#------------------------------------------------------------------------------
#$Date: 2024-12-06 22:22:40 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296644 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/35/7063519.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_7063519
loop_
_publ_author_name
'Pratap, Rajesh'
'Kumari, Soni'
'Chaturvedi, Nishtha'
'Mishra, Rajnikant'
'Bhattacharya, Subrato'
_publ_section_title
;
 Synthesis, characterization, and biological applications of zinc(ii)
 complexes of the methylthiosalicylate ligand
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19763
_journal_page_last               19778
_journal_paper_doi               10.1039/D4NJ03927K
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C26 H22 N2 O4 S2 Zn'
_chemical_formula_sum            'C26 H22 N2 O4 S2 Zn'
_chemical_formula_weight         556.003
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2024-09-24
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2024.09.15 svn.r80dc2fcf for OlexSys, GUI svn.r6697)
;
_audit_update_record
;
2024-11-05 deposited with the CCDC.	2024-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.134(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9159(2)
_cell_length_b                   13.4516(2)
_cell_length_c                   14.7014(2)
_cell_measurement_reflns_used    49507
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.9570
_cell_measurement_theta_min      2.2220
_cell_volume                     2453.61(7)
_computing_data_collection       'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.00
_diffrn_measured_fraction_theta_full 0.9926
_diffrn_measured_fraction_theta_max 0.9781
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.9926
_diffrn_reflns_Laue_measured_fraction_max 0.9781
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            97014
_diffrn_reflns_point_group_measured_fraction_full 0.9926
_diffrn_reflns_point_group_measured_fraction_max 0.9781
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.83a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic yellowish white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       block
_exptl_crystal_F_000             1146.984
_exptl_crystal_size_max          0.028
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.3616
_refine_diff_density_min         -0.2923
_refine_diff_density_rms         0.0736
_refine_ls_d_res_high            0.7803
_refine_ls_d_res_low             9.7402
_refine_ls_goodness_of_fit_ref   1.0349
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0349
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0352P)²+0.7537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0772
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4108
_reflns_number_total             5304
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4nj03927k2.cif
_cod_data_source_block           ov_zn-3_auto
_cod_depositor_comments
'Adding full bibliography for 7063519--7063522.cif.'
_cod_database_code               7063519
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C23(H23), C18(H18), C17(H17), C25(H25), C24(H24), C21(H21),
 C20(H20), C5(H5), C2(H2), C3(H3), C4(H4), C10(H10), C13(H13), C11(H11),
 C12(H12)
2.b Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C00Z(H00a,H00b,H00c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 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_refinement_flags_posn
Zn1 Zn 0.250909(16) 0.563811(16) 0.248387(14) 0.03412(8) Uani 1.000000 .
S1 S 0.42228(4) 0.61940(4) 0.31368(4) 0.04661(14) Uani 1.000000 .
S2 S 0.09919(4) 0.65805(4) 0.20151(4) 0.04471(14) Uani 1.000000 .
N3 N 0.23269(13) 0.44802(11) 0.33796(11) 0.0359(4) Uani 1.000000 .
N4 N 0.25509(13) 0.03337(12) 0.63658(11) 0.0370(4) Uani 1.000000 .
O4 O 0.17361(14) 0.71046(12) 0.43593(13) 0.0710(5) Uani 1.000000 .
O1 O 0.64979(15) 0.60612(15) 0.25522(13) 0.0801(6) Uani 1.000000 .
O2 O 0.56306(17) 0.58392(15) 0.10342(13) 0.0788(6) Uani 1.000000 .
O3 O 0.02886(17) 0.80692(14) 0.39320(15) 0.0849(6) Uani 1.000000 .
C19 C 0.23574(14) 0.28689(14) 0.45807(13) 0.0343(4) Uani 1.000000 .
C22 C 0.24211(15) 0.19886(14) 0.52010(13) 0.0353(4) Uani 1.000000 .
C26 C 0.33441(16) 0.17964(15) 0.59303(14) 0.0424(5) Uani 1.000000 .
H26 H 0.39326(16) 0.22232(15) 0.60428(14) 0.0508(6) Uiso 1.000000 R
C23 C 0.15765(16) 0.13205(15) 0.50619(13) 0.0402(5) Uani 1.000000 .
H23 H 0.09514(16) 0.14161(15) 0.45713(13) 0.0483(5) Uiso 1.000000 R
C18 C 0.18531(16) 0.28083(15) 0.36208(14) 0.0426(5) Uani 1.000000 .
H18 H 0.15111(16) 0.22232(15) 0.33634(14) 0.0512(6) Uiso 1.000000 R
C17 C 0.18582(16) 0.36134(15) 0.30481(14) 0.0434(5) Uani 1.000000 .
H17 H 0.15224(16) 0.35553(15) 0.24031(14) 0.0521(6) Uiso 1.000000 R
C25 C 0.33771(17) 0.09675(15) 0.64838(14) 0.0443(5) Uani 1.000000 .
H25 H 0.40038(17) 0.08404(15) 0.69637(14) 0.0532(6) Uiso 1.000000 R
C24 C 0.16680(16) 0.05143(15) 0.56543(13) 0.0402(5) Uani 1.000000 .
H24 H 0.10910(16) 0.00754(15) 0.55561(13) 0.0482(6) Uiso 1.000000 R
C21 C 0.27708(17) 0.45545(15) 0.43154(14) 0.0409(5) Uani 1.000000 .
H21 H 0.30660(17) 0.51614(15) 0.45598(14) 0.0491(6) Uiso 1.000000 R
C20 C 0.28119(17) 0.37800(14) 0.49320(14) 0.0408(5) Uani 1.000000 .
H20 H 0.31388(17) 0.38617(14) 0.55762(14) 0.0490(6) Uiso 1.000000 R
C1 C 0.43068(16) 0.71651(15) 0.23459(14) 0.0410(5) Uani 1.000000 .
C6 C 0.50353(16) 0.71314(16) 0.18012(15) 0.0451(5) Uani 1.000000 .
C15 C 0.0706(2) 0.72693(18) 0.39459(16) 0.0531(6) Uani 1.000000 .
C14 C 0.01356(17) 0.63478(17) 0.35374(16) 0.0506(5) Uani 1.000000 .
C7 C 0.57951(19) 0.62953(18) 0.18649(17) 0.0531(6) Uani 1.000000 .
C9 C 0.02203(16) 0.59593(16) 0.26813(15) 0.0467(5) Uani 1.000000 .
C5 C 0.50949(19) 0.79201(19) 0.12031(17) 0.0565(6) Uani 1.000000 .
H5 H 0.55658(19) 0.78805(19) 0.08273(17) 0.0678(7) Uiso 1.000000 R
C2 C 0.36641(18) 0.80024(16) 0.22597(17) 0.0539(6) Uani 1.000000 .
H2 H 0.31571(18) 0.80382(16) 0.26006(17) 0.0647(7) Uiso 1.000000 R
C3 C 0.3757(2) 0.87899(17) 0.16776(18) 0.0616(6) Uani 1.000000 .
H3 H 0.3324(2) 0.93491(17) 0.16425(18) 0.0739(8) Uiso 1.000000 R
C4 C 0.4477(2) 0.87469(18) 0.11592(19) 0.0619(7) Uani 1.000000 .
H4 H 0.4547(2) 0.92790(18) 0.07768(19) 0.0743(8) Uiso 1.000000 R
C10 C -0.03292(19) 0.50795(18) 0.23545(19) 0.0610(6) Uani 1.000000 .
H10 H -0.03005(19) 0.48175(18) 0.17765(19) 0.0732(8) Uiso 1.000000 R
C13 C -0.0490(2) 0.5868(2) 0.4034(2) 0.0744(8) Uani 1.000000 .
H13 H -0.0570(2) 0.6148(2) 0.4589(2) 0.0893(9) Uiso 1.000000 R
C11 C -0.0914(2) 0.4591(2) 0.2872(2) 0.0778(8) Uani 1.000000 .
H11 H -0.1257(2) 0.3995(2) 0.2651(2) 0.0934(10) Uiso 1.000000 R
C12 C -0.0990(2) 0.4983(3) 0.3712(2) 0.0847(10) Uani 1.000000 .
H12 H -0.1380(2) 0.4651(3) 0.4064(2) 0.1016(11) Uiso 1.000000 R
C16 C 0.2367(3) 0.7963(2) 0.4756(2) 0.0946(11) Uani 1.000000 .
H16a H 0.2282(16) 0.8467(7) 0.4279(5) 0.1418(16) Uiso 1.000000 GR
H16b H 0.2127(13) 0.8215(11) 0.5274(11) 0.1418(16) Uiso 1.000000 GR
H16c H 0.3113(4) 0.7778(5) 0.4980(16) 0.1418(16) Uiso 1.000000 GR
C00Z C 0.6341(3) 0.5035(2) 0.0983(2) 0.0962(11) Uani 1.000000 .
H00a H 0.6225(14) 0.4840(12) 0.0334(3) 0.1443(17) Uiso 1.000000 GR
H00b H 0.7074(3) 0.5245(6) 0.1238(16) 0.1443(17) Uiso 1.000000 GR
H00c H 0.6198(14) 0.4481(7) 0.1342(14) 0.1443(17) Uiso 1.000000 GR
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Zn 0.29151 1.43825 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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
_geom_angle_publ_flag
S2 Zn1 S1 126.78(2) . . y
N3 Zn1 S1 104.16(4) . . y
N3 Zn1 S2 111.54(5) . . y
N4 Zn1 S1 107.38(5) 4_565 . y
N4 Zn1 S2 108.38(4) 4_565 . y
N4 Zn1 N3 93.48(6) 4_565 . y
C1 S1 Zn1 101.23(7) . . ?
C9 S2 Zn1 97.94(7) . . ?
C17 N3 Zn1 122.42(13) . . ?
C21 N3 Zn1 119.97(12) . . ?
C21 N3 C17 117.33(16) . . ?
C25 N4 Zn1 119.02(13) . 4_566 ?
C24 N4 Zn1 121.34(13) . 4_566 ?
C24 N4 C25 117.45(16) . . ?
C16 O4 C15 115.9(2) . . ?
C00Z O2 C7 117.1(2) . . ?
C18 C19 C22 120.70(17) . . ?
C20 C19 C22 121.89(17) . . ?
C20 C19 C18 117.40(17) . . ?
C26 C22 C19 120.84(17) . . ?
C23 C22 C19 121.39(17) . . ?
C23 C22 C26 117.75(17) . . ?
H26 C26 C22 120.42(11) . . ?
C25 C26 C22 119.15(18) . . ?
C25 C26 H26 120.42(12) . . ?
H23 C23 C22 120.23(11) . . ?
C24 C23 C22 119.54(18) . . ?
C24 C23 H23 120.23(11) . . ?
H18 C18 C19 120.06(11) . . ?
C17 C18 C19 119.89(18) . . ?
C17 C18 H18 120.06(11) . . ?
C18 C17 N3 122.79(18) . . ?
H17 C17 N3 118.61(10) . . ?
H17 C17 C18 118.61(11) . . ?
C26 C25 N4 123.21(18) . . ?
H25 C25 N4 118.40(11) . . ?
H25 C25 C26 118.40(12) . . ?
C23 C24 N4 122.87(18) . . ?
H24 C24 N4 118.56(11) . . ?
H24 C24 C23 118.56(11) . . ?
H21 C21 N3 118.35(11) . . ?
C20 C21 N3 123.30(18) . . ?
C20 C21 H21 118.35(11) . . ?
C21 C20 C19 119.17(17) . . ?
H20 C20 C19 120.41(11) . . ?
H20 C20 C21 120.41(11) . . ?
C6 C1 S1 121.77(16) . . ?
C2 C1 S1 121.03(17) . . ?
C2 C1 C6 117.2(2) . . ?
C7 C6 C1 122.00(19) . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 C7 117.8(2) . . ?
O3 C15 O4 123.3(2) . . ?
C14 C15 O4 111.74(19) . . ?
C14 C15 O3 124.9(2) . . ?
C9 C14 C15 121.6(2) . . ?
C13 C14 C15 118.2(2) . . ?
C13 C14 C9 120.2(2) . . ?
O2 C7 O1 122.9(2) . . ?
C6 C7 O1 126.0(2) . . ?
C6 C7 O2 111.0(2) . . ?
C14 C9 S2 120.99(17) . . ?
C10 C9 S2 121.05(18) . . ?
C10 C9 C14 117.9(2) . . ?
H5 C5 C6 119.41(14) . . ?
C4 C5 C6 121.2(2) . . ?
C4 C5 H5 119.41(15) . . ?
H2 C2 C1 119.15(13) . . ?
C3 C2 C1 121.7(2) . . ?
C3 C2 H2 119.15(15) . . ?
H3 C3 C2 119.88(15) . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.88(14) . . ?
C3 C4 C5 119.5(2) . . ?
H4 C4 C5 120.23(15) . . ?
H4 C4 C3 120.23(14) . . ?
H10 C10 C9 119.38(15) . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.38(18) . . ?
H13 C13 C14 119.73(17) . . ?
C12 C13 C14 120.5(3) . . ?
C12 C13 H13 119.73(19) . . ?
H11 C11 C10 119.96(18) . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 119.96(18) . . ?
C11 C12 C13 119.9(3) . . ?
H12 C12 C13 120.06(19) . . ?
H12 C12 C11 120.06(18) . . ?
H16a C16 O4 109.5 . . ?
H16b C16 O4 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 O4 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H00a C00Z O2 109.5 . . ?
H00b C00Z O2 109.5 . . ?
H00b C00Z H00a 109.5 . . ?
H00c C00Z O2 109.5 . . ?
H00c C00Z H00a 109.5 . . ?
H00c C00Z H00b 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 S1 2.2802(5) . y
Zn1 S2 2.2740(5) . y
Zn1 N3 2.0947(15) . y
Zn1 N4 2.1125(15) 4_565 y
S1 C1 1.772(2) . ?
S2 C9 1.787(2) . ?
N3 C17 1.341(2) . ?
N3 C21 1.339(2) . ?
N4 C25 1.339(3) . ?
N4 C24 1.338(2) . ?
O4 C15 1.319(3) . ?
O4 C16 1.440(3) . ?
O1 C7 1.198(3) . ?
O2 C7 1.330(3) . ?
O2 C00Z 1.434(3) . ?
O3 C15 1.201(3) . ?
C19 C22 1.483(3) . ?
C19 C18 1.383(3) . ?
C19 C20 1.395(3) . ?
C22 C26 1.388(3) . ?
C22 C23 1.384(3) . ?
C26 H26 0.9300 . ?
C26 C25 1.374(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.375(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.373(3) . ?
C17 H17 0.9300 . ?
C25 H25 0.9300 . ?
C24 H24 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.372(3) . ?
C20 H20 0.9300 . ?
C1 C6 1.396(3) . ?
C1 C2 1.384(3) . ?
C6 C7 1.478(3) . ?
C6 C5 1.394(3) . ?
C15 C14 1.481(3) . ?
C14 C9 1.395(3) . ?
C14 C13 1.389(3) . ?
C9 C10 1.395(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.360(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.357(4) . ?
C4 H4 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.379(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.374(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.372(4) . ?
C12 H12 0.9300 . ?
C16 H16a 0.9600 . ?
C16 H16b 0.9600 . ?
C16 H16c 0.9600 . ?
C00Z H00a 0.9600 . ?
C00Z H00b 0.9600 . ?
C00Z H00c 0.9600 . ?
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
_geom_torsion_publ_flag
Zn1 N3 C17 C18 171.73(16) . . . . ?
Zn1 N3 C21 C20 -170.95(15) . . . . ?
Zn1 N4 C25 C26 -161.53(15) 4_566 . . . ?
Zn1 N4 C24 C23 161.97(15) 4_566 . . . ?
S1 C1 C6 C7 -1.3(2) . . . . ?
S1 C1 C6 C5 -178.52(17) . . . . ?
S1 C1 C2 C3 176.87(17) . . . . ?
S2 C9 C14 C15 -2.0(2) . . . . ?
S2 C9 C14 C13 178.39(19) . . . . ?
S2 C9 C10 C11 179.15(19) . . . . ?
N3 C17 C18 C19 -0.8(3) . . . . ?
N3 C21 C20 C19 -1.1(2) . . . . ?
N4 C25 C26 C22 -1.0(2) . . . . ?
N4 C24 C23 C22 -0.6(2) . . . . ?
O4 C15 C14 C9 -78.1(2) . . . . ?
O4 C15 C14 C13 101.6(2) . . . . ?
O1 C7 O2 C00Z -0.0(3) . . . . ?
O1 C7 C6 C1 -62.8(3) . . . . ?
O1 C7 C6 C5 114.5(3) . . . . ?
O2 C7 C6 C1 119.6(2) . . . . ?
O2 C7 C6 C5 -63.1(2) . . . . ?
O3 C15 C14 C9 103.8(3) . . . . ?
O3 C15 C14 C13 -76.5(3) . . . . ?
C19 C22 C26 C25 -179.31(19) . . . . ?
C19 C22 C23 C24 -179.91(19) . . . . ?
C1 C6 C5 C4 2.2(2) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
C6 C5 C4 C3 -2.7(3) . . . . ?
C15 C14 C9 C10 179.0(2) . . . . ?
C15 C14 C13 C12 -176.6(2) . . . . ?
C14 C9 C10 C11 -1.8(2) . . . . ?
C14 C13 C12 C11 -3.0(3) . . . . ?
C9 C10 C11 C12 1.9(3) . . . . ?
C5 C4 C3 C2 1.0(3) . . . . ?
C10 C11 C12 C13 0.5(3) . . . . ?
