#------------------------------------------------------------------------------
#$Date: 2026-10-02 23:14:46 +0200 (Fri, 02 Oct 2026) $
#$Revision: 306940 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023588.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023588
loop_
_publ_author_name
'Akhatov, Javokhirkhon'
'Tillaeva, Gulnora'
'Turaev, Khayit'
'Choriyev, Odyl'
'Primkulova, Maftuna'
'Ibragimov, Bakhtiyar'
'Ashurov, Jamshid Mengnorovich'
_publ_section_title
;
Synthesis and structure of
catena-poly[[[aquazinc(II)]-\m-2-({[amino(sulfanidyl)methylidene]amino}imino)-2-phenylacetato-\k4
O,N,S:O′] monohydrate]
;
_journal_coeditor_code WM5813
_journal_issue 11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989026010169
_journal_volume 82
_journal_year 2026
_chemical_formula_iupac '[Zn (C9 H7 N3 O2 S) (H2 O)], H2 O'
_chemical_formula_moiety 'C9 H9 N3 O3 S Zn, H2 O'
_chemical_formula_sum 'C9 H11 N3 O4 S Zn'
_chemical_formula_weight 322.64
_chemical_name_systematic
;catena-Poly[[[aquazinc(II)]-\m-2-({[amino(sulfanidyl)methylidene]amino}imino)-2-phenylacetato-\k^4^O,N,S:O']
monohydrate]
;
_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'
_atom_sites_solution_hydrogens mixed
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2026.09.02 svn.r59e56958 for OlexSys, GUI svn.r7661)
;
_cell_angle_alpha 90
_cell_angle_beta 100.7600(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.53370(10)
_cell_length_b 5.65800(10)
_cell_length_c 21.0089(3)
_cell_measurement_reflns_used 5766
_cell_measurement_temperature 291(2)
_cell_measurement_theta_max 76.1090
_cell_measurement_theta_min 4.2350
_cell_volume 1230.11(3)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 291(2)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 10.2576
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Xcalibur, Ruby'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0287
_diffrn_reflns_av_unetI/netI 0.0245
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 5
_diffrn_reflns_limit_k_min -7
_diffrn_reflns_limit_l_max 26
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_number 7561
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 76.358
_diffrn_reflns_theta_min 4.272
_diffrn_source 'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu 4.491
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.57212
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.742
_exptl_crystal_description block
_exptl_crystal_F_000 656
_exptl_crystal_size_max 0.3
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.12
_refine_diff_density_max 0.292
_refine_diff_density_min -0.310
_refine_ls_extinction_coef 0.0015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2025/1 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref 1.059
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 188
_refine_ls_number_reflns 2514
_refine_ls_number_restraints 6
_refine_ls_restrained_S_all 1.059
_refine_ls_R_factor_all 0.0295
_refine_ls_R_factor_gt 0.0275
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.2444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0762
_refine_ls_wR_factor_ref 0.0780
_reflns_number_gt 2354
_reflns_number_total 2514
_reflns_threshold_expression 'I > 2\s(I)'
_iucr_refine_instructions_details
;
TITL I.res in P2(1)/c
i.res
created by SHELXL-2025/1 at 11:42:48 on 05-Sep-2026
CELL 1.54184 10.5337 5.658 21.0089 90 100.76 90
ZERR 4 0.0001 0.0001 0.0003 0 0.001 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O S Zn
UNIT 36 44 12 16 4 4
EQIV $1 -X,-0.5+Y,0.5-Z
EQIV $2 1-X,2-Y,1-Z
EQIV $3 1-X,-1.5+Y,0.5-Z
DFIX 0.85 0.01 O1W H1Wb O1W H1Wa
DFIX 0.85 0.01 O2W H2Wa O2W H2Wb
DFIX 0.86 0.01 N3 H3a N3 H3b
L.S. 4
PLAN 5
SIZE 0.12 0.2 0.3
TEMP 18(2)
CONF
HTAB O1W S1_$3
HTAB O1W O2W
HTAB N3 N2_$2
HTAB O2W O1_$1
HTAB O2W O2W_$1
BOND
list 4
MORE -1
BOND $H
fmap 2
acta
REM
REM
REM
WGHT 0.049200 0.244400
EXTI 0.001549
FVAR 0.59250
ZN1 6 0.337429 0.153668 0.186711 11.00000 0.02673 0.03423 =
0.02422 -0.00270 0.01046 -0.00090
S1 5 0.767561 0.930037 0.391925 11.00000 0.02626 0.04248 =
0.03323 -0.00229 0.00958 -0.00429
O1 4 0.320153 0.302086 0.271346 11.00000 0.03053 0.04310 =
0.02626 -0.00967 0.00777 -0.00459
O1W 4 0.198665 -0.097930 0.184635 11.00000 0.03795 0.03922 =
0.07952 -0.01573 0.02431 -0.01117
H1WA 2 0.119759 -0.090539 0.186993 11.00000 0.07396
H1WB 2 0.210386 -0.227301 0.166586 11.00000 0.07294
O2 4 0.526990 0.393699 0.275953 11.00000 0.03448 0.03850 =
0.03242 -0.00937 0.01549 -0.00529
N1 3 0.519359 0.693360 0.370172 11.00000 0.02577 0.03537 =
0.02112 -0.00347 0.00699 -0.00240
N2 3 0.525566 0.852352 0.419496 11.00000 0.02958 0.04299 =
0.02603 -0.01108 0.00910 -0.00707
N3 3 0.647587 1.138149 0.475996 11.00000 0.03850 0.05624 =
0.04119 -0.02123 0.01446 -0.01718
C1 1 0.298201 0.581006 0.380540 11.00000 0.02437 0.03667 =
0.02077 -0.00519 0.00582 -0.00337
C2 1 0.216425 0.774713 0.367412 11.00000 0.03268 0.03778 =
0.03190 0.00189 0.00706 0.00021
AFIX 43
H2 2 0.238097 0.898891 0.342474 11.00000 -1.20000
AFIX 0
C3 1 0.102916 0.783052 0.391372 11.00000 0.03003 0.05274 =
0.04034 -0.00276 0.00661 0.00875
AFIX 43
H3 2 0.047601 0.911604 0.381886 11.00000 -1.20000
AFIX 0
C4 1 0.071331 0.600500 0.429466 11.00000 0.02896 0.06301 =
0.03489 -0.00399 0.01368 -0.00156
AFIX 43
H4 2 -0.004767 0.607332 0.445818 11.00000 -1.20000
AFIX 0
C5 1 0.152565 0.408501 0.443201 11.00000 0.04212 0.05081 =
0.03642 0.00358 0.01809 -0.00749
AFIX 43
H5 2 0.131217 0.286301 0.468878 11.00000 -1.20000
AFIX 0
C6 1 0.266315 0.397337 0.418724 11.00000 0.03566 0.03877 =
0.03236 0.00296 0.01152 0.00212
AFIX 43
H6 2 0.320883 0.267589 0.427841 11.00000 -1.20000
AFIX 0
C7 1 0.417087 0.567798 0.353070 11.00000 0.02609 0.03350 =
0.02123 -0.00143 0.00638 -0.00207
C8 1 0.423585 0.408640 0.296321 11.00000 0.03071 0.03092 =
0.02146 -0.00038 0.00687 -0.00047
C9 1 0.635952 0.972011 0.429907 11.00000 0.02889 0.03771 =
0.02366 -0.00118 0.00596 -0.00206
O2W 4 -0.035631 -0.144705 0.229004 11.00000 0.03976 0.07795 =
0.06412 0.02105 0.00404 -0.00454
H2WA 2 -0.116491 -0.147993 0.223430 11.00000 0.08142
H2WB 2 -0.016355 -0.283449 0.241489 11.00000 0.08825
H3A 2 0.721400 1.202393 0.485344 11.00000 0.04411
H3B 2 0.586867 1.153455 0.497703 11.00000 0.04625
HKLF 4
REM I.res in P2(1)/c
REM wR2 = 0.0780, GooF = S = 1.059, Restrained GooF = 1.059 for all data
REM R1 = 0.0275 for 2354 Fo > 4sig(Fo) and 0.0295 for all 2514 data
REM 188 parameters refined using 6 restraints
END
WGHT 0.0492 0.2444
REM Highest difference peak 0.292, deepest hole -0.310, 1-sigma level 0.064
Q1 1 0.2931 0.2956 0.1501 11.00000 0.05 0.29
Q2 1 0.2817 0.5075 0.3978 11.00000 0.05 0.29
Q3 1 0.3756 0.2787 0.2115 11.00000 0.05 0.29
Q4 1 0.4183 0.4858 0.3269 11.00000 0.05 0.28
Q5 1 0.3304 0.1880 0.2692 11.00000 0.05 0.24
REM The information below was added by Olex2.
REM
REM R1 = 0.0275 for 2354 Fo > 4sig(Fo) and 0.0295 for all 8006 data
REM 188 parameters refined using n/a restraints
REM Highest difference peak 0.29, deepest hole -0.31
REM Mean Shift 0, Max Shift 0.000.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0295
REM R1_gt = 0.0275
REM wR_ref = 0.0780
REM GOOF = 1.059
REM Shift_max = 0.000
REM Shift_mean = 0
REM Reflections_all = 8006
REM Reflections_gt = 2354
REM Parameters = 188
REM Hole = -0.31
REM Peak = 0.29
REM Flack = n/a
;
_cod_data_source_file wm5813.cif
_cod_data_source_block I
_cod_database_code 2023588
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.346
_shelx_estimated_absorpt_t_max 0.615
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.33743(2) 0.15367(4) 0.18671(2) 0.02765(12) Uani d 1 . .
S S1 0.76756(4) 0.93004(9) 0.39192(2) 0.03347(14) Uani d 1 . .
O O1 0.32015(13) 0.3021(2) 0.27135(6) 0.0330(3) Uani d 1 . .
O O1W 0.19866(16) -0.0979(3) 0.18463(10) 0.0505(4) Uani d 1 . .
H H1WA 0.1198(13) -0.091(6) 0.1870(17) 0.074(10) Uiso d 1 . .
H H1WB 0.210(3) -0.227(3) 0.1666(15) 0.073(10) Uiso d 1 . .
O O2 0.52699(13) 0.3937(2) 0.27595(7) 0.0339(3) Uani d 1 . .
N N1 0.51936(14) 0.6934(3) 0.37017(7) 0.0271(3) Uani d 1 . .
N N2 0.52557(16) 0.8524(3) 0.41950(8) 0.0324(4) Uani d 1 . .
N N3 0.64759(19) 1.1381(4) 0.47600(10) 0.0444(5) Uani d 1 . .
C C1 0.29820(16) 0.5810(3) 0.38054(8) 0.0271(4) Uani d 1 . .
C C2 0.21642(19) 0.7747(4) 0.36741(9) 0.0340(4) Uani d 1 . .
H H2 0.238097 0.898891 0.342474 0.041 Uiso calc 1 . .
C C3 0.1029(2) 0.7831(4) 0.39137(11) 0.0410(5) Uani d 1 . .
H H3 0.047601 0.911604 0.381886 0.049 Uiso calc 1 . .
C C4 0.0713(2) 0.6005(4) 0.42947(10) 0.0413(5) Uani d 1 . .
H H4 -0.004767 0.607332 0.445818 0.050 Uiso calc 1 . .
C C5 0.1526(2) 0.4085(4) 0.44320(10) 0.0417(5) Uani d 1 . .
H H5 0.131217 0.286301 0.468878 0.050 Uiso calc 1 . .
C C6 0.2663(2) 0.3973(4) 0.41872(10) 0.0349(4) Uani d 1 . .
H H6 0.320883 0.267589 0.427841 0.042 Uiso calc 1 . .
C C7 0.41709(17) 0.5678(3) 0.35307(8) 0.0267(4) Uani d 1 . .
C C8 0.42359(17) 0.4086(3) 0.29632(8) 0.0274(4) Uani d 1 . .
C C9 0.63595(17) 0.9720(3) 0.42991(8) 0.0300(4) Uani d 1 . .
O O2W -0.03563(18) -0.1447(4) 0.22900(11) 0.0613(5) Uani d 1 . .
H H2WA -0.1165(10) -0.148(6) 0.2234(19) 0.081(11) Uiso d 1 . .
H H2WB -0.016(4) -0.283(3) 0.2415(19) 0.088(12) Uiso d 1 . .
H H3A 0.7214(14) 1.202(4) 0.4853(13) 0.044(7) Uiso d 1 . .
H H3B 0.5869(19) 1.153(4) 0.4977(11) 0.046(7) Uiso d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Zn1 0.02673(16) 0.03423(18) 0.02422(16) -0.00090(9) 0.01046(10) -0.00270(9)
S1 0.0263(2) 0.0425(3) 0.0332(2) -0.00429(17) 0.00958(17) -0.00229(18)
O1 0.0305(7) 0.0431(7) 0.0263(6) -0.0046(5) 0.0078(5) -0.0097(5)
O1W 0.0379(8) 0.0392(8) 0.0795(12) -0.0112(7) 0.0243(8) -0.0157(8)
O2 0.0345(7) 0.0385(7) 0.0324(7) -0.0053(6) 0.0155(5) -0.0094(6)
N1 0.0258(7) 0.0354(8) 0.0211(7) -0.0024(6) 0.0070(5) -0.0035(6)
N2 0.0296(8) 0.0430(9) 0.0260(7) -0.0071(6) 0.0091(6) -0.0111(6)
N3 0.0385(10) 0.0562(12) 0.0412(10) -0.0172(8) 0.0145(8) -0.0212(9)
C1 0.0244(8) 0.0367(9) 0.0208(7) -0.0034(7) 0.0058(6) -0.0052(7)
C2 0.0327(9) 0.0378(10) 0.0319(9) 0.0002(8) 0.0071(7) 0.0019(8)
C3 0.0300(10) 0.0527(12) 0.0403(11) 0.0087(9) 0.0066(8) -0.0028(9)
C4 0.0290(9) 0.0630(13) 0.0349(10) -0.0016(9) 0.0137(8) -0.0040(9)
C5 0.0421(11) 0.0508(12) 0.0364(10) -0.0075(9) 0.0181(9) 0.0036(9)
C6 0.0357(10) 0.0388(10) 0.0324(9) 0.0021(8) 0.0115(8) 0.0030(8)
C7 0.0261(8) 0.0335(9) 0.0212(8) -0.0021(7) 0.0064(6) -0.0014(7)
C8 0.0307(9) 0.0309(9) 0.0215(8) -0.0005(7) 0.0069(6) -0.0004(7)
C9 0.0289(8) 0.0377(10) 0.0237(8) -0.0021(7) 0.0060(6) -0.0012(7)
O2W 0.0398(10) 0.0780(14) 0.0641(12) -0.0045(9) 0.0040(8) 0.0210(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_refln_index_h
_diffrn_refln_index_k
_diffrn_refln_index_l
0 0 2
0 0 -2
0 0 -3
0 0 3
0 0 4
0 0 5
0 0 6
0 0 7
0 0 8
0 0 8
0 0 9
0 0 9
0 0 10
0 0 10
0 0 11
0 0 11
0 0 11
0 0 12
0 0 12
0 0 13
0 0 14
0 0 15
0 0 16
0 0 16
0 0 17
0 0 17
0 0 18
0 0 18
0 0 19
0 0 20
0 0 20
0 0 21
0 0 21
0 0 22
0 0 23
0 0 23
0 0 24
0 0 25
0 -1 0
0 -1 0
0 -1 0
0 -1 0
0 -1 1
0 -1 1
0 -1 1
0 -1 -1
0 -1 1
0 -1 2
0 -1 -2
0 -1 -3
0 -1 3
0 -1 -4
0 -1 4
0 1 4
0 -1 4
0 -1 5
0 -1 5
0 1 5
0 -1 -5
0 -1 5
0 -1 6
0 1 6
0 -1 -6
0 -1 6
0 -1 6
0 -1 7
0 -1 -7
0 1 7
0 -1 7
0 -1 7
0 -1 8
0 -1 -8
0 1 8
0 -1 8
0 -1 8
0 -1 9
0 1 9
0 -1 -9
0 1 9
0 -1 9
0 -1 9
0 -1 10
0 -1 10
0 1 10
0 1 10
0 -1 11
0 1 11
0 1 11
0 1 12
0 -1 12
0 1 13
0 1 13
0 -1 13
0 1 14
0 1 14
0 -1 15
0 -1 15
0 -1 -15
0 1 15
0 -1 15
0 -1 16
0 -1 -16
0 -1 16
0 1 16
0 -1 16
0 1 17
0 -1 17
0 -1 -17
0 -1 17
0 -1 17
0 -1 18
0 -1 18
0 1 18
0 -1 -18
0 -1 -19
0 1 19
0 -1 19
0 -1 19
0 -1 -20
0 1 20
0 -1 20
0 1 20
0 -1 20
0 -1 21
0 1 21
0 1 21
0 1 21
0 -1 21
0 1 22
0 -1 22
0 1 22
0 -1 22
0 1 22
0 1 23
0 -1 23
0 1 23
0 -1 24
0 1 24
0 -1 25
0 -2 0
0 -2 0
0 -2 1
0 -2 1
0 -2 -1
0 -2 -1
0 -2 2
0 -2 2
0 -2 -2
0 -2 2
0 -2 3
0 -2 3
0 -2 3
0 -2 -3
0 -2 3
0 -2 4
0 -2 -4
0 -2 4
0 -2 4
0 -2 4
0 -2 5
0 -2 5
0 -2 -5
0 -2 6
0 -2 -6
0 -2 6
0 -2 -7
0 -2 7
0 -2 8
0 -2 -8
0 -2 8
0 -2 9
0 -2 -9
0 -2 10
0 -2 -10
0 -2 -11
0 -2 11
0 2 11
0 2 12
0 -2 12
0 2 13
0 -2 13
0 -2 -14
0 -2 14
0 -2 14
0 -2 14
0 2 14
0 -2 15
0 -2 -15
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11 0 9
11 0 10
-11 0 -10
-11 -1 18
-11 -1 17
-11 -1 16
-11 -1 15
-11 1 15
-11 1 14
-11 -1 14
-11 1 14
-11 1 13
-11 -1 13
-11 1 13
-11 1 12
-11 1 12
-11 -1 12
11 -1 -12
-11 1 12
-11 1 11
-11 1 11
-11 -1 11
11 -1 -11
-11 1 11
-11 1 10
-11 1 10
-11 -1 10
-11 1 10
-11 1 9
-11 -1 9
-11 1 9
-11 1 8
-11 -1 8
-11 1 8
-11 1 7
-11 -1 7
-11 1 7
-11 1 6
-11 -1 6
-11 1 6
-11 1 5
-11 -1 5
-11 1 5
-11 1 4
-11 -1 4
-11 1 3
-11 -1 3
-11 1 2
-11 -1 2
-11 1 1
-11 -1 1
11 -1 -1
-11 1 0
-11 -1 0
11 -1 0
-11 1 -1
-11 -1 -1
11 -1 1
-11 1 -2
-11 -1 -2
11 -1 2
11 1 3
11 -1 3
-11 1 -3
-11 -1 -3
11 -1 3
11 1 4
11 -1 4
-11 -1 -4
11 -1 4
11 1 5
11 -1 5
-11 -1 -5
11 1 6
11 -1 6
-11 -1 -6
11 1 7
11 -1 7
11 1 8
11 -1 8
11 -1 9
-11 -1 -9
-11 -2 16
-11 2 16
-11 2 15
-11 -2 15
-11 2 15
-11 2 14
-11 -2 14
-11 2 14
-11 2 13
-11 -2 13
-11 2 13
-11 2 12
-11 -2 12
-11 -2 12
-11 2 12
-11 2 11
-11 -2 11
-11 2 11
-11 2 10
-11 -2 10
11 -2 -10
-11 2 10
-11 2 9
-11 -2 9
11 -2 -9
-11 2 9
-11 2 8
-11 -2 8
11 -2 -8
-11 2 8
-11 -2 7
11 -2 -7
-11 -2 6
11 -2 -6
-11 2 6
-11 -2 5
11 -2 -5
-11 -2 4
11 -2 -4
-11 -2 3
11 -2 -3
-11 -2 2
11 -2 -2
-11 -2 1
11 -2 -1
-11 -2 0
11 -2 0
11 -2 1
-11 -2 -1
11 -2 1
11 -2 2
-11 -2 -2
11 -2 2
11 -2 3
-11 -2 -3
-11 -2 -3
11 -2 3
11 -2 4
-11 -2 -4
-11 -2 -4
-11 -2 -4
11 -2 4
11 -2 5
-11 -2 -5
-11 -2 -5
11 -2 6
-11 -2 -6
11 -2 7
-11 -2 -7
-11 3 13
-11 3 12
-11 -3 11
-11 3 11
-11 -3 10
-11 -3 10
-11 3 10
-11 -3 9
-11 -3 9
11 -3 -9
-11 3 9
-11 -3 8
-11 -3 8
11 -3 -8
-11 3 8
-11 -3 7
-11 -3 7
11 -3 -7
-11 3 7
-11 -3 6
-11 -3 6
11 -3 -6
-11 -3 5
-11 -3 5
11 -3 -5
-11 -3 4
-11 -3 4
11 -3 -4
-11 -3 3
-11 -3 3
11 -3 -3
-11 -3 2
-11 -3 2
11 -3 -2
-11 -3 1
-11 -3 1
11 -3 -1
-11 -3 0
-11 -3 0
11 -3 0
-11 -3 -1
-11 -3 -1
11 -3 1
-11 -3 -2
-11 -3 -2
11 -3 2
-11 -3 -3
11 -3 3
-12 0 14
-12 0 13
-12 0 12
12 0 -12
-12 0 11
-12 0 10
-12 0 9
-12 0 8
-12 0 7
-12 0 6
-12 0 5
-12 0 4
-12 0 3
-12 0 2
-12 0 1
-12 0 0
12 0 0
-12 0 -1
12 0 1
12 0 2
-12 0 -2
12 0 2
12 0 3
-12 0 -3
12 0 4
12 0 5
12 0 6
-12 -1 14
-12 -1 13
-12 -1 12
-12 -1 11
12 -1 -11
-12 -1 10
12 -1 -10
-12 -1 9
12 -1 -9
-12 -1 8
12 -1 -8
-12 -1 7
12 -1 -7
-12 -1 6
12 -1 -6
-12 -1 5
12 -1 -5
-12 -1 4
12 -1 -4
-12 -1 3
12 -1 -3
-12 -1 2
12 -1 -2
-12 -1 1
12 -1 -1
-12 -1 0
12 -1 0
12 1 1
12 -1 1
-12 -1 -1
12 -1 1
12 1 2
12 -1 2
-12 -1 -2
12 -1 2
12 -1 3
-12 -1 -3
12 -1 4
-12 -1 -4
12 -1 5
-12 -2 12
-12 -2 11
-12 -2 10
-12 -2 10
12 -2 -10
-12 -2 9
12 -2 -9
-12 -2 8
12 -2 -8
-12 -2 7
12 -2 -7
-12 -2 6
12 -2 -6
-12 -2 5
12 -2 -5
-12 -2 4
12 -2 -4
-12 -2 3
12 -2 -3
12 -2 -2
-12 -2 2
12 -2 -2
12 -2 -1
-12 -2 1
12 -2 -1
12 -2 0
-12 -2 0
12 -2 0
-12 -2 -1
12 -2 1
12 -2 2
-12 -2 -2
-12 -2 -3
-12 -3 5
-12 -3 4
12 -3 -4
-12 -3 3
12 -3 -3
13 0 -9
13 0 -8
13 0 -7
13 0 -6
13 0 -5
13 0 -4
13 0 -3
13 0 -2
13 0 -2
13 0 -1
-13 -1 7
13 -1 -7
-13 -1 6
13 -1 -6
-13 -1 5
13 -1 -5
-13 -1 4
13 -1 -4
13 1 -4
-13 -1 3
13 -1 -3
13 1 -3
13 -1 -2
-13 -1 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Zn1 S1 . 2_645 103.41(4) ?
O1 Zn1 O1W . . 97.37(7) ?
O1 Zn1 O2 . 2_645 97.49(6) ?
O1 Zn1 N1 . 2_645 130.72(6) ?
O1W Zn1 S1 . 2_645 101.83(6) ?
O1W Zn1 O2 . 2_645 87.34(7) ?
O1W Zn1 N1 . 2_645 130.60(7) ?
O2 Zn1 S1 2_645 2_645 155.77(4) ?
O2 Zn1 N1 2_645 2_645 77.11(5) ?
N1 Zn1 S1 2_645 2_645 79.98(4) ?
C9 S1 Zn1 . 2_655 95.78(6) ?
C8 O1 Zn1 . . 110.63(11) ?
Zn1 O1W H1WA . . 133(2) ?
Zn1 O1W H1WB . . 117(2) ?
H1WA O1W H1WB . . 107(3) ?
C8 O2 Zn1 . 2_655 113.71(11) ?
N2 N1 Zn1 . 2_655 124.33(11) ?
C7 N1 Zn1 . 2_655 115.78(12) ?
C7 N1 N2 . . 119.72(15) ?
C9 N2 N1 . . 112.18(15) ?
C9 N3 H3A . . 115.1(18) ?
C9 N3 H3B . . 118.7(18) ?
H3A N3 H3B . . 125(3) ?
C2 C1 C6 . . 119.74(17) ?
C2 C1 C7 . . 120.16(17) ?
C6 C1 C7 . . 120.10(17) ?
C1 C2 H2 . . 120.0 ?
C3 C2 C1 . . 120.07(19) ?
C3 C2 H2 . . 120.0 ?
C2 C3 H3 . . 119.9 ?
C2 C3 C4 . . 120.2(2) ?
C4 C3 H3 . . 119.9 ?
C3 C4 H4 . . 119.9 ?
C5 C4 C3 . . 120.11(19) ?
C5 C4 H4 . . 119.9 ?
C4 C5 H5 . . 119.9 ?
C4 C5 C6 . . 120.1(2) ?
C6 C5 H5 . . 119.9 ?
C1 C6 H6 . . 120.1 ?
C5 C6 C1 . . 119.77(19) ?
C5 C6 H6 . . 120.1 ?
N1 C7 C1 . . 126.26(16) ?
N1 C7 C8 . . 113.11(15) ?
C1 C7 C8 . . 120.49(15) ?
O1 C8 C7 . . 116.67(15) ?
O2 C8 O1 . . 124.32(16) ?
O2 C8 C7 . . 118.99(16) ?
N2 C9 S1 . . 127.08(14) ?
N2 C9 N3 . . 115.87(17) ?
N3 C9 S1 . . 117.02(14) ?
H2WA O2W H2WB . . 102(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 S1 2_645 2.3907(5) ?
Zn1 O1 . 2.0052(13) ?
Zn1 O1W . 2.0350(15) ?
Zn1 O2 2_645 2.0976(13) ?
Zn1 N1 2_645 2.1042(15) ?
S1 C9 . 1.7402(18) ?
O1 C8 . 1.270(2) ?
O1W H1WA . 0.843(10) ?
O1W H1WB . 0.844(10) ?
O2 C8 . 1.245(2) ?
N1 N2 . 1.365(2) ?
N1 C7 . 1.284(2) ?
N2 C9 . 1.328(2) ?
N3 C9 . 1.339(3) ?
N3 H3A . 0.847(10) ?
N3 H3B . 0.856(10) ?
C1 C2 . 1.389(3) ?
C1 C6 . 1.392(3) ?
C1 C7 . 1.475(2) ?
C2 H2 . 0.9300 ?
C2 C3 . 1.382(3) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.385(3) ?
C4 H4 . 0.9300 ?
C4 C5 . 1.380(3) ?
C5 H5 . 0.9300 ?
C5 C6 . 1.391(3) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.506(2) ?
O2W H2WA . 0.838(10) ?
O2W H2WB . 0.840(10) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H1WA O2W . 0.843(10) 2.023(17) 2.809(3) 155(3) yes
O1W H1WB S1 2_635 0.844(10) 2.330(11) 3.1718(17) 175(3) yes
O2W H2WA O1 2_545 0.838(10) 2.187(13) 3.011(2) 168(4) yes
O2W H2WB O2W 2_545 0.840(10) 2.176(10) 3.0162(14) 178(4) yes
N3 H3B N2 3_676 0.856(10) 2.280(13) 3.106(2) 162(2) yes
N3 H3A Cg 3_676 0.850(10) 2.61(3) 3.173(2) 125(2) yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Zn1 S1 C9 N2 2_655 . . . 8.01(18) ?
Zn1 S1 C9 N3 2_655 . . . -174.01(16) ?
Zn1 O1 C8 O2 . . . . -9.7(2) ?
Zn1 O1 C8 C7 . . . . 168.47(12) ?
Zn1 O2 C8 O1 2_655 . . . 165.62(15) ?
Zn1 O2 C8 C7 2_655 . . . -12.5(2) ?
Zn1 N1 N2 C9 2_655 . . . -3.3(2) ?
Zn1 N1 C7 C1 2_655 . . . -173.36(14) ?
Zn1 N1 C7 C8 2_655 . . . 2.2(2) ?
N1 N2 C9 S1 . . . . -4.4(2) ?
N1 N2 C9 N3 . . . . 177.57(17) ?
N1 C7 C8 O1 . . . . -171.16(16) ?
N1 C7 C8 O2 . . . . 7.1(2) ?
N2 N1 C7 C1 . . . . 2.1(3) ?
N2 N1 C7 C8 . . . . 177.66(15) ?
C1 C2 C3 C4 . . . . 1.1(3) ?
C1 C7 C8 O1 . . . . 4.7(3) ?
C1 C7 C8 O2 . . . . -176.99(17) ?
C2 C1 C6 C5 . . . . 0.3(3) ?
C2 C1 C7 N1 . . . . 71.5(2) ?
C2 C1 C7 C8 . . . . -103.8(2) ?
C2 C3 C4 C5 . . . . -0.6(3) ?
C3 C4 C5 C6 . . . . -0.1(3) ?
C4 C5 C6 C1 . . . . 0.3(3) ?
C6 C1 C2 C3 . . . . -1.0(3) ?
C6 C1 C7 N1 . . . . -109.7(2) ?
C6 C1 C7 C8 . . . . 75.0(2) ?
C7 N1 N2 C9 . . . . -178.26(17) ?
C7 C1 C2 C3 . . . . 177.80(18) ?
C7 C1 C6 C5 . . . . -178.50(17) ?