#------------------------------------------------------------------------------
#$Date: 2021-04-14 12:30:53 +0300 (Wed, 14 Apr 2021) $
#$Revision: 264140 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/17/1561745.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_1561745
loop_
_publ_author_name
'Feng, Xun'
'Liu, Jing'
'Li, Jin'
'Ma, Lu-Fang'
'Wang, Li-Ya'
'Ng, Seik-Weng'
'Qin, Guo-Zhan'
_publ_section_title
;
 Series of coordination polymers based on 4-(5-sulfo-quinolin-8-yloxy)
 phthalate and bipyridinyl coligands: Structure diversity and properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              80
_journal_page_last               89
_journal_paper_doi               10.1016/j.jssc.2015.06.018
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'C64 H38 N8 O26 S2 Zn3'
_chemical_formula_weight         1595.25
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 99.854(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.198(3)
_cell_length_b                   10.4281(14)
_cell_length_c                   16.582(2)
_cell_measurement_reflns_used    1764
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.94
_cell_measurement_theta_min      2.32
_cell_volume                     3441.1(8)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0752
_diffrn_reflns_av_sigmaI/netI    0.0885
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17122
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  0.8422
_exptl_absorpt_correction_T_min  0.7639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.764
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         6034
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.0926
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0250P)²+27.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1944
_refine_ls_wR_factor_ref         0.2114
_reflns_number_gt                3603
_reflns_number_total             6034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-230-80.CIF
_cod_data_source_block           Zn
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        3441.0(8)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               1561745
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 1.02132(5) 0.46040(8) 0.17701(6) 0.0358(3) Uani 1 1 d . . .
Zn2 Zn 1.5000 0.0000 0.5000 0.0926(8) Uani 1 2 d S . .
O1 O 0.9614(3) 0.4269(5) 0.2606(3) 0.0391(13) Uani 1 1 d . . .
O1W O 0.9277(3) 0.5032(5) 0.0872(3) 0.0475(15) Uani 1 1 d . . .
O2 O 0.8621(3) 0.3737(6) 0.1891(4) 0.0529(16) Uani 1 1 d . . .
O2W O 1.5481(4) 0.1474(10) 0.4443(7) 0.125(4) Uani 1 1 d . . .
O3 O 0.9472(3) 0.1492(5) 0.3098(3) 0.0415(14) Uani 1 1 d . . .
O3W O 1.4869(5) -0.1108(10) 0.3940(6) 0.129(4) Uani 1 1 d . . .
O4 O 0.9202(3) 0.0633(5) 0.4190(4) 0.0497(15) Uani 1 1 d . . .
O4W O 0.6585(8) 0.3166(18) 0.5002(15) 0.299(11) Uani 1 1 d . . .
O5 O 0.7804(5) 0.5937(8) 0.4508(6) 0.112(3) Uani 1 1 d . . .
O5W O 0.7395(5) 0.2461(11) 0.1541(9) 0.158(5) Uani 1 1 d . . .
O6 O 0.6790(18) 1.124(3) 0.304(2) 0.197(16) Uani 0.50 1 d P . .
O7 O 0.5876(10) 1.041(2) 0.3191(14) 0.126(7) Uani 0.50 1 d P . .
O8 O 0.6139(11) 0.9906(17) 0.1835(10) 0.263(11) Uani 1 1 d . . .
O9 O 0.5266(10) 0.960(2) 0.2723(15) 0.137(8) Uani 0.50 1 d P . .
O10 O 0.5172(11) 0.798(2) 0.1697(17) 0.169(11) Uani 0.50 1 d P . .
N1 N 1.1084(3) 0.3985(6) 0.2640(4) 0.0387(16) Uani 1 1 d . . .
N2 N 1.4048(5) 0.0926(9) 0.4607(6) 0.078(3) Uani 1 1 d . . .
N3 N 1.0181(4) 0.2871(6) 0.1135(4) 0.0420(17) Uani 1 1 d . . .
C1 C 1.1061(4) 0.2828(9) 0.2974(5) 0.048(2) Uani 1 1 d . . .
H1A H 1.0649 0.2409 0.2920 0.058 Uiso 1 1 calc R . .
C2 C 1.1626(4) 0.2223(9) 0.3397(6) 0.054(2) Uani 1 1 d . . .
H2A H 1.1592 0.1401 0.3603 0.065 Uiso 1 1 calc R . .
C3 C 1.2240(4) 0.2838(8) 0.3515(5) 0.044(2) Uani 1 1 d . . .
C4 C 1.2245(4) 0.4077(9) 0.3213(6) 0.055(2) Uani 1 1 d . . .
H4A H 1.2639 0.4557 0.3303 0.066 Uiso 1 1 calc R . .
C5 C 1.1666(4) 0.4591(9) 0.2780(6) 0.054(2) Uani 1 1 d . . .
H5A H 1.1685 0.5416 0.2572 0.065 Uiso 1 1 calc R . .
C6 C 1.2854(4) 0.2170(10) 0.3919(6) 0.053(2) Uani 1 1 d . . .
C7 C 1.2941(5) 0.0875(10) 0.3833(7) 0.072(3) Uani 1 1 d . . .
H7A H 1.2597 0.0385 0.3541 0.086 Uiso 1 1 calc R . .
C8 C 1.3534(6) 0.0298(12) 0.4175(8) 0.086(4) Uani 1 1 d . . .
H8A H 1.3579 -0.0580 0.4099 0.104 Uiso 1 1 calc R . .
C9 C 1.3966(5) 0.2158(12) 0.4697(7) 0.074(3) Uani 1 1 d . . .
H9A H 1.4319 0.2613 0.5001 0.089 Uiso 1 1 calc R . .
C10 C 1.3388(5) 0.2840(11) 0.4372(6) 0.066(3) Uani 1 1 d . . .
H10A H 1.3360 0.3719 0.4455 0.079 Uiso 1 1 calc R . .
C11 C 1.0486(6) 0.2711(8) 0.0499(6) 0.066(3) Uani 1 1 d . . .
H11A H 1.0744 0.3379 0.0347 0.079 Uiso 1 1 calc R . .
C12 C 1.0438(6) 0.1614(9) 0.0058(6) 0.074(3) Uani 1 1 d . . .
H12A H 1.0674 0.1535 -0.0374 0.088 Uiso 1 1 calc R . .
C13 C 1.0043(5) 0.0608(7) 0.0240(5) 0.045(2) Uani 1 1 d . . .
C14 C 0.9730(4) 0.0796(7) 0.0900(5) 0.042(2) Uani 1 1 d . . .
H14A H 0.9460 0.0153 0.1060 0.051 Uiso 1 1 calc R . .
C15 C 0.9810(4) 0.1913(8) 0.1323(5) 0.044(2) Uani 1 1 d . . .
H15A H 0.9591 0.2009 0.1769 0.053 Uiso 1 1 calc R . .
C16 C 0.9016(4) 0.3915(7) 0.2551(5) 0.0371(19) Uani 1 1 d . . .
C17 C 0.8726(4) 0.3804(8) 0.3327(5) 0.0387(19) Uani 1 1 d . . .
C18 C 0.8811(4) 0.2734(8) 0.3862(5) 0.0388(19) Uani 1 1 d . . .
C19 C 0.9183(4) 0.1556(8) 0.3721(5) 0.0381(19) Uani 1 1 d . . .
C20 C 0.8517(5) 0.2795(9) 0.4552(5) 0.053(2) Uani 1 1 d . . .
H20A H 0.8558 0.2092 0.4902 0.064 Uiso 1 1 calc R . .
C21 C 0.8166(5) 0.3852(10) 0.4747(6) 0.068(3) Uani 1 1 d . . .
H21A H 0.7979 0.3867 0.5222 0.082 Uiso 1 1 calc R . .
C22 C 0.8098(5) 0.4883(9) 0.4223(7) 0.065(3) Uani 1 1 d . . .
C23 C 0.8365(5) 0.4866(9) 0.3519(6) 0.057(3) Uani 1 1 d . . .
H23A H 0.8305 0.5566 0.3167 0.069 Uiso 1 1 calc R . .
C24 C 0.7598(8) 0.6946(16) 0.4126(10) 0.136(6) Uani 1 1 d DU . .
C25 C 0.7781(6) 0.8253(12) 0.4324(8) 0.086(4) Uani 1 1 d DU . .
H25A H 0.8149 0.8404 0.4733 0.103 Uiso 1 1 calc R . .
C26 C 0.7458(11) 0.925(2) 0.3957(14) 0.238(12) Uani 1 1 d DU . .
H26 H 0.7623 1.0079 0.4072 0.286 Uiso 1 1 calc R . .
C27 C 0.6857(7) 0.9057(14) 0.3386(9) 0.116(5) Uani 1 1 d DU . .
C28 C 0.7026(5) 0.6805(13) 0.3636(6) 0.126(6) Uani 1 1 d GDU . .
N4 N 0.6769(7) 0.5576(11) 0.3485(8) 0.164(6) Uani 1 1 d GU . .
C30 C 0.6172(8) 0.5392(12) 0.2942(10) 0.38(2) Uani 1 1 d GU . .
H30A H 0.6000 0.4569 0.2840 0.459 Uiso 1 1 calc R . .
C31 C 0.5831(6) 0.6438(17) 0.2550(8) 0.238(12) Uani 1 1 d GU . .
H31A H 0.5431 0.6315 0.2187 0.286 Uiso 1 1 calc R . .
C32 C 0.6088(7) 0.7668(14) 0.2702(8) 0.154(6) Uani 1 1 d GDU . .
C29 C 0.6685(7) 0.7851(11) 0.3244(8) 0.178(8) Uani 1 1 d GDU . .
S2 S 0.5596(4) 0.8898(8) 0.2186(6) 0.111(3) Uani 0.50 1 d P . .
S1 S 0.6471(5) 1.0313(11) 0.2906(9) 0.132(4) Uani 0.50 1 d P . .
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 O3 107.5(2) . 2_755
O1 Zn1 N3 103.1(2) . .
O3 Zn1 N3 149.3(2) 2_755 .
O1 Zn1 N1 90.3(2) . .
O3 Zn1 N1 90.8(2) 2_755 .
N3 Zn1 N1 91.7(3) . .
O1 Zn1 O1W 87.4(2) . .
O3 Zn1 O1W 95.1(2) 2_755 .
N3 Zn1 O1W 83.5(2) . .
N1 Zn1 O1W 174.1(2) . .
O1 Zn1 O4 162.9(2) . 2_755
O3 Zn1 O4 57.7(2) 2_755 2_755
N3 Zn1 O4 91.7(2) . 2_755
N1 Zn1 O4 98.0(2) . 2_755
O1W Zn1 O4 85.7(2) . 2_755
O1 Zn1 C19 136.5(2) . 2_755
O3 Zn1 C19 29.3(2) 2_755 2_755
N3 Zn1 C19 120.0(3) . 2_755
N1 Zn1 C19 94.1(2) . 2_755
O1W Zn1 C19 91.4(2) . 2_755
O4 Zn1 C19 28.4(2) 2_755 2_755
O3W Zn2 O3W 180.000(2) . 3_856
O3W Zn2 O2W 92.1(5) . .
O3W Zn2 O2W 87.9(5) 3_856 .
O3W Zn2 O2W 87.9(5) . 3_856
O3W Zn2 O2W 92.1(5) 3_856 3_856
O2W Zn2 O2W 180.0(6) . 3_856
O3W Zn2 N2 90.9(3) . .
O3W Zn2 N2 89.1(3) 3_856 .
O2W Zn2 N2 89.7(4) . .
O2W Zn2 N2 90.3(4) 3_856 .
O3W Zn2 N2 89.1(3) . 3_856
O3W Zn2 N2 90.9(3) 3_856 3_856
O2W Zn2 N2 90.3(4) . 3_856
O2W Zn2 N2 89.7(4) 3_856 3_856
N2 Zn2 N2 180.0(5) . 3_856
C16 O1 Zn1 133.3(5) . .
C19 O3 Zn1 98.0(5) . 2_745
C19 O4 Zn1 84.0(5) . 2_745
C24 O5 C22 128.4(11) . .
S1 O7 O9 116.5(19) . .
S2 O8 S1 87.8(7) . .
S2 O9 O7 100.0(14) . .
C5 N1 C1 117.0(7) . .
C5 N1 Zn1 124.8(6) . .
C1 N1 Zn1 117.6(5) . .
C9 N2 C8 116.3(10) . .
C9 N2 Zn2 122.0(8) . .
C8 N2 Zn2 121.2(8) . .
C15 N3 C11 117.0(7) . .
C15 N3 Zn1 120.5(6) . .
C11 N3 Zn1 122.3(6) . .
N1 C1 C2 122.5(8) . .
N1 C1 H1A 118.7 . .
C2 C1 H1A 118.7 . .
C3 C2 C1 120.2(8) . .
C3 C2 H2A 119.9 . .
C1 C2 H2A 119.9 . .
C2 C3 C4 116.3(8) . .
C2 C3 C6 120.6(8) . .
C4 C3 C6 123.1(8) . .
C5 C4 C3 119.7(8) . .
C5 C4 H4A 120.1 . .
C3 C4 H4A 120.1 . .
N1 C5 C4 124.0(9) . .
N1 C5 H5A 118.0 . .
C4 C5 H5A 118.0 . .
C7 C6 C10 116.7(9) . .
C7 C6 C3 121.9(9) . .
C10 C6 C3 121.3(9) . .
C6 C7 C8 120.4(11) . .
C6 C7 H7A 119.8 . .
C8 C7 H7A 119.8 . .
N2 C8 C7 123.5(11) . .
N2 C8 H8A 118.2 . .
C7 C8 H8A 118.2 . .
N2 C9 C10 124.8(10) . .
N2 C9 H9A 117.6 . .
C10 C9 H9A 117.6 . .
C9 C10 C6 118.2(10) . .
C9 C10 H10A 120.9 . .
C6 C10 H10A 120.9 . .
N3 C11 C12 122.6(9) . .
N3 C11 H11A 118.7 . .
C12 C11 H11A 118.7 . .
C11 C12 C13 121.0(8) . .
C11 C12 H12A 119.5 . .
C13 C12 H12A 119.5 . .
C14 C13 C12 115.4(7) . .
C14 C13 C13 121.4(9) . 3_755
C12 C13 C13 123.2(9) . 3_755
C15 C14 C13 120.4(8) . .
C15 C14 H14A 119.8 . .
C13 C14 H14A 119.8 . .
N3 C15 C14 123.6(8) . .
N3 C15 H15A 118.2 . .
C14 C15 H15A 118.2 . .
O1 C16 O2 124.6(8) . .
O1 C16 C17 118.2(7) . .
O2 C16 C17 117.0(7) . .
C23 C17 C18 119.7(7) . .
C23 C17 C16 115.4(7) . .
C18 C17 C16 124.8(7) . .
C20 C18 C17 117.4(8) . .
C20 C18 C19 118.2(8) . .
C17 C18 C19 124.5(7) . .
O4 C19 O3 120.1(7) . .
O4 C19 C18 120.7(7) . .
O3 C19 C18 119.2(7) . .
O4 C19 Zn1 67.5(4) . 2_745
O3 C19 Zn1 52.7(4) . 2_745
C18 C19 Zn1 170.7(6) . 2_745
C21 C20 C18 122.9(9) . .
C21 C20 H20A 118.5 . .
C18 C20 H20A 118.5 . .
C22 C21 C20 118.5(9) . .
C22 C21 H21A 120.8 . .
C20 C21 H21A 120.8 . .
C23 C22 O5 124.2(9) . .
C23 C22 C21 121.2(8) . .
O5 C22 C21 114.3(9) . .
C22 C23 C17 120.3(8) . .
C22 C23 H23A 119.9 . .
C17 C23 H23A 119.9 . .
O5 C24 C28 113.7(15) . .
O5 C24 C25 128.8(14) . .
C28 C24 C25 114.6(13) . .
C26 C25 C24 123.8(14) . .
C26 C25 H25A 118.1 . .
C24 C25 H25A 118.1 . .
C25 C26 C27 119.3(18) . .
C25 C26 H26 120.4 . .
C27 C26 H26 120.4 . .
C29 C27 C26 115.3(15) . .
C29 C27 S1 125.6(11) . .
C26 C27 S1 118.9(13) . .
C24 C28 N4 118.7(12) . .
C24 C28 C29 121.2(12) . .
N4 C28 C29 120.0 . .
C30 N4 C28 120.0 . .
C31 C30 N4 120.0 . .
C31 C30 H30A 120.0 . .
N4 C30 H30A 120.0 . .
C32 C31 C30 120.0 . .
C32 C31 H31A 120.0 . .
C30 C31 H31A 120.0 . .
C31 C32 C29 120.0 . .
C31 C32 S2 115.1(10) . .
C29 C32 S2 124.9(10) . .
C27 C29 C32 114.9(11) . .
C27 C29 C28 124.9(11) . .
C32 C29 C28 120.0 . .
O9 S2 O10 113.7(16) . .
O9 S2 O8 107.4(13) . .
O10 S2 O8 125.3(16) . .
O9 S2 C32 111.3(12) . .
O10 S2 C32 91.3(12) . .
O8 S2 C32 106.1(8) . .
O9 S2 S1 76.0(11) . .
O10 S2 S1 170.3(12) . .
O8 S2 S1 48.5(8) . .
C32 S2 S1 84.4(7) . .
O6 S1 O7 111(2) . .
O6 S1 C27 111.2(18) . .
O7 S1 C27 105.1(12) . .
O6 S1 O8 119(2) . .
O7 S1 O8 98.9(14) . .
C27 S1 O8 110.2(9) . .
O6 S1 S2 157.9(19) . .
O7 S1 S2 67.1(12) . .
C27 S1 S2 89.9(7) . .
O8 S1 S2 43.6(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.020(5) .
Zn1 O3 2.069(5) 2_755
Zn1 N3 2.087(6) .
Zn1 N1 2.172(6) .
Zn1 O1W 2.243(6) .
Zn1 O4 2.393(6) 2_755
Zn1 C19 2.576(8) 2_755
Zn2 O3W 2.082(9) .
Zn2 O3W 2.082(9) 3_856
Zn2 O2W 2.114(10) .
Zn2 O2W 2.114(10) 3_856
Zn2 N2 2.151(9) .
Zn2 N2 2.151(9) 3_856
O1 C16 1.253(9) .
O2 C16 1.253(9) .
O3 C19 1.273(9) .
O3 Zn1 2.069(5) 2_745
O4 C19 1.234(9) .
O4 Zn1 2.393(6) 2_745
O5 C24 1.262(17) .
O5 C22 1.371(11) .
O6 S1 1.16(4) .
O7 S1 1.37(2) .
O7 O9 1.58(3) .
O8 S2 1.692(19) .
O8 S1 1.84(2) .
O9 S2 1.41(2) .
O10 S2 1.44(2) .
N1 C5 1.320(10) .
N1 C1 1.332(10) .
N2 C9 1.308(13) .
N2 C8 1.328(13) .
N3 C15 1.318(10) .
N3 C11 1.321(11) .
C1 C2 1.386(11) .
C1 H1A 0.9300 .
C2 C3 1.380(11) .
C2 H2A 0.9300 .
C3 C4 1.387(12) .
C3 C6 1.479(12) .
C4 C5 1.372(12) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.372(13) .
C6 C10 1.392(13) .
C7 C8 1.372(13) .
C7 H7A 0.9300 .
C8 H8A 0.9300 .
C9 C10 1.394(13) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.351(12) .
C11 H11A 0.9300 .
C12 C13 1.382(12) .
C12 H12A 0.9300 .
C13 C14 1.369(11) .
C13 C13 1.492(15) 3_755
C14 C15 1.354(11) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 C17 1.506(11) .
C17 C23 1.393(11) .
C17 C18 1.417(11) .
C18 C20 1.379(11) .
C18 C19 1.478(11) .
C19 Zn1 2.576(8) 2_745
C20 C21 1.380(13) .
C20 H20A 0.9300 .
C21 C22 1.374(13) .
C21 H21A 0.9300 .
C22 C23 1.368(12) .
C23 H23A 0.9300 .
C24 C28 1.301(14) .
C24 C25 1.436(14) .
C25 C26 1.323(16) .
C25 H25A 0.9300 .
C26 C27 1.422(17) .
C26 H26 0.9300 .
C27 C29 1.314(12) .
C27 S1 1.658(17) .
C28 N4 1.3900 .
C28 C29 1.3900 .
N4 C30 1.3900 .
C30 C31 1.3900 .
C30 H30A 0.9300 .
C31 C32 1.3900 .
C31 H31A 0.9300 .
C32 C29 1.3900 .
C32 S2 1.753(12) .
S2 S1 2.450(17) .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O3 Zn1 O1 C16 121.0(7) 2_755 . . .
N3 Zn1 O1 C16 -56.3(7) . . . .
N1 Zn1 O1 C16 -148.1(7) . . . .
O1W Zn1 O1 C16 26.4(7) . . . .
O4 Zn1 O1 C16 92.6(9) 2_755 . . .
C19 Zn1 O1 C16 115.6(7) 2_755 . . .
S1 O7 O9 S2 7(2) . . . .
O1 Zn1 N1 C5 -134.8(7) . . . .
O3 Zn1 N1 C5 -27.3(7) 2_755 . . .
N3 Zn1 N1 C5 122.1(7) . . . .
O1W Zn1 N1 C5 158(2) . . . .
O4 Zn1 N1 C5 30.2(7) 2_755 . . .
C19 Zn1 N1 C5 1.8(7) 2_755 . . .
O1 Zn1 N1 C1 54.7(6) . . . .
O3 Zn1 N1 C1 162.2(6) 2_755 . . .
N3 Zn1 N1 C1 -48.4(6) . . . .
O1W Zn1 N1 C1 -12(3) . . . .
O4 Zn1 N1 C1 -140.3(6) 2_755 . . .
C19 Zn1 N1 C1 -168.6(6) 2_755 . . .
O3W Zn2 N2 C9 -138.3(10) . . . .
O3W Zn2 N2 C9 41.7(10) 3_856 . . .
O2W Zn2 N2 C9 -46.3(10) . . . .
O2W Zn2 N2 C9 133.7(10) 3_856 . . .
N2 Zn2 N2 C9 125(100) 3_856 . . .
O3W Zn2 N2 C8 33.7(10) . . . .
O3W Zn2 N2 C8 -146.3(10) 3_856 . . .
O2W Zn2 N2 C8 125.7(10) . . . .
O2W Zn2 N2 C8 -54.3(10) 3_856 . . .
N2 Zn2 N2 C8 -63(100) 3_856 . . .
O1 Zn1 N3 C15 1.4(7) . . . .
O3 Zn1 N3 C15 -173.5(5) 2_755 . . .
N1 Zn1 N3 C15 92.1(6) . . . .
O1W Zn1 N3 C15 -84.3(6) . . . .
O4 Zn1 N3 C15 -169.8(6) 2_755 . . .
C19 Zn1 N3 C15 -172.2(6) 2_755 . . .
O1 Zn1 N3 C11 176.5(8) . . . .
O3 Zn1 N3 C11 1.6(10) 2_755 . . .
N1 Zn1 N3 C11 -92.8(8) . . . .
O1W Zn1 N3 C11 90.7(8) . . . .
O4 Zn1 N3 C11 5.2(8) 2_755 . . .
C19 Zn1 N3 C11 2.9(9) 2_755 . . .
C5 N1 C1 C2 -5.0(13) . . . .
Zn1 N1 C1 C2 166.2(7) . . . .
N1 C1 C2 C3 2.5(14) . . . .
C1 C2 C3 C4 2.0(14) . . . .
C1 C2 C3 C6 -176.0(9) . . . .
C2 C3 C4 C5 -3.9(14) . . . .
C6 C3 C4 C5 174.0(9) . . . .
C1 N1 C5 C4 3.0(14) . . . .
Zn1 N1 C5 C4 -167.5(7) . . . .
C3 C4 C5 N1 1.5(15) . . . .
C2 C3 C6 C7 33.0(14) . . . .
C4 C3 C6 C7 -144.9(10) . . . .
C2 C3 C6 C10 -150.4(10) . . . .
C4 C3 C6 C10 31.8(14) . . . .
C10 C6 C7 C8 -0.8(17) . . . .
C3 C6 C7 C8 176.0(10) . . . .
C9 N2 C8 C7 -0.2(19) . . . .
Zn2 N2 C8 C7 -172.6(10) . . . .
C6 C7 C8 N2 1(2) . . . .
C8 N2 C9 C10 -0.3(19) . . . .
Zn2 N2 C9 C10 172.0(9) . . . .
N2 C9 C10 C6 0.3(18) . . . .
C7 C6 C10 C9 0.3(15) . . . .
C3 C6 C10 C9 -176.5(9) . . . .
C15 N3 C11 C12 -1.2(16) . . . .
Zn1 N3 C11 C12 -176.4(9) . . . .
N3 C11 C12 C13 2.2(19) . . . .
C11 C12 C13 C14 -1.8(16) . . . .
C11 C12 C13 C13 178.3(11) . . . 3_755
C12 C13 C14 C15 0.7(13) . . . .
C13 C13 C14 C15 -179.4(10) 3_755 . . .
C11 N3 C15 C14 0.0(13) . . . .
Zn1 N3 C15 C14 175.3(6) . . . .
C13 C14 C15 N3 0.2(14) . . . .
Zn1 O1 C16 O2 -3.9(12) . . . .
Zn1 O1 C16 C17 -178.2(5) . . . .
O1 C16 C17 C23 96.0(9) . . . .
O2 C16 C17 C23 -78.7(10) . . . .
O1 C16 C17 C18 -82.5(10) . . . .
O2 C16 C17 C18 102.8(10) . . . .
C23 C17 C18 C20 0.9(13) . . . .
C16 C17 C18 C20 179.4(8) . . . .
C23 C17 C18 C19 179.9(8) . . . .
C16 C17 C18 C19 -1.7(13) . . . .
Zn1 O4 C19 O3 -3.3(7) 2_745 . . .
Zn1 O4 C19 C18 175.2(7) 2_745 . . .
Zn1 O3 C19 O4 3.8(8) 2_745 . . .
Zn1 O3 C19 C18 -174.7(6) 2_745 . . .
C20 C18 C19 O4 3.3(12) . . . .
C17 C18 C19 O4 -175.7(8) . . . .
C20 C18 C19 O3 -178.2(8) . . . .
C17 C18 C19 O3 2.8(12) . . . .
C20 C18 C19 Zn1 155(3) . . . 2_745
C17 C18 C19 Zn1 -24(4) . . . 2_745
C17 C18 C20 C21 -1.7(14) . . . .
C19 C18 C20 C21 179.3(9) . . . .
C18 C20 C21 C22 0.9(16) . . . .
C24 O5 C22 C23 16(2) . . . .
C24 O5 C22 C21 -169.7(14) . . . .
C20 C21 C22 C23 0.7(17) . . . .
C20 C21 C22 O5 -173.5(10) . . . .
O5 C22 C23 C17 172.1(10) . . . .
C21 C22 C23 C17 -1.4(17) . . . .
C18 C17 C23 C22 0.6(14) . . . .
C16 C17 C23 C22 -178.0(9) . . . .
C22 O5 C24 C28 77(2) . . . .
C22 O5 C24 C25 -123.9(17) . . . .
O5 C24 C25 C26 -168.7(19) . . . .
C28 C24 C25 C26 -10(3) . . . .
C24 C25 C26 C27 6(3) . . . .
C25 C26 C27 C29 -3(3) . . . .
C25 C26 C27 S1 -177.8(16) . . . .
O5 C24 C28 N4 -10.3(19) . . . .
C25 C24 C28 N4 -172.7(11) . . . .
O5 C24 C28 C29 172.0(9) . . . .
C25 C24 C28 C29 9.6(18) . . . .
C24 C28 N4 C30 -177.7(14) . . . .
C29 C28 N4 C30 0.0 . . . .
C28 N4 C30 C31 0.0 . . . .
N4 C30 C31 C32 0.0 . . . .
C30 C31 C32 C29 0.0 . . . .
C30 C31 C32 S2 -178.6(9) . . . .
C26 C27 C29 C32 178.4(15) . . . .
S1 C27 C29 C32 -6.9(19) . . . .
C26 C27 C29 C28 3(2) . . . .
S1 C27 C29 C28 178.0(9) . . . .
C31 C32 C29 C27 -175.4(15) . . . .
S2 C32 C29 C27 3.0(14) . . . .
C31 C32 C29 C28 0.0 . . . .
S2 C32 C29 C28 178.4(10) . . . .
C24 C28 C29 C27 -7.4(16) . . . .
N4 C28 C29 C27 174.9(16) . . . .
C24 C28 C29 C32 177.7(14) . . . .
N4 C28 C29 C32 0.0 . . . .
O7 O9 S2 O10 176.2(16) . . . .
O7 O9 S2 O8 -40.9(17) . . . .
O7 O9 S2 C32 74.8(17) . . . .
O7 O9 S2 S1 -3.4(11) . . . .
S1 O8 S2 O9 52.1(12) . . . .
S1 O8 S2 O10 -170.5(13) . . . .
S1 O8 S2 C32 -67.1(9) . . . .
C31 C32 S2 O9 106.4(14) . . . .
C29 C32 S2 O9 -72.1(15) . . . .
C31 C32 S2 O10 -9.7(15) . . . .
C29 C32 S2 O10 171.9(14) . . . .
C31 C32 S2 O8 -137.1(10) . . . .
C29 C32 S2 O8 44.4(12) . . . .
C31 C32 S2 S1 179.0(8) . . . .
C29 C32 S2 S1 0.5(9) . . . .
O9 O7 S1 O6 152(2) . . . .
O9 O7 S1 C27 -87.4(18) . . . .
O9 O7 S1 O8 26.5(18) . . . .
O9 O7 S1 S2 -4.1(14) . . . .
C29 C27 S1 O6 -167(2) . . . .
C26 C27 S1 O6 7(3) . . . .
C29 C27 S1 O7 72(2) . . . .
C26 C27 S1 O7 -113(2) . . . .
C29 C27 S1 O8 -33.4(18) . . . .
C26 C27 S1 O8 141.0(17) . . . .
C29 C27 S1 S2 6.1(15) . . . .
C26 C27 S1 S2 -179.5(16) . . . .
S2 O8 S1 O6 -163.0(19) . . . .
S2 O8 S1 O7 -42.7(12) . . . .
S2 O8 S1 C27 67.1(10) . . . .
O9 S2 S1 O6 -86(5) . . . .
O10 S2 S1 O6 96(9) . . . .
O8 S2 S1 O6 43(5) . . . .
C32 S2 S1 O6 160(5) . . . .
O9 S2 S1 O7 4.2(14) . . . .
O10 S2 S1 O7 -173(8) . . . .
O8 S2 S1 O7 133.4(13) . . . .
C32 S2 S1 O7 -109.4(11) . . . .
O9 S2 S1 C27 110.7(12) . . . .
O10 S2 S1 C27 -67(8) . . . .
O8 S2 S1 C27 -120.2(9) . . . .
C32 S2 S1 C27 -2.9(8) . . . .
O9 S2 S1 O8 -129.1(13) . . . .
O10 S2 S1 O8 53(8) . . . .
C32 S2 S1 O8 117.2(9) . . . .
