#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:01:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180408 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/77/7207721.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_7207721
loop_
_publ_author_name
'Croitor, Lilia'
'Coropceanu, Eduard B.'
'Siminel, Anatolii V.'
'Kulikova, Olga'
'Zelentsov, Vyacheslav I.'
'Datsko, Tatiana'
'Fonari, Marina S.'
_publ_section_title
;
 1,2-Cyclohexanedionedioxime as a useful co-ligand for fabrication of
 one-dimensional Zn(ii) and Cd(ii) coordination polymers with
 wheel-and-axle topology and luminescent properties
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3750
_journal_paper_doi               10.1039/c2ce00020b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C20 H22 N4 O6 S2 Zn, C3 H7 N O'
_chemical_formula_sum            'C23 H29 N5 O7 S2 Zn'
_chemical_formula_weight         617.00
_chemical_name_common
;
catena{(1,2-cyclohexanedione dioxime)-bis((4-pyridylthio)acetate)-
zinc(II)} dimethylformamide solvate
;
_chemical_name_systematic
;
catena{(1,2-cyclohexanedione dioxime)-bis((4-pyridylthio)acetate)-
zinc(II)} dimethylformamide solvate
;
_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                94.523(4)
_cell_angle_beta                 91.481(4)
_cell_angle_gamma                115.168(6)
_cell_formula_units_Z            2
_cell_length_a                   10.2012(6)
_cell_length_b                   10.2797(6)
_cell_length_c                   14.2612(7)
_cell_measurement_reflns_used    2869
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8276
_cell_measurement_theta_min      2.8660
_cell_volume                     1346.39(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9914
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω 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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9675
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5291
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0435
_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)+(0.0308P)²+0.3637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                3938
_reflns_number_total             5291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce00020b.txt
_cod_data_source_block           441
_cod_original_cell_volume        1346.39(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207721
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.70865(4) 0.84474(4) 0.73066(2) 0.03151(12) Uani 1 1 d . . .
S1 S 0.68568(8) 0.59441(9) 1.09091(5) 0.0374(2) Uani 1 1 d . . .
S2 S 0.96317(8) 0.63596(9) 0.41981(5) 0.0359(2) Uani 1 1 d . . .
O1 O 0.7214(2) 1.0104(3) 0.54084(14) 0.0455(6) Uani 1 1 d . . .
H1 H 0.7561 0.9541 0.5246 0.068 Uiso 1 1 calc R . .
O2 O 0.5738(3) 0.9788(3) 0.90022(14) 0.0509(6) Uani 1 1 d . . .
H2 H 0.5767 0.9089 0.9225 0.076 Uiso 1 1 calc R . .
O3 O 0.8179(2) 0.7604(2) 0.64441(15) 0.0443(6) Uani 1 1 d . . .
O4 O 0.8306(3) 0.8311(3) 0.50004(16) 0.0559(7) Uani 1 1 d . . .
O5 O 0.7109(2) 0.7182(2) 0.83628(14) 0.0416(6) Uani 1 1 d . . .
O6 O 0.5944(3) 0.7564(3) 0.95768(15) 0.0526(7) Uani 1 1 d . . .
N1 N 0.6930(3) 1.0023(3) 0.63466(16) 0.0317(6) Uani 1 1 d . . .
N2 N 0.6055(3) 0.9769(3) 0.80683(16) 0.0335(6) Uani 1 1 d . . .
N3 N 0.5035(3) 0.3093(3) 0.32372(16) 0.0316(6) Uani 1 1 d . . .
N4 N 1.0896(3) 0.9873(3) 1.21023(16) 0.0341(6) Uani 1 1 d . . .
C1 C 0.6378(3) 1.0875(3) 0.6661(2) 0.0328(7) Uani 1 1 d . B .
C2 C 0.6037(3) 1.0827(3) 0.7661(2) 0.0360(8) Uani 1 1 d . B .
C3 C 0.5708(5) 1.1994(4) 0.8146(2) 0.0631(12) Uani 1 1 d . . .
H3A H 0.4885 1.1551 0.8524 0.076 Uiso 0.50 1 calc PR A 1
H3B H 0.6534 1.2617 0.8571 0.076 Uiso 0.50 1 calc PR A 1
H3C H 0.6390 1.2450 0.8689 0.076 Uiso 0.50 1 calc PR A 2
H3D H 0.4742 1.1559 0.8373 0.076 Uiso 0.50 1 calc PR A 2
C4A C 0.540(3) 1.283(2) 0.7545(13) 0.074(4) Uani 0.50 1 d P B 1
H4A1 H 0.4357 1.2492 0.7518 0.089 Uiso 0.50 1 calc PR B 1
H4A2 H 0.5806 1.3799 0.7868 0.089 Uiso 0.50 1 calc PR B 1
C5A C 0.5780(15) 1.2992(16) 0.6647(9) 0.074(4) Uani 0.50 1 d P B 1
H5A1 H 0.6637 1.3901 0.6656 0.089 Uiso 0.50 1 calc PR B 1
H5A2 H 0.5008 1.3102 0.6300 0.089 Uiso 0.50 1 calc PR B 1
C4B C 0.579(3) 1.319(2) 0.7486(14) 0.074(4) Uani 0.50 1 d P B 2
H4B1 H 0.5320 1.3760 0.7762 0.089 Uiso 0.50 1 calc PR B 2
H4B2 H 0.6800 1.3838 0.7411 0.089 Uiso 0.50 1 calc PR B 2
C5B C 0.5036(15) 1.2433(15) 0.6532(8) 0.074(4) Uani 0.50 1 d P B 2
H5B1 H 0.4882 1.3101 0.6148 0.089 Uiso 0.50 1 calc PR B 2
H5B2 H 0.4106 1.1638 0.6609 0.089 Uiso 0.50 1 calc PR B 2
C6 C 0.6090(4) 1.1874(4) 0.6075(2) 0.0517(10) Uani 1 1 d . . .
H6A H 0.5267 1.1314 0.5631 0.062 Uiso 0.50 1 calc PR B 1
H6B H 0.6926 1.2359 0.5715 0.062 Uiso 0.50 1 calc PR B 1
H6C H 0.5676 1.1376 0.5458 0.062 Uiso 0.50 1 calc PR B 2
H6D H 0.7000 1.2691 0.5990 0.062 Uiso 0.50 1 calc PR B 2
C7 C 0.5364(3) 0.3633(3) 0.4139(2) 0.0370(8) Uani 1 1 d . . .
H7 H 0.4629 0.3326 0.4555 0.044 Uiso 1 1 calc R . .
C8 C 0.6721(3) 0.4613(3) 0.4488(2) 0.0361(8) Uani 1 1 d . . .
H8 H 0.6886 0.4957 0.5124 0.043 Uiso 1 1 calc R . .
C9 C 0.7850(3) 0.5090(3) 0.38893(19) 0.0287(7) Uani 1 1 d . . .
C10 C 0.7516(3) 0.4517(3) 0.2950(2) 0.0360(8) Uani 1 1 d . . .
H10 H 0.8233 0.4788 0.2521 0.043 Uiso 1 1 calc R . .
C11 C 0.6129(3) 0.3553(3) 0.2664(2) 0.0376(8) Uani 1 1 d . . .
H11 H 0.5931 0.3194 0.2032 0.045 Uiso 1 1 calc R . .
C12 C 0.9580(3) 0.6932(4) 0.5414(2) 0.0371(8) Uani 1 1 d . . .
H12A H 0.9268 0.6091 0.5765 0.045 Uiso 1 1 calc R . .
H12B H 1.0560 0.7583 0.5654 0.045 Uiso 1 1 calc R . .
C13 C 0.8592(3) 0.7688(3) 0.5620(2) 0.0349(7) Uani 1 1 d . . .
C14 C 0.9839(3) 0.9092(3) 1.2637(2) 0.0354(7) Uani 1 1 d . . .
H14 H 0.9955 0.9353 1.3284 0.043 Uiso 1 1 calc R . .
C15 C 0.8597(3) 0.7928(3) 1.2282(2) 0.0341(7) Uani 1 1 d . . .
H15 H 0.7891 0.7423 1.2682 0.041 Uiso 1 1 calc R . .
C16 C 0.8396(3) 0.7503(3) 1.1313(2) 0.0306(7) Uani 1 1 d . . .
C17 C 0.9476(3) 0.8330(3) 1.0755(2) 0.0363(8) Uani 1 1 d . . .
H17 H 0.9385 0.8104 1.0106 0.044 Uiso 1 1 calc R . .
C18 C 1.0675(3) 0.9482(3) 1.1172(2) 0.0379(8) Uani 1 1 d . . .
H18 H 1.1382 1.0029 1.0785 0.045 Uiso 1 1 calc R . .
C19 C 0.6922(3) 0.5837(3) 0.96497(19) 0.0333(7) Uani 1 1 d . . .
H19A H 0.7873 0.5920 0.9495 0.040 Uiso 1 1 calc R . .
H19B H 0.6214 0.4888 0.9388 0.040 Uiso 1 1 calc R . .
C20 C 0.6632(3) 0.6971(3) 0.9168(2) 0.0328(7) Uani 1 1 d . . .
O1S O 1.042(2) 0.512(2) 0.1450(19) 0.139(10) Uani 0.50 1 d PD C 1
N1S N 0.8919(14) 0.2792(15) 0.1278(9) 0.052(5) Uani 0.50 1 d PD C 1
C1S C 1.0043(14) 0.3839(18) 0.1758(10) 0.069(6) Uani 0.50 1 d PD C 1
H1S H 1.0530 0.3690 0.2269 0.083 Uiso 0.50 1 calc PR C 1
C2S C 0.8145(16) 0.2937(14) 0.0480(11) 0.064(4) Uani 0.50 1 d PD C 1
H2S1 H 0.7429 0.3252 0.0687 0.097 Uiso 0.50 1 calc PR C 1
H2S2 H 0.7675 0.2022 0.0108 0.097 Uiso 0.50 1 calc PR C 1
H2S3 H 0.8809 0.3636 0.0108 0.097 Uiso 0.50 1 calc PR C 1
C3S C 0.839(3) 0.140(2) 0.1624(17) 0.161(13) Uani 0.50 1 d PD C 1
H3S1 H 0.9108 0.1380 0.2066 0.241 Uiso 0.50 1 calc PR C 1
H3S2 H 0.8206 0.0673 0.1107 0.241 Uiso 0.50 1 calc PR C 1
H3S3 H 0.7511 0.1210 0.1930 0.241 Uiso 0.50 1 calc PR C 1
O1D O 1.068(2) 0.4950(17) 0.1622(15) 0.092(6) Uani 0.50 1 d PD D 2
N1D N 0.892(2) 0.2688(18) 0.1372(16) 0.099(9) Uani 0.50 1 d PD D 2
C1D C 1.011(2) 0.362(3) 0.1860(15) 0.20(2) Uani 0.50 1 d PD D 2
H1D H 1.0525 0.3343 0.2350 0.241 Uiso 0.50 1 calc PR D 2
C2D C 0.827(3) 0.305(3) 0.0594(13) 0.173(12) Uani 0.50 1 d PD D 2
H2D1 H 0.7245 0.2672 0.0650 0.259 Uiso 0.50 1 calc PR D 2
H2D2 H 0.8462 0.2629 0.0016 0.259 Uiso 0.50 1 calc PR D 2
H2D3 H 0.8678 0.4077 0.0593 0.259 Uiso 0.50 1 calc PR D 2
C3D C 0.813(3) 0.1268(13) 0.1658(18) 0.128(10) Uani 0.50 1 d PD D 2
H3D1 H 0.8777 0.0991 0.2001 0.191 Uiso 0.50 1 calc PR D 2
H3D2 H 0.7695 0.0593 0.1111 0.191 Uiso 0.50 1 calc PR D 2
H3D3 H 0.7382 0.1268 0.2054 0.191 Uiso 0.50 1 calc PR D 2
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
O3 Zn1 O5 91.89(9) . .
O3 Zn1 N4 90.44(9) . 2_777
O5 Zn1 N4 90.08(9) . 2_777
O3 Zn1 N3 95.01(9) . 2_666
O5 Zn1 N3 91.90(9) . 2_666
N4 Zn1 N3 174.13(10) 2_777 2_666
O3 Zn1 N1 97.78(9) . .
O5 Zn1 N1 170.16(8) . .
N4 Zn1 N1 88.00(9) 2_777 .
N3 Zn1 N1 89.12(9) 2_666 .
O3 Zn1 N2 168.02(9) . .
O5 Zn1 N2 99.27(8) . .
N4 Zn1 N2 85.22(9) 2_777 .
N3 Zn1 N2 89.02(9) 2_666 .
N1 Zn1 N2 70.95(9) . .
C16 S1 C19 104.35(14) . .
C9 S2 C12 103.47(14) . .
N1 O1 H1 109.5 . .
N2 O2 H2 109.5 . .
C13 O3 Zn1 138.3(2) . .
C20 O5 Zn1 136.7(2) . .
C1 N1 O1 113.6(2) . .
C1 N1 Zn1 118.01(19) . .
O1 N1 Zn1 127.97(18) . .
C2 N2 O2 113.8(3) . .
C2 N2 Zn1 116.9(2) . .
O2 N2 Zn1 127.54(18) . .
C7 N3 C11 116.1(3) . .
C7 N3 Zn1 123.8(2) . 2_666
C11 N3 Zn1 120.06(19) . 2_666
C14 N4 C18 116.5(3) . .
C14 N4 Zn1 122.4(2) . 2_777
C18 N4 Zn1 121.0(2) . 2_777
N1 C1 C2 116.1(3) . .
N1 C1 C6 123.5(3) . .
C2 C1 C6 120.3(3) . .
N2 C2 C1 116.5(3) . .
N2 C2 C3 123.7(3) . .
C1 C2 C3 119.7(3) . .
C4A C3 C2 114.5(10) . .
C4A C3 C4B 15(2) . .
C2 C3 C4B 113.4(8) . .
C4A C3 H3A 108.6 . .
C2 C3 H3A 108.6 . .
C4B C3 H3A 121.1 . .
C4A C3 H3B 108.6 . .
C2 C3 H3B 108.6 . .
C4B C3 H3B 96.1 . .
H3A C3 H3B 107.6 . .
C4A C3 H3C 120.0 . .
C2 C3 H3C 108.9 . .
C4B C3 H3C 108.9 . .
H3A C3 H3C 93.8 . .
H3B C3 H3C 15.0 . .
C4A C3 H3D 95.4 . .
C2 C3 H3D 108.9 . .
C4B C3 H3D 108.9 . .
H3A C3 H3D 15.4 . .
H3B C3 H3D 120.5 . .
H3C C3 H3D 107.7 . .
C5A C4A C3 126(2) . .
C5A C4A H4A1 105.8 . .
C3 C4A H4A1 105.8 . .
C5A C4A H4A2 105.8 . .
C3 C4A H4A2 105.8 . .
H4A1 C4A H4A2 106.2 . .
C4A C5A C6 121.3(17) . .
C4A C5A H5A1 107.0 . .
C6 C5A H5A1 107.0 . .
C4A C5A H5A2 107.0 . .
C6 C5A H5A2 107.0 . .
H5A1 C5A H5A2 106.7 . .
C5B C4B C3 107.9(18) . .
C5B C4B H4B1 110.1 . .
C3 C4B H4B1 110.1 . .
C5B C4B H4B2 110.1 . .
C3 C4B H4B2 110.1 . .
H4B1 C4B H4B2 108.4 . .
C4B C5B C6 104.5(14) . .
C4B C5B H5B1 110.8 . .
C6 C5B H5B1 110.8 . .
C4B C5B H5B2 110.8 . .
C6 C5B H5B2 110.8 . .
H5B1 C5B H5B2 108.9 . .
C1 C6 C5A 113.2(5) . .
C1 C6 C5B 112.1(6) . .
C5A C6 C5B 27.8(8) . .
C1 C6 H6A 108.9 . .
C5A C6 H6A 108.9 . .
C5B C6 H6A 84.1 . .
C1 C6 H6B 108.9 . .
C5A C6 H6B 108.9 . .
C5B C6 H6B 130.4 . .
H6A C6 H6B 107.7 . .
C1 C6 H6C 109.2 . .
C5A C6 H6C 129.2 . .
C5B C6 H6C 109.2 . .
H6A C6 H6C 28.2 . .
H6B C6 H6C 81.5 . .
C1 C6 H6D 109.2 . .
C5A C6 H6D 83.4 . .
C5B C6 H6D 109.2 . .
H6A C6 H6D 130.4 . .
H6B C6 H6D 28.7 . .
H6C C6 H6D 107.9 . .
N3 C7 C8 123.9(3) . .
N3 C7 H7 118.1 . .
C8 C7 H7 118.1 . .
C7 C8 C9 119.7(3) . .
C7 C8 H8 120.1 . .
C9 C8 H8 120.1 . .
C8 C9 C10 116.6(3) . .
C8 C9 S2 126.3(2) . .
C10 C9 S2 117.1(2) . .
C11 C10 C9 119.6(3) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
N3 C11 C10 124.1(3) . .
N3 C11 H11 118.0 . .
C10 C11 H11 118.0 . .
C13 C12 S2 116.1(2) . .
C13 C12 H12A 108.3 . .
S2 C12 H12A 108.3 . .
C13 C12 H12B 108.3 . .
S2 C12 H12B 108.3 . .
H12A C12 H12B 107.4 . .
O4 C13 O3 127.2(3) . .
O4 C13 C12 119.3(3) . .
O3 C13 C12 113.5(3) . .
N4 C14 C15 123.4(3) . .
N4 C14 H14 118.3 . .
C15 C14 H14 118.3 . .
C14 C15 C16 119.7(3) . .
C14 C15 H15 120.2 . .
C16 C15 H15 120.2 . .
C17 C16 C15 117.0(3) . .
C17 C16 S1 125.2(2) . .
C15 C16 S1 117.7(2) . .
C18 C17 C16 119.2(3) . .
C18 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
N4 C18 C17 124.2(3) . .
N4 C18 H18 117.9 . .
C17 C18 H18 117.9 . .
C20 C19 S1 115.7(2) . .
C20 C19 H19A 108.4 . .
S1 C19 H19A 108.4 . .
C20 C19 H19B 108.4 . .
S1 C19 H19B 108.4 . .
H19A C19 H19B 107.4 . .
O6 C20 O5 126.4(3) . .
O6 C20 C19 118.9(3) . .
O5 C20 C19 114.7(3) . .
C1S N1S C2S 126.0(13) . .
C1S N1S C3S 116.6(13) . .
C2S N1S C3S 117.4(11) . .
N1S C1S O1S 114.1(15) . .
N1S C1S H1S 123.0 . .
O1S C1S H1S 123.0 . .
C1D N1D C2D 123.4(17) . .
C1D N1D C3D 120.5(18) . .
C2D N1D C3D 115.8(16) . .
N1D C1D O1D 117.0(17) . .
N1D C1D H1D 121.5 . .
O1D C1D H1D 121.5 . .
N1D C2D H2D1 109.5 . .
N1D C2D H2D2 109.5 . .
H2D1 C2D H2D2 109.5 . .
N1D C2D H2D3 109.5 . .
H2D1 C2D H2D3 109.5 . .
H2D2 C2D H2D3 109.5 . .
N1D C3D H3D1 109.5 . .
N1D C3D H3D2 109.5 . .
H3D1 C3D H3D2 109.5 . .
N1D C3D H3D3 109.5 . .
H3D1 C3D H3D3 109.5 . .
H3D2 C3D H3D3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 2.057(2) .
Zn1 O5 2.072(2) .
Zn1 N4 2.141(2) 2_777
Zn1 N3 2.144(2) 2_666
Zn1 N1 2.255(2) .
Zn1 N2 2.275(2) .
S1 C16 1.742(3) .
S1 C19 1.795(3) .
S2 C9 1.746(3) .
S2 C12 1.797(3) .
O1 N1 1.378(3) .
O1 H1 0.8200 .
O2 N2 1.379(3) .
O2 H2 0.8200 .
O3 C13 1.256(3) .
O4 C13 1.229(4) .
O5 C20 1.257(3) .
O6 C20 1.238(4) .
N1 C1 1.287(4) .
N2 C2 1.280(4) .
N3 C7 1.335(3) .
N3 C11 1.341(4) .
N3 Zn1 2.144(2) 2_666
N4 C14 1.338(4) .
N4 C18 1.340(4) .
N4 Zn1 2.141(2) 2_777
C1 C2 1.477(4) .
C1 C6 1.489(4) .
C2 C3 1.501(4) .
C3 C4A 1.379(17) .
C3 C4B 1.585(16) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 H3C 0.9700 .
C3 H3D 0.9700 .
C4A C5A 1.35(3) .
C4A H4A1 0.9700 .
C4A H4A2 0.9700 .
C5A C6 1.503(14) .
C5A H5A1 0.9700 .
C5A H5A2 0.9700 .
C4B C5B 1.52(3) .
C4B H4B1 0.9700 .
C4B H4B2 0.9700 .
C5B C6 1.554(14) .
C5B H5B1 0.9700 .
C5B H5B2 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 H6C 0.9700 .
C6 H6D 0.9700 .
C7 C8 1.371(4) .
C7 H7 0.9300 .
C8 C9 1.391(4) .
C8 H8 0.9300 .
C9 C10 1.392(4) .
C10 C11 1.365(4) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.534(4) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C14 C15 1.370(4) .
C14 H14 0.9300 .
C15 C16 1.398(4) .
C15 H15 0.9300 .
C16 C17 1.387(4) .
C17 C18 1.368(4) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.526(4) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
O1S C1S 1.322(16) .
N1S C1S 1.318(12) .
N1S C2S 1.421(10) .
N1S C3S 1.433(13) .
C1S H1S 0.9300 .
C2S H2S1 0.9600 .
C2S H2S2 0.9600 .
C2S H2S3 0.9600 .
C3S H3S1 0.9600 .
C3S H3S2 0.9600 .
C3S H3S3 0.9600 .
O1D C1D 1.319(18) .
N1D C1D 1.313(14) .
N1D C2D 1.428(13) .
N1D C3D 1.435(13) .
C1D H1D 0.9300 .
C2D H2D1 0.9600 .
C2D H2D2 0.9600 .
C2D H2D3 0.9600 .
C3D H3D1 0.9600 .
C3D H3D2 0.9600 .
C3D H3D3 0.9600 .
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
O1 H1 O4 0.82 1.75 2.567(3) 175.2
O2 H2 O6 0.82 1.76 2.577(3) 172.7
