#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:56:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179944 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/39/7023921.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_7023921
loop_
_publ_author_name
'Zhou, Li'
'Wang, Chenggang'
'Zheng, Xiaofang'
'Tian, Zhengfang'
'Wen, Lili'
'Qu, Hua'
'Li, Dongfeng'
_publ_section_title
;
 New metal-organic frameworks based on 2,5-thiophenedicarboxylate and
 pyridine- or imidazole-based spacers: syntheses, topological structures,
 and properties.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16375
_journal_page_last               16386
_journal_paper_doi               10.1039/c3dt51905h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C32 H36 N8 O10 S2 Zn2'
_chemical_formula_weight         887.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.9110(10)
_cell_angle_beta                 91.0620(10)
_cell_angle_gamma                110.1020(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4224(7)
_cell_length_b                   12.2481(9)
_cell_length_c                   18.7629(14)
_cell_measurement_reflns_used    9286
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      2.3
_cell_volume                     1903.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX CCD'
_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  0.0159
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13358
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0310
_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)+(0.0959P)²+0.4583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                5954
_reflns_number_total             6617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51905h.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7023921
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.55833(3) -0.15292(3) 0.632251(16) 0.02780(13) Uani 1 1 d .
Zn2 Zn 1.49800(3) 0.68615(3) 0.854549(16) 0.02610(12) Uani 1 1 d .
C1 C 0.3018(3) -0.2051(3) 0.69612(16) 0.0388(7) Uani 1 1 d .
C2 C 0.1589(3) -0.1917(3) 0.72435(15) 0.0316(6) Uani 1 1 d .
C3 C 0.1021(3) -0.1027(3) 0.73011(19) 0.0447(7) Uani 1 1 d .
H3 H 0.1515 -0.0328 0.7175 0.054 Uiso 1 1 calc R
C4 C -0.0406(3) -0.1263(3) 0.75726(19) 0.0431(7) Uani 1 1 d .
H4 H -0.0945 -0.0735 0.7649 0.052 Uiso 1 1 calc R
C5 C -0.0898(3) -0.2346(3) 0.77081(15) 0.0305(6) Uani 1 1 d .
C6 C -0.2280(3) -0.2897(3) 0.80289(15) 0.0314(6) Uani 1 1 d .
C7 C 0.3183(4) -0.1930(3) 0.50302(18) 0.0413(7) Uani 1 1 d .
H7 H 0.2389 -0.2080 0.5316 0.050 Uiso 1 1 calc R
C8 C 0.3019(4) -0.2004(3) 0.42969(19) 0.0475(8) Uani 1 1 d .
H8 H 0.2111 -0.2215 0.3989 0.057 Uiso 1 1 calc R
C9 C 0.5420(4) -0.1467(3) 0.47117(16) 0.0389(7) Uani 1 1 d .
H9 H 0.6472 -0.1235 0.4727 0.047 Uiso 1 1 calc R
C10 C 0.4905(5) -0.1565(3) 0.33808(17) 0.0511(9) Uani 1 1 d .
H10A H 0.6009 -0.1181 0.3444 0.061 Uiso 1 1 calc R
H10B H 0.4483 -0.1010 0.3268 0.061 Uiso 1 1 calc R
C11 C 0.4386(4) -0.2775(3) 0.27125(17) 0.0416(7) Uani 1 1 d .
H11A H 0.3279 -0.3125 0.2607 0.050 Uiso 1 1 calc R
H11B H 0.4732 -0.3363 0.2833 0.050 Uiso 1 1 calc R
C12 C 0.9521(4) -0.4746(3) 0.52955(19) 0.0517(9) Uani 1 1 d .
H12A H 0.9336 -0.5190 0.5650 0.062 Uiso 1 1 calc R
H12B H 1.0090 -0.3874 0.5583 0.062 Uiso 1 1 calc R
C13 C 0.8043(4) -0.4890(4) 0.4916(2) 0.0528(9) Uani 1 1 d .
H13A H 0.8232 -0.4489 0.4540 0.063 Uiso 1 1 calc R
H13B H 0.7455 -0.5766 0.4651 0.063 Uiso 1 1 calc R
C14 C 0.6243(4) -0.4875(3) 0.59135(19) 0.0431(7) Uani 1 1 d .
H14 H 0.6093 -0.5641 0.5955 0.052 Uiso 1 1 calc R
C15 C 0.5619(3) -0.4061(3) 0.62899(17) 0.0355(6) Uani 1 1 d .
H15 H 0.4944 -0.4175 0.6638 0.043 Uiso 1 1 calc R
C16 C 0.7068(4) -0.3248(3) 0.55818(18) 0.0414(7) Uani 1 1 d .
H16 H 0.7601 -0.2693 0.5351 0.050 Uiso 1 1 calc R
C17 C 0.8455(3) 0.0149(3) 0.63092(17) 0.0345(6) Uani 1 1 d .
C18 C 0.9783(3) 0.1354(2) 0.65942(15) 0.0318(6) Uani 1 1 d .
C19 C 1.0899(3) 0.1766(3) 0.61784(17) 0.0391(7) Uani 1 1 d .
H19 H 1.0953 0.1302 0.5684 0.047 Uiso 1 1 calc R
C20 C 1.1957(3) 0.2979(3) 0.65908(17) 0.0394(7) Uani 1 1 d .
H20 H 1.2780 0.3401 0.6394 0.047 Uiso 1 1 calc R
C21 C 1.1644(3) 0.3461(3) 0.73047(16) 0.0306(6) Uani 1 1 d .
C22 C 1.2533(3) 0.4685(2) 0.78997(16) 0.0315(6) Uani 1 1 d .
C23 C 1.3013(3) 0.8211(3) 0.93337(17) 0.0355(6) Uani 1 1 d .
H23 H 1.2480 0.7561 0.9495 0.043 Uiso 1 1 calc R
C24 C 1.4558(3) 0.9303(3) 0.87744(17) 0.0362(6) Uani 1 1 d .
H24 H 1.5294 0.9547 0.8476 0.043 Uiso 1 1 calc R
C25 C 1.3812(4) 1.0004(3) 0.91860(19) 0.0401(7) Uani 1 1 d .
H25 H 1.3936 1.0808 0.9224 0.048 Uiso 1 1 calc R
C26 C 1.1836(3) 0.9673(3) 1.00890(17) 0.0426(7) Uani 1 1 d .
H26A H 1.2428 1.0475 1.0471 0.051 Uiso 1 1 calc R
H26B H 1.1480 0.9078 1.0346 0.051 Uiso 1 1 calc R
C27 C 1.0470(3) 0.9765(3) 0.97076(16) 0.0373(7) Uani 1 1 d .
H27A H 1.0819 1.0325 0.9427 0.045 Uiso 1 1 calc R
H27B H 0.9838 0.8953 0.9348 0.045 Uiso 1 1 calc R
C28 C 1.5041(4) 0.7460(3) 1.20166(18) 0.0500(8) Uani 1 1 d .
H28A H 1.4692 0.8051 1.1902 0.060 Uiso 1 1 calc R
H28B H 1.6147 0.7823 1.2130 0.060 Uiso 1 1 calc R
C29 C 1.4574(4) 0.6292(3) 1.13352(16) 0.0404(7) Uani 1 1 d .
H29A H 1.4866 0.5683 1.1462 0.049 Uiso 1 1 calc R
H29B H 1.3471 0.5957 1.1204 0.049 Uiso 1 1 calc R
C30 C 1.6792(4) 0.6768(3) 1.05819(17) 0.0420(7) Uani 1 1 d .
H30 H 1.7578 0.6860 1.0930 0.050 Uiso 1 1 calc R
C31 C 1.4553(3) 0.6451(3) 1.00396(16) 0.0329(6) Uani 1 1 d .
H31 H 1.3512 0.6285 0.9955 0.039 Uiso 1 1 calc R
C32 C 1.6917(3) 0.6880(3) 0.99003(16) 0.0363(6) Uani 1 1 d .
H32 H 1.7820 0.7067 0.9693 0.044 Uiso 1 1 calc R
N1 N 0.4692(3) -0.1603(2) 0.52905(13) 0.0355(5) Uani 1 1 d .
N2 N 0.4453(3) -0.1706(2) 0.40998(14) 0.0411(6) Uani 1 1 d .
N3 N 0.6131(3) -0.3039(2) 0.60798(13) 0.0323(5) Uani 1 1 d .
N4 N 0.7147(3) -0.4355(2) 0.54548(15) 0.0409(6) Uani 1 1 d .
N5 N 1.4049(3) 0.8174(2) 0.88707(13) 0.0315(5) Uani 1 1 d .
N6 N 1.2830(3) 0.9287(2) 0.95392(13) 0.0341(5) Uani 1 1 d .
N7 N 1.5505(3) 0.6678(2) 0.95494(12) 0.0308(5) Uani 1 1 d .
N8 N 1.5276(3) 0.6491(2) 1.06707(13) 0.0341(5) Uani 1 1 d .
O1 O 0.4003(2) -0.1102(2) 0.68902(13) 0.0482(6) Uani 1 1 d .
O2 O 0.3148(3) -0.3051(3) 0.6799(2) 0.0830(10) Uani 1 1 d .
O3 O -0.3177(2) -0.23070(19) 0.81629(11) 0.0367(5) Uani 1 1 d .
O4 O -0.2469(2) -0.3860(2) 0.81640(13) 0.0449(5) Uani 1 1 d .
O5 O 0.7436(2) 0.00091(18) 0.67576(12) 0.0377(5) Uani 1 1 d .
O6 O 0.8410(3) -0.06060(19) 0.56819(12) 0.0472(5) Uani 1 1 d .
O7 O 1.3818(2) 0.52741(17) 0.77474(11) 0.0357(4) Uani 1 1 d .
O8 O 1.2026(2) 0.5037(2) 0.85074(12) 0.0450(5) Uani 1 1 d .
O9 O 0.9128(5) 0.3305(4) 0.9569(2) 0.0910(13) Uani 0.79 1 d PG
H9B H 0.9197 0.3842 0.9387 0.136 Uiso 0.79 1 d PR
H9A H 0.9569 0.3698 1.0007 0.136 Uiso 0.79 1 d PR
O10 O 0.9362(3) 0.5311(3) 0.89044(16) 0.0733(8) Uani 1 1 d G
H10C H 0.8939 0.5688 0.8745 0.110 Uiso 1 1 d R
H10D H 1.0013 0.5126 0.8663 0.110 Uiso 1 1 d R
O11 O 0.7318(19) 0.1210(14) 0.8441(8) 0.093(6) Uani 0.21 1 d PG
H11D H 0.7352 0.0890 0.7988 0.139 Uiso 0.21 1 d PR
H11C H 0.7961 0.1901 0.8675 0.139 Uiso 0.21 1 d PR
S1 S 0.03794(8) -0.30849(7) 0.75037(4) 0.03753(19) Uani 1 1 d .
S2 S 1.00249(8) 0.24453(7) 0.74807(4) 0.03549(19) 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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Zn1 O5 103.23(9) . .
O1 Zn1 N3 130.74(10) . .
O5 Zn1 N3 110.67(9) . .
O1 Zn1 N1 96.13(10) . .
O5 Zn1 N1 109.06(9) . .
N3 Zn1 N1 104.98(10) . .
O7 Zn2 O3 108.00(8) . 1_765
O7 Zn2 N5 118.93(9) . .
O3 Zn2 N5 102.15(9) 1_765 .
O7 Zn2 N7 112.90(9) . .
O3 Zn2 N7 111.78(9) 1_765 .
N5 Zn2 N7 102.60(9) . .
O2 C1 O1 124.2(3) . .
O2 C1 C2 119.0(3) . .
O1 C1 C2 116.7(3) . .
C3 C2 C1 130.3(3) . .
C3 C2 S1 111.6(2) . .
C1 C2 S1 118.0(2) . .
C2 C3 C4 113.1(3) . .
C2 C3 H3 123.5 . .
C4 C3 H3 123.5 . .
C5 C4 C3 112.4(3) . .
C5 C4 H4 123.8 . .
C3 C4 H4 123.8 . .
C4 C5 C6 129.4(3) . .
C4 C5 S1 111.4(2) . .
C6 C5 S1 119.1(2) . .
O4 C6 O3 124.6(3) . .
O4 C6 C5 119.5(3) . .
O3 C6 C5 115.9(3) . .
C8 C7 N1 110.0(3) . .
C8 C7 H7 125.0 . .
N1 C7 H7 125.0 . .
C7 C8 N2 106.1(3) . .
C7 C8 H8 126.9 . .
N2 C8 H8 126.9 . .
N1 C9 N2 111.6(3) . .
N1 C9 H9 124.2 . .
N2 C9 H9 124.2 . .
N2 C10 C11 113.8(3) . .
N2 C10 H10A 108.8 . .
C11 C10 H10A 108.8 . .
N2 C10 H10B 108.8 . .
C11 C10 H10B 108.8 . .
H10A C10 H10B 107.7 . .
C10 C11 C28 109.4(3) . 1_444
C10 C11 H11A 109.8 . .
C28 C11 H11A 109.8 1_444 .
C10 C11 H11B 109.8 . .
C28 C11 H11B 109.8 1_444 .
H11A C11 H11B 108.2 . .
C13 C12 C12 111.0(4) . 2_746
C13 C12 H12A 109.4 . .
C12 C12 H12A 109.4 2_746 .
C13 C12 H12B 109.4 . .
C12 C12 H12B 109.4 2_746 .
H12A C12 H12B 108.0 . .
N4 C13 C12 112.4(3) . .
N4 C13 H13A 109.1 . .
C12 C13 H13A 109.1 . .
N4 C13 H13B 109.1 . .
C12 C13 H13B 109.1 . .
H13A C13 H13B 107.9 . .
C15 C14 N4 106.6(3) . .
C15 C14 H14 126.7 . .
N4 C14 H14 126.7 . .
C14 C15 N3 109.2(3) . .
C14 C15 H15 125.4 . .
N3 C15 H15 125.4 . .
N3 C16 N4 110.9(3) . .
N3 C16 H16 124.5 . .
N4 C16 H16 124.5 . .
O6 C17 O5 126.0(3) . .
O6 C17 C18 118.6(3) . .
O5 C17 C18 115.4(2) . .
C19 C18 C17 125.3(3) . .
C19 C18 S2 111.7(2) . .
C17 C18 S2 122.9(2) . .
C18 C19 C20 112.1(3) . .
C18 C19 H19 124.0 . .
C20 C19 H19 124.0 . .
C21 C20 C19 113.0(3) . .
C21 C20 H20 123.5 . .
C19 C20 H20 123.5 . .
C20 C21 C22 127.6(3) . .
C20 C21 S2 111.5(2) . .
C22 C21 S2 120.9(2) . .
O8 C22 O7 125.0(2) . .
O8 C22 C21 119.8(3) . .
O7 C22 C21 115.2(2) . .
N5 C23 N6 111.6(3) . .
N5 C23 H23 124.2 . .
N6 C23 H23 124.2 . .
C25 C24 N5 108.8(3) . .
C25 C24 H24 125.6 . .
N5 C24 H24 125.6 . .
C24 C25 N6 106.3(3) . .
C24 C25 H25 126.8 . .
N6 C25 H25 126.8 . .
N6 C26 C27 112.3(2) . .
N6 C26 H26A 109.2 . .
C27 C26 H26A 109.2 . .
N6 C26 H26B 109.2 . .
C27 C26 H26B 109.2 . .
H26A C26 H26B 107.9 . .
C27 C27 C26 110.8(3) 2_777 .
C27 C27 H27A 109.5 2_777 .
C26 C27 H27A 109.5 . .
C27 C27 H27B 109.5 2_777 .
C26 C27 H27B 109.5 . .
H27A C27 H27B 108.1 . .
C29 C28 C11 112.0(3) . 1_666
C29 C28 H28A 109.2 . .
C11 C28 H28A 109.2 1_666 .
C29 C28 H28B 109.2 . .
C11 C28 H28B 109.2 1_666 .
H28A C28 H28B 107.9 . .
N8 C29 C28 112.5(3) . .
N8 C29 H29A 109.1 . .
C28 C29 H29A 109.1 . .
N8 C29 H29B 109.1 . .
C28 C29 H29B 109.1 . .
H29A C29 H29B 107.8 . .
C32 C30 N8 106.7(3) . .
C32 C30 H30 126.6 . .
N8 C30 H30 126.6 . .
N7 C31 N8 111.4(3) . .
N7 C31 H31 124.3 . .
N8 C31 H31 124.3 . .
C30 C32 N7 109.7(3) . .
C30 C32 H32 125.1 . .
N7 C32 H32 125.1 . .
C9 N1 C7 105.2(3) . .
C9 N1 Zn1 127.7(2) . .
C7 N1 Zn1 126.8(2) . .
C9 N2 C8 107.2(3) . .
C9 N2 C10 125.1(3) . .
C8 N2 C10 127.6(3) . .
C16 N3 C15 106.0(2) . .
C16 N3 Zn1 121.4(2) . .
C15 N3 Zn1 132.38(19) . .
C16 N4 C14 107.2(3) . .
C16 N4 C13 124.9(3) . .
C14 N4 C13 127.9(3) . .
C23 N5 C24 106.1(2) . .
C23 N5 Zn2 126.2(2) . .
C24 N5 Zn2 126.69(19) . .
C23 N6 C25 107.2(2) . .
C23 N6 C26 125.9(3) . .
C25 N6 C26 126.8(3) . .
C31 N7 C32 105.2(2) . .
C31 N7 Zn2 126.04(19) . .
C32 N7 Zn2 128.4(2) . .
C31 N8 C30 106.8(2) . .
C31 N8 C29 126.1(3) . .
C30 N8 C29 127.1(3) . .
C1 O1 Zn1 111.0(2) . .
C6 O3 Zn2 113.17(19) . 1_345
C17 O5 Zn1 114.58(18) . .
C22 O7 Zn2 114.35(17) . .
H9B O9 H9A 103.9 . .
H10C O10 H10D 116.2 . .
H11D O11 H11C 117.9 . .
C2 S1 C5 91.57(14) . .
C18 S2 C21 91.75(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.964(2) .
Zn1 O5 1.9880(19) .
Zn1 N3 2.004(2) .
Zn1 N1 2.059(2) .
Zn2 O7 1.9518(18) .
Zn2 O3 1.9682(19) 1_765
Zn2 N5 2.019(2) .
Zn2 N7 2.040(2) .
C1 O2 1.213(4) .
C1 O1 1.262(4) .
C1 C2 1.497(4) .
C2 C3 1.348(4) .
C2 S1 1.713(3) .
C3 C4 1.416(4) .
C3 H3 0.9300 .
C4 C5 1.356(4) .
C4 H4 0.9300 .
C5 C6 1.484(4) .
C5 S1 1.719(3) .
C6 O4 1.240(4) .
C6 O3 1.269(3) .
C7 C8 1.352(5) .
C7 N1 1.370(4) .
C7 H7 0.9300 .
C8 N2 1.365(4) .
C8 H8 0.9300 .
C9 N1 1.320(4) .
C9 N2 1.339(4) .
C9 H9 0.9300 .
C10 N2 1.468(4) .
C10 C11 1.510(4) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C28 1.523(4) 1_444
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.480(5) .
C12 C12 1.552(6) 2_746
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 N4 1.465(4) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.341(4) .
C14 N4 1.371(4) .
C14 H14 0.9300 .
C15 N3 1.366(4) .
C15 H15 0.9300 .
C16 N3 1.322(4) .
C16 N4 1.328(4) .
C16 H16 0.9300 .
C17 O6 1.228(4) .
C17 O5 1.292(4) .
C17 C18 1.492(4) .
C18 C19 1.374(4) .
C18 S2 1.715(3) .
C19 C20 1.417(4) .
C19 H19 0.9300 .
C20 C21 1.361(4) .
C20 H20 0.9300 .
C21 C22 1.487(4) .
C21 S2 1.722(3) .
C22 O8 1.248(4) .
C22 O7 1.270(3) .
C23 N5 1.321(4) .
C23 N6 1.321(4) .
C23 H23 0.9300 .
C24 C25 1.353(4) .
C24 N5 1.373(4) .
C24 H24 0.9300 .
C25 N6 1.381(4) .
C25 H25 0.9300 .
C26 N6 1.480(3) .
C26 C27 1.516(4) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C27 1.516(5) 2_777
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.496(4) .
C28 C11 1.523(4) 1_666
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 N8 1.472(4) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C32 1.333(4) .
C30 N8 1.377(4) .
C30 H30 0.9300 .
C31 N7 1.324(4) .
C31 N8 1.333(4) .
C31 H31 0.9300 .
C32 N7 1.378(4) .
C32 H32 0.9300 .
O3 Zn2 1.9682(19) 1_345
O9 H9B 0.8200 .
O9 H9A 0.8199 .
O10 H10C 0.8201 .
O10 H10D 0.8199 .
O11 H11D 0.8200 .
O11 H11C 0.8200 .
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
O9 H9A O10 0.82 2.03 2.854(5) 179.1 2_767
O9 H9B O10 0.82 2.22 3.045(5) 179.2 .
O10 H10C O4 0.82 2.02 2.823(4) 164.2 1_665
O10 H10D O8 0.82 1.96 2.730(3) 156.5 .
C9 H9 O6 0.93 2.27 2.981(4) 132.8 .
C10 H10B O5 0.97 2.52 3.428(4) 156.5 2_656
C13 H13B O2 0.97 2.58 3.261(5) 127.5 2_646
C15 H15 O7 0.93 2.53 3.418(4) 159.5 1_445
C16 H16 O6 0.93 2.26 2.981(4) 133.8 .
C19 H19 O6 0.93 2.58 3.483(4) 164.3 2_756
C23 H23 O9 0.93 2.59 3.437(5) 151.7 2_767
C29 H29B O10 0.97 2.55 3.489(4) 162.8 2_767
