24(19) 1_655 .
N2 Zn2 O8 94.68(19) 1_545 .
O4 Zn2 O8 87.04(18) 1_455 .
O2 Zn2 O8 166.15(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.263(8) .
C1 O1 1.263(8) .
C1 C2 1.520(9) .
C2 C7 1.385(9) .
C2 C3 1.403(9) .
C3 C4 1.395(9) .
C3 H3 0.9300 .
C4 C5 1.397(9) .
C4 H4 0.9300 .
C5 C6 1.396(9) .
C5 S3 1.765(7) .
C6 C7 1.387(9) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C13 1.395(9) .
C8 C9 1.405(9) .
C8 S3 1.757(7) .
C9 C10 1.370(10) .
C9 H9 0.9300 .
C10 C11 1.419(9) .
C10 H10 0.9300 .
C11 C12 1.393(9) .
C11 C14 1.528(9) .
C12 C13 1.397(9) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 O3 1.249(8) .
C14 O4 1.253(8) .
C15 O7 1.261(8) .
C15 O8 1.275(8) .
C15 C16 1.483(9) .
C16 C17 1.393(9) .
C16 C21 1.406(9) .
C17 C18 1.397(9) .
C17 H17 0.9300 .
C18 C19 1.374(9) .
C18 H18 0.9300 .
C19 C20 1.398(9) .
C19 S4 1.770(6) .
C20 C21 1.362(9) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C27 1.373(9) .
C22 C23 1.396(9) .
C22 S4 1.775(7) .
C23 C24 1.363(10) .
C23 H23 0.9300 .
C24 C25 1.402(9) .
C24 H24 0.9300 .
C25 C26 1.363(10) .
C25 C28 1.512(10) .
C26 C27 1.388(10) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 O9 1.268(8) .
C28 O10 1.272(8) .
C29 N1 1.337(9) .
C29 C30 1.374(9) .
C29 H29 0.9300 .
C30 C31 1.391(10) .
C30 H30 0.9300 .
C31 C32 1.408(10) .
C31 C34 1.474(10) .
C32 C33 1.392(10) .
C32 H32 0.9300 .
C33 N1 1.339(9) .
C33 H33 0.9300 .
C34 C35 1.364(10) .
C34 S1 1.731(7) .
C35 C36 1.408(10) .
C35 H35 0.9300 .
C36 C37 1.337(10) .
C36 H36 0.9300 .
C37 C38 1.467(10) .
C37 S1 1.733(7) .
C38 C39 1.368(10) .
C38 S2 1.727(7) .
C39 C40 1.397(10) .
C39 H39 0.9300 .
C40 C41 1.358(10) .
C40 H40 0.9300 .
C41 C42 1.455(10) .
C41 S2 1.725(7) .
C42 C43 1.386(10) .
C42 C46 1.391(10) .
C43 C44 1.378(9) .
C43 H43 0.9300 .
C44 N2 1.306(8) .
C44 H44 0.9300 .
C45 N2 1.366(9) .
C45 C46 1.403(9) .
C45 H45 0.9300 .
C46 H46 0.9300 .
N1 Zn1 2.024(6) .
N2 Zn2 2.034(6) 1_565
O1 Zn1 2.048(5) .
O2 Zn2 2.062(5) .
O3 Zn1 2.030(5) 1_655
O4 Zn2 2.046(4) 1_655
O5 S3 1.441(5) .
O6 S3 1.447(5) .
O7 Zn1 2.047(5) .
O8 Zn2 2.086(5) .
O9 Zn1 2.056(5) 1_455
O10 Zn2 2.031(5) 1_455
O11 S4 1.455(5) .
O12 S4 1.448(5) .
Zn1 O3 2.030(5) 1_455
Zn1 O9 2.056(5) 1_655
Zn2 O10 2.031(5) 1_655
Zn2 N2 2.034(6) 1_545
Zn2 O4 2.045(4) 1_455
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_4
O2 C1 C2 C7 -166.1(6) .
O1 C1 C2 C7 11.8(9) .
O2 C1 C2 C3 9.9(10) .
O1 C1 C2 C3 -172.2(6) .
C7 C2 C3 C4 -3.0(10) .
C1 C2 C3 C4 -179.0(6) .
C2 C3 C4 C5 1.7(10) .
C3 C4 C5 C6 1.8(10) .
C3 C4 C5 S3 -173.0(5) .
C4 C5 C6 C7 -3.9(10) .
S3 C5 C6 C7 171.0(5) .
C3 C2 C7 C6 0.9(11) .
C1 C2 C7 C6 176.9(6) .
C5 C6 C7 C2 2.6(11) .
C13 C8 C9 C10 -2.9(11) .
S3 C8 C9 C10 172.3(5) .
C8 C9 C10 C11 3.2(10) .
C9 C10 C11 C12 0.1(11) .
C9 C10 C11 C14 173.1(6) .
C10 C11 C12 C13 -3.9(10) .
C14 C11 C12 C13 -176.7(6) .
C9 C8 C13 C12 -0.8(10) .
S3 C8 C13 C12 -175.8(5) .
C11 C12 C13 C8 4.3(10) .
C12 C11 C14 O3 7.1(10) .
C10 C11 C14 O3 -165.7(7) .
C12 C11 C14 O4 -173.4(6) .
C10 C11 C14 O4 13.8(10) .
O7 C15 C16 C17 177.4(6) .
O8 C15 C16 C17 0.9(10) .
O7 C15 C16 C21 -1.5(10) .
O8 C15 C16 C21 -178.0(6) .
C21 C16 C17 C18 1.8(10) .
C15 C16 C17 C18 -177.1(6) .
C16 C17 C18 C19 -0.1(10) .
C17 C18 C19 C20 0.5(10) .
C17 C18 C19 S4 -178.4(5) .
C18 C19 C20 C21 -2.7(11) .
S4 C19 C20 C21 176.2(6) .
C19 C20 C21 C16 4.5(12) .
C17 C16 C21 C20 -4.0(11) .
C15 C16 C21 C20 174.9(7) .
C27 C22 C23 C24 -7.7(10) .
S4 C22 C23 C24 169.1(5) .
C22 C23 C24 C25 6.6(10) .
C23 C24 C25 C26 -1.7(10) .
C23 C24 C25 C28 176.8(6) .
C24 C25 C26 C27 -2.6(11) .
C28 C25 C26 C27 179.0(7) .
C23 C22 C27 C26 3.5(10) .
S4 C22 C27 C26 -173.2(5) .
C25 C26 C27 C22 1.7(11) .
C26 C25 C28 O9 5.8(10) .
C24 C25 C28 O9 -172.6(7) .
C26 C25 C28 O10 -177.6(7) .
C24 C25 C28 O10 4.0(10) .
N1 C29 C30 C31 -3.1(11) .
C29 C30 C31 C32 0.7(10) .
C29 C30 C31 C34 -177.7(6) .
C30 C31 C32 C33 1.2(10) .
C34 C31 C32 C33 179.6(6) .
C31 C32 C33 N1 -1.0(11) .
C30 C31 C34 C35 15.6(11) .
C32 C31 C34 C35 -162.7(7) .
C30 C31 C34 S1 -164.5(5) .
C32 C31 C34 S1 17.2(10) .
C31 C34 C35 C36 -179.7(7) .
S1 C34 C35 C36 0.4(8) .
C34 C35 C36 C37 -1.1(10) .
C35 C36 C37 C38 174.4(7) .
C35 C36 C37 S1 1.3(8) .
C36 C37 C38 C39 -156.7(8) .
S1 C37 C38 C39 16.0(10) .
C36 C37 C38 S2 23.1(10) .
S1 C37 C38 S2 -164.2(4) .
C37 C38 C39 C40 176.4(7) .
S2 C38 C39 C40 -3.4(8) .
C38 C39 C40 C41 2.8(10) .
C39 C40 C41 C42 178.4(7) .
C39 C40 C41 S2 -0.8(9) .
C40 C41 C42 C43 24.2(11) .
S2 C41 C42 C43 -156.6(6) .
C40 C41 C42 C46 -154.8(8) .
S2 C41 C42 C46 24.4(10) .
C46 C42 C43 C44 2.8(10) .
C41 C42 C43 C44 -176.3(7) .
C42 C43 C44 N2 -3.7(12) .
C43 C42 C46 C45 -1.9(10) .
C41 C42 C46 C45 177.1(7) .
N2 C45 C46 C42 1.8(11) .
C30 C29 N1 C33 3.3(10) .
C30 C29 N1 Zn1 -179.6(5) .
C32 C33 N1 C29 -1.2(10) .
C32 C33 N1 Zn1 -178.2(5) .
C43 C44 N2 C45 3.3(10) .
C43 C44 N2 Zn2 -177.8(6) 1_565
C46 C45 N2 C44 -2.3(10) .
C46 C45 N2 Zn2 178.7(5) 1_565
O2 C1 O1 Zn1 -0.4(12) .
C2 C1 O1 Zn1 -178.1(5) .
O1 C1 O2 Zn2 -17.9(9) .
C2 C1 O2 Zn2 159.8(4) .
O4 C14 O3 Zn1 -13.6(10) 1_655
C11 C14 O3 Zn1 165.8(4) 1_655
O3 C14 O4 Zn2 -3.8(12) 1_655
C11 C14 O4 Zn2 176.7(4) 1_655
O8 C15 O7 Zn1 -2.2(11) .
C16 C15 O7 Zn1 -178.5(5) .
O7 C15 O8 Zn2 -17.7(9) .
C16 C15 O8 Zn2 158.5(4) .
O10 C28 O9 Zn1 -18.2(10) 1_455
C25 C28 O9 Zn1 158.2(5) 1_455
O9 C28 O10 Zn2 -4.8(11) 1_455
C25 C28 O10 Zn2 178.8(4) 1_455
C35 C34 S1 C37 0.2(6) .
C31 C34 S1 C37 -179.7(6) .
C36 C37 S1 C34 -0.8(6) .
C38 C37 S1 C34 -174.7(6) .
C40 C41 S2 C38 -0.9(6) .
C42 C41 S2 C38 179.8(6) .
C39 C38 S2 C41 2.5(5) .
C37 C38 S2 C41 -177.4(6) .
C13 C8 S3 O5 -4.2(7) .
C9 C8 S3 O5 -179.4(5) .
C13 C8 S3 O6 125.8(6) .
C9 C8 S3 O6 -49.4(6) .
C13 C8 S3 C5 -118.8(6) .
C9 C8 S3 C5 66.0(6) .
C6 C5 S3 O5 -47.8(6) .
C4 C5 S3 O5 127.3(6) .
C6 C5 S3 O6 -177.1(5) .
C4 C5 S3 O6 -2.1(7) .
C6 C5 S3 C8 66.8(6) .
C4 C5 S3 C8 -118.1(6) .
C18 C19 S4 O12 10.7(7) .
C20 C19 S4 O12 -168.2(6) .
C18 C19 S4 O11 141.1(6) .
C20 C19 S4 O11 -37.8(6) .
C18 C19 S4 C22 -104.5(6) .
C20 C19 S4 C22 76.6(6) .
C27 C22 S4 O12 130.6(6) .
C23 C22 S4 O12 -46.3(6) .
C27 C22 S4 O11 1.2(6) .
C23 C22 S4 O11 -175.7(5) .
C27 C22 S4 C19 -114.0(6) .
C23 C22 S4 C19 69.1(6) .
C29 N1 Zn1 O3 -159.9(5) 1_455
C33 N1 Zn1 O3 17.0(5) 1_455
C29 N1 Zn1 O7 110.2(5) .
C33 N1 Zn1 O7 -72.9(5) .
C29 N1 Zn1 O1 -67.1(5) .
C33 N1 Zn1 O1 109.8(5) .
C29 N1 Zn1 O9 20.3(5) 1_655
C33 N1 Zn1 O9 -162.8(5) 1_655
C15 O7 Zn1 N1 -162.9(6) .
C15 O7 Zn1 O3 98.5(6) 1_455
C15 O7 Zn1 O1 12.1(8) .
C15 O7 Zn1 O9 -67.9(6) 1_655
C1 O1 Zn1 N1 -172.4(7) .
C1 O1 Zn1 O3 -73.0(7) 1_455
C1 O1 Zn1 O7 12.5(9) .
C1 O1 Zn1 O9 93.1(7) 1_655
C1 O2 Zn2 O10 -58.5(5) 1_655
C1 O2 Zn2 N2 -161.8(5) 1_545
C1 O2 Zn2 O4 90.5(5) 1_455
C1 O2 Zn2 O8 14.8(11) .
C15 O8 Zn2 O10 95.7(5) 1_655
C15 O8 Zn2 N2 -160.5(5) 1_545
C15 O8 Zn2 O4 -53.2(5) 1_455
C15 O8 Zn2 O2 22.8(11) .
