# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ov_zn-3_auto
_database_code_depnum_ccdc_archive 'CCDC 2285702'
loop_
_audit_author_name
_audit_author_address
'RAJESH PRATAP'
;BANARAS HINDU UNIVERSITY VARANASI  UTTAR PRADESH  INDIA 
India
;
_audit_update_record             
;
2024-11-05 deposited with the CCDC.	2024-11-07 downloaded from the CCDC.
;
_audit_creation_date             2024-09-24
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2024.09.15 svn.r80dc2fcf for OlexSys, GUI svn.r6697)
;
_chemical_formula_moiety         'C26 H22 N2 O4 S2 Zn'
_chemical_formula_sum            'C26 H22 N2 O4 S2 Zn'
_chemical_formula_weight         556.003
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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

_symmetry_Int_Tables_number      14
_cell_length_a                   12.9159(2)
_cell_length_b                   13.4516(2)
_cell_length_c                   14.7014(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.134(2)
_cell_angle_gamma                90
_cell_volume                     2453.61(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    49507
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.9570
_cell_measurement_theta_min      2.2220
_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
_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
_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
_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)
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_data_collection       'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_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_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.0349
_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
_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)
;
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_
_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_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_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) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zn-4_auto
_database_code_depnum_ccdc_archive 'CCDC 2285733'
loop_
_audit_author_name
_audit_author_address
'RAJESH PRATAP'
;BANARAS HINDU UNIVERSITY VARANASI  UTTAR PRADESH  INDIA 
India
;
_audit_update_record             
;
2024-11-06 deposited with the CCDC.	2024-11-07 downloaded from the CCDC.
;
_audit_creation_date             2024-09-24
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2024.09.15 svn.r80dc2fcf for OlexSys, GUI svn.r6697)
;
_chemical_formula_moiety         'C26 H22 N2 O4 S2 Zn, 1[CH4O]'
_chemical_formula_sum            'C27 H26 N2 O5 S2 Zn1'
_chemical_formula_weight         588.046
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.2760(6)
_cell_length_b                   17.4923(9)
_cell_length_c                   15.1911(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.384(7)
_cell_angle_gamma                90
_cell_volume                     2826.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10548
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.8950
_cell_measurement_theta_min      2.7220
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72909
_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    1.382
_exptl_crystal_description       block
_exptl_crystal_F_000             1219.043
_exptl_crystal_size_max          0.028
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.023
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.9980
_diffrn_reflns_Laue_measured_fraction_max 0.9980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26291
_diffrn_reflns_point_group_measured_fraction_full 0.9980
_diffrn_reflns_point_group_measured_fraction_max 0.9980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.220
_diffrn_reflns_theta_min         2.73
_diffrn_detector_type            HyPix3000
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  24.00   0.50    4.11    --  -11.14-101.00-131.00   56
  2  ω    -44.00 -19.00   0.50    4.11    --  -11.14 101.00 -27.00   50
  3  ω      0.00  26.00   0.50    4.11    --   11.77-101.00-131.00   52
  4  ω    -79.00 -38.00   0.50    4.11    --  -11.14 -19.00 150.00   82
  5  ω    -23.00  23.00   0.50    4.11    --  -11.14 -99.00  90.00   92
  6  ω    -71.00 -42.00   0.50    4.11    --  -11.14 -38.00-120.00   58
  7  ω    -26.00  23.00   0.50    4.11    --  -11.14 -99.00 -90.00   98
  8  ω    -31.00  -6.00   0.50    4.11    --  -11.14 -19.00 150.00   50
  9  ω    -77.00 -40.00   0.50    4.11    --  -11.14 -38.00  90.00   74
 10  ω    -26.00  -1.00   0.50    4.11    --  -11.14 -99.00-150.00   50
 11  ω    -19.00  22.00   0.50    4.11    --   11.77 -38.00 -60.00   82
 12  ω    -61.00   1.00   0.50    4.11    --   11.77 -19.00-120.00  124
 13  ω     11.00  36.00   0.50    4.11    --   11.77-125.00-180.00   50
 14  ω     26.00  57.00   0.50    4.11    --   11.77-125.00 -30.00   62
 15  ω     50.00  77.00   0.50    4.11    --   11.77  38.00  30.00   54
 16  ω    -60.00  -3.00   0.50    4.11    --   11.77 -19.00 -60.00  114
 17  ω      8.00  33.00   0.50    4.11    --   11.77 -57.00 -60.00   50
 18  ω    -30.00 -16.00   0.50    4.11    --   11.77 -57.00 -60.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -12
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              -7
_reflns_number_gt                2938
_reflns_number_total             4423
_reflns_threshold_expression     I>=2u(I)
_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)'
_refine_diff_density_max         0.5600
_refine_diff_density_min         -0.4808
_refine_diff_density_rms         0.0894
_refine_ls_d_res_high            0.8737
_refine_ls_d_res_low             7.4655
_refine_ls_goodness_of_fit_ref   1.0321
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4423
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.0291
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0844P)²+0.8419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1561
_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. Rigid body (RIGU) restrains
 C14, C15, O4, O3, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: O5(0.333333) C27(0.5) C30(0.5) O29(0.5) H27(0.5) H30a(0.5)
 H30b(0.5) H30c(0.5) H27a(0.5) H27b(0.5)
 Fixed Uiso: C30(0.112989) C27(0.156958) O29(0.192147) C28(0.05)
4.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C23(H23), C18(H18), C20(H20), C5(H5), C4(H4), C19(H19), C26(H26),
 C2(H2), C10(H10), C24(H24), C25(H25), C3(H3), C13(H13), C12(H12), C11(H11)
4.b Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C16(H16a,H16b,H16c)
;
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
_atom_site_refinement_flags_adp
Zn1 Zn 0.27309(4) 0.62885(3) 0.56085(3) 0.0556(2) Uani 1.000000 . .
S2 S 0.25200(11) 0.63392(7) 0.70729(9) 0.0679(4) Uani 1.000000 . .
S1 S 0.35947(11) 0.72343(8) 0.49866(8) 0.0715(4) Uani 1.000000 . .
O1 O 0.4885(3) 0.59717(18) 0.6383(2) 0.0709(9) Uani 1.000000 . .
N1 N 0.2547(3) 0.51499(19) 0.5116(2) 0.0547(9) Uani 1.000000 . .
O2 O 0.6812(3) 0.6204(2) 0.7319(3) 0.0886(11) Uani 1.000000 . .
N2 N 0.0903(3) 0.6285(2) 0.4564(3) 0.0593(10) Uani 1.000000 . .
C22 C 0.0501(4) 0.5593(3) 0.4190(3) 0.0574(11) Uani 1.000000 . .
C21 C 0.1411(4) 0.4962(3) 0.4504(3) 0.0554(11) Uani 1.000000 . .
C6 C 0.5585(4) 0.7269(3) 0.6719(3) 0.0553(11) Uani 1.000000 . .
C7 C 0.5688(4) 0.6432(3) 0.6770(3) 0.0606(12) Uani 1.000000 . .
O3 O 0.1685(5) 0.6639(3) 0.9257(3) 0.1379(15) Uani 1.000000 . U
C17 C 0.3406(5) 0.4598(3) 0.5406(4) 0.0722(13) Uani 1.000000 . .
H17 H 0.4185(5) 0.4725(3) 0.5834(4) 0.0867(16) Uiso 1.000000 R .
C14 C 0.0770(4) 0.7005(3) 0.7740(4) 0.0774(13) Uani 1.000000 . U
C23 C -0.0679(5) 0.5512(3) 0.3526(3) 0.0715(14) Uani 1.000000 . .
H23 H -0.0949(5) 0.5035(3) 0.3269(3) 0.0858(16) Uiso 1.000000 R .
C1 C 0.4676(4) 0.7658(3) 0.5985(3) 0.0619(12) Uani 1.000000 . .
C9 C 0.1405(4) 0.7055(3) 0.7077(4) 0.0681(13) Uani 1.000000 . .
O4 O 0.0550(6) 0.5776(3) 0.8283(3) 0.1502(19) Uani 1.000000 . U
C18 C 0.3200(5) 0.3848(3) 0.5106(4) 0.0789(15) Uani 1.000000 . .
H18 H 0.3822(5) 0.3479(3) 0.5324(4) 0.0946(18) Uiso 1.000000 R .
C15 C 0.0980(5) 0.6394(4) 0.8401(5) 0.0920(14) Uani 1.000000 . U
C20 C 0.1153(5) 0.4224(3) 0.4184(3) 0.0727(14) Uani 1.000000 . .
H20 H 0.0364(5) 0.4104(3) 0.3766(3) 0.0873(16) Uiso 1.000000 R .
C5 C 0.6425(4) 0.7703(3) 0.7438(3) 0.0694(13) Uani 1.000000 . .
H5 H 0.7037(4) 0.7450(3) 0.7914(3) 0.0833(16) Uiso 1.000000 R .
C4 C 0.6378(5) 0.8468(4) 0.7464(4) 0.0835(16) Uani 1.000000 . .
H4 H 0.6943(5) 0.8737(4) 0.7953(4) 0.1002(19) Uiso 1.000000 R .
C19 C 0.2046(6) 0.3668(3) 0.4474(4) 0.0820(16) Uani 1.000000 . .
H19 H 0.1875(6) 0.3172(3) 0.4247(4) 0.0983(19) Uiso 1.000000 R .
C26 C 0.0163(4) 0.6885(3) 0.4266(4) 0.0733(14) Uani 1.000000 . .
H26 H 0.0457(4) 0.7364(3) 0.4507(4) 0.0879(17) Uiso 1.000000 R .
C2 C 0.4669(5) 0.8449(3) 0.6055(4) 0.0817(15) Uani 1.000000 . .
H2 H 0.4072(5) 0.8725(3) 0.5592(4) 0.0980(18) Uiso 1.000000 R .
C10 C 0.1189(5) 0.7671(3) 0.6493(4) 0.0870(16) Uani 1.000000 . .
H10 H 0.1644(5) 0.7732(3) 0.6087(4) 0.1044(19) Uiso 1.000000 R .
C24 C -0.1451(5) 0.6139(4) 0.3246(4) 0.0834(16) Uani 1.000000 . .
H24 H -0.2252(5) 0.6087(4) 0.2811(4) 0.1000(19) Uiso 1.000000 R .
C25 C -0.1025(5) 0.6832(4) 0.3613(4) 0.0867(16) Uani 1.000000 . .
H25 H -0.1525(5) 0.7265(4) 0.3429(4) 0.1041(19) Uiso 1.000000 R .
C3 C 0.5507(6) 0.8843(3) 0.6777(5) 0.0913(18) Uani 1.000000 . .
H3 H 0.5472(6) 0.9373(3) 0.6791(5) 0.110(2) Uiso 1.000000 R .
C13 C -0.0068(6) 0.7562(4) 0.7765(5) 0.0959(18) Uani 1.000000 . .
H13 H -0.0470(6) 0.7532(4) 0.8209(5) 0.115(2) Uiso 1.000000 R .
C12 C -0.0327(6) 0.8150(5) 0.7165(6) 0.116(2) Uani 1.000000 . .
H12 H -0.0913(6) 0.8516(5) 0.7192(6) 0.139(3) Uiso 1.000000 R .
C11 C 0.0270(6) 0.8218(3) 0.6509(5) 0.107(2) Uani 1.000000 . .
H11 H 0.0070(6) 0.8618(3) 0.6081(5) 0.128(2) Uiso 1.000000 R .
C8 C 0.7016(6) 0.5376(3) 0.7434(5) 0.117(2) Uani 1.000000 . .
H8a H 0.689(4) 0.5145(5) 0.6836(6) 0.175(3) Uiso 1.000000 GR .
H8b H 0.7861(15) 0.5279(3) 0.783(3) 0.175(3) Uiso 1.000000 GR .
H8c H 0.644(3) 0.5162(5) 0.771(3) 0.175(3) Uiso 1.000000 GR .
C16 C 0.1894(9) 0.6106(6) 0.9992(6) 0.179(3) Uani 1.000000 . U
H16a H 0.1101(10) 0.594(3) 1.003(3) 0.268(5) Uiso 1.000000 GR .
H16b H 0.234(6) 0.567(2) 0.987(3) 0.268(5) Uiso 1.000000 GR .
H16c H 0.238(6) 0.6341(14) 1.0569(9) 0.268(5) Uiso 1.000000 GR .


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 S2 2.3160(14) . y
Zn1 S1 2.2780(13) . y
Zn1 O1 2.386(3) . y
Zn1 N1 2.113(3) . y
Zn1 N2 2.144(3) . y
S2 C9 1.775(5) . ?
S1 C1 1.763(5) . ?
O1 C7 1.209(5) . ?
N1 C21 1.350(5) . ?
N1 C17 1.334(5) . ?
O2 C7 1.326(5) . ?
O2 C8 1.469(6) . ?
N2 C22 1.350(5) . ?
N2 C26 1.324(5) . ?
C22 C21 1.475(6) . ?
C22 C23 1.384(6) . ?
C21 C20 1.376(6) . ?
C6 C7 1.467(6) . ?
C6 C1 1.414(6) . ?
C6 C5 1.408(6) . ?
O3 C15 1.349(7) . ?
O3 C16 1.414(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(6) . ?
C14 C9 1.420(7) . ?
C14 C15 1.432(8) . ?
C14 C13 1.366(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.376(7) . ?
C1 C2 1.389(6) . ?
C9 C10 1.366(7) . ?
O4 C15 1.174(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(7) . ?
C20 H20 0.9300 . ?
C20 C19 1.364(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.340(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.343(7) . ?
C19 H19 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.380(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.416(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.354(7) . ?
C25 H25 0.9300 . ?
C3 H3 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.340(8) . ?
C12 H12 0.9300 . ?
C12 C11 1.381(9) . ?
C11 H11 0.9300 . ?
C8 H8a 0.9600 . ?
C8 H8b 0.9600 . ?
C8 H8c 0.9600 . ?
C16 H16a 0.9600 . ?
C16 H16b 0.9600 . ?
C16 H16c 0.9600 . ?

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
S1 Zn1 S2 124.40(5) . . y
O1 Zn1 S2 87.00(9) . . y
O1 Zn1 S1 82.39(9) . . y
N1 Zn1 S2 110.31(10) . . y
N1 Zn1 S1 122.86(10) . . y
N1 Zn1 O1 85.40(12) . . y
N2 Zn1 S2 109.36(10) . . y
N2 Zn1 S1 97.66(10) . . y
N2 Zn1 O1 159.29(13) . . y
N2 Zn1 N1 77.16(14) . . y
C9 S2 Zn1 109.18(18) . . ?
C1 S1 Zn1 102.56(16) . . ?
C7 O1 Zn1 124.1(3) . . ?
C21 N1 Zn1 115.6(3) . . ?
C17 N1 Zn1 126.1(3) . . ?
C17 N1 C21 118.1(4) . . ?
C8 O2 C7 116.8(4) . . ?
C22 N2 Zn1 114.9(3) . . ?
C26 N2 Zn1 126.4(3) . . ?
C26 N2 C22 118.8(4) . . ?
C21 C22 N2 115.7(4) . . ?
C23 C22 N2 120.4(4) . . ?
C23 C22 C21 123.8(4) . . ?
C22 C21 N1 116.1(4) . . ?
C20 C21 N1 120.8(4) . . ?
C20 C21 C22 123.0(4) . . ?
C1 C6 C7 123.1(4) . . ?
C5 C6 C7 118.4(4) . . ?
C5 C6 C1 118.4(4) . . ?
O2 C7 O1 120.7(4) . . ?
C6 C7 O1 127.2(4) . . ?
C6 C7 O2 112.1(4) . . ?
C16 O3 C15 116.2(6) . . ?
H17 C17 N1 118.2(3) . . ?
C18 C17 N1 123.6(5) . . ?
C18 C17 H17 118.2(3) . . ?
C15 C14 C9 122.6(5) . . ?
C13 C14 C9 119.5(6) . . ?
C13 C14 C15 117.9(5) . . ?
H23 C23 C22 120.0(3) . . ?
C24 C23 C22 120.1(5) . . ?
C24 C23 H23 120.0(3) . . ?
C6 C1 S1 126.1(4) . . ?
C2 C1 S1 117.7(4) . . ?
C2 C1 C6 116.1(4) . . ?
C14 C9 S2 119.0(4) . . ?
C10 C9 S2 121.9(4) . . ?
C10 C9 C14 119.0(5) . . ?
H18 C18 C17 121.1(3) . . ?
C19 C18 C17 117.7(5) . . ?
C19 C18 H18 121.1(3) . . ?
C14 C15 O3 110.2(6) . . ?
O4 C15 O3 121.4(7) . . ?
O4 C15 C14 128.1(7) . . ?
H20 C20 C21 119.7(3) . . ?
C19 C20 C21 120.6(5) . . ?
C19 C20 H20 119.7(3) . . ?
H5 C5 C6 118.7(3) . . ?
C4 C5 C6 122.6(5) . . ?
C4 C5 H5 118.7(3) . . ?
H4 C4 C5 120.3(3) . . ?
C3 C4 C5 119.3(5) . . ?
C3 C4 H4 120.3(3) . . ?
C20 C19 C18 119.2(5) . . ?
H19 C19 C18 120.4(3) . . ?
H19 C19 C20 120.4(3) . . ?
H26 C26 N2 118.5(3) . . ?
C25 C26 N2 122.9(5) . . ?
C25 C26 H26 118.5(3) . . ?
H2 C2 C1 118.6(3) . . ?
C3 C2 C1 122.8(5) . . ?
C3 C2 H2 118.6(4) . . ?
H10 C10 C9 120.1(3) . . ?
C11 C10 C9 119.8(6) . . ?
C11 C10 H10 120.1(4) . . ?
H24 C24 C23 120.5(3) . . ?
C25 C24 C23 118.9(5) . . ?
C25 C24 H24 120.5(3) . . ?
C24 C25 C26 118.9(5) . . ?
H25 C25 C26 120.5(3) . . ?
H25 C25 C24 120.5(3) . . ?
C2 C3 C4 120.6(5) . . ?
H3 C3 C4 119.7(3) . . ?
H3 C3 C2 119.7(4) . . ?
H13 C13 C14 119.2(4) . . ?
C12 C13 C14 121.7(6) . . ?
C12 C13 H13 119.2(4) . . ?
H12 C12 C13 119.7(4) . . ?
C11 C12 C13 120.5(6) . . ?
C11 C12 H12 119.7(4) . . ?
C12 C11 C10 119.3(6) . . ?
H11 C11 C10 120.4(4) . . ?
H11 C11 C12 120.4(4) . . ?
H8a C8 O2 109.5 . . ?
H8b C8 O2 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 O2 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H16a C16 O3 109.5 . . ?
H16b C16 O3 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 O3 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?

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 O1 C7 O2 168.4(3) . . . . ?
Zn1 O1 C7 C6 -11.3(4) . . . . ?
Zn1 N1 C21 C22 6.1(3) . . . . ?
Zn1 N1 C21 C20 -175.6(3) . . . . ?
Zn1 N1 C17 C18 175.3(4) . . . . ?
Zn1 N2 C22 C21 -4.5(3) . . . . ?
Zn1 N2 C22 C23 178.3(3) . . . . ?
Zn1 N2 C26 C25 -177.5(4) . . . . ?
S2 C9 C14 C15 -0.9(5) . . . . ?
S2 C9 C14 C13 178.5(4) . . . . ?
S2 C9 C10 C11 178.6(4) . . . . ?
S1 C1 C6 C7 -4.3(5) . . . . ?
S1 C1 C6 C5 176.3(4) . . . . ?
S1 C1 C2 C3 -176.8(4) . . . . ?
O1 C7 O2 C8 -0.7(6) . . . . ?
O1 C7 C6 C1 -20.8(6) . . . . ?
O1 C7 C6 C5 158.6(5) . . . . ?
N1 C21 C22 N2 -1.0(4) . . . . ?
N1 C21 C22 C23 176.1(4) . . . . ?
N1 C21 C20 C19 -0.4(5) . . . . ?
N1 C17 C18 C19 -0.0(6) . . . . ?
O2 C7 C6 C1 159.4(4) . . . . ?
O2 C7 C6 C5 -21.1(5) . . . . ?
N2 C22 C21 C20 -179.3(4) . . . . ?
N2 C22 C23 C24 -0.3(5) . . . . ?
N2 C26 C25 C24 -1.2(6) . . . . ?
C22 C21 C20 C19 177.7(5) . . . . ?
C22 C23 C24 C25 1.6(6) . . . . ?
C21 C20 C19 C18 1.3(6) . . . . ?
C6 C1 C2 C3 1.5(5) . . . . ?
C6 C5 C4 C3 -0.6(6) . . . . ?
O3 C15 C14 C9 104.9(5) . . . . ?
O3 C15 C14 C13 -74.5(5) . . . . ?
C17 C18 C19 C20 -1.1(6) . . . . ?
C14 C9 C10 C11 -4.9(5) . . . . ?
C14 C13 C12 C11 -1.1(7) . . . . ?
C23 C24 C25 C26 -0.8(6) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
C9 C10 C11 C12 5.0(6) . . . . ?
C5 C4 C3 C2 0.2(6) . . . . ?
C10 C11 C12 C13 -2.0(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.721 0.000 0.500 253.4 29.0 '2 methanol'
2 0.097 0.100 0.124 9.5 0.0 ?
3 0.522 0.500 0.000 253.4 29.0 '2 methanol'
4 -0.097 0.900 0.876 9.5 0.0 ?
5 0.403 0.600 0.376 9.5 0.0 ?
6 0.597 0.400 0.624 9.5 0.0 ?

_smtbx_masks_void_probe_radius   1.1
_smtbx_masks_void_truncation_radius 1.1
_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.282
_oxdiff_exptl_absorpt_empirical_full_min 0.773
loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
O3 C14 0.001000 -0.008423 0.004283 0.010609
O3 O4 0.001000 0.014088 0.024173 0.005622
O3 C15 0.001000 0.004253 0.006000 -0.003242
O3 C16 0.001000 -0.003734 0.009616 0.000501
C14 O4 0.001000 -0.001990 0.010076 -0.007806
C14 C15 0.001000 -0.000107 0.003036 0.002993
O4 C15 0.001000 0.002200 -0.000386 -0.000454
C15 C16 0.001000 0.005141 -0.012673 -0.011862

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zn-2again_auto
_database_code_depnum_ccdc_archive 'CCDC 2286586'
loop_
_audit_author_name
_audit_author_address
'RAJESH PRATAP'
;BANARAS HINDU UNIVERSITY VARANASI  UTTAR PRADESH  INDIA 
India
;
_audit_update_record             
;
2024-11-04 deposited with the CCDC.	2024-11-07 downloaded from the CCDC.
;
_audit_creation_date             2023-08-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2019/2
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C22 H30 N2 O4 S2 Zn), H2 O'
_chemical_formula_sum            'C44 H62 N4 O9 S4 Zn2'
_chemical_formula_weight         1049.95
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S Zn'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.7007(3)
_cell_length_b                   16.6815(5)
_cell_length_c                   17.3948(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.253(3)
_cell_angle_gamma                90
_cell_volume                     2524.67(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18016
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.6920
_cell_measurement_theta_min      2.4970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67500
_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_absorpt_special_details   ?
_exptl_crystal_colour            'metallic whiteish colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.028
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.024
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29608
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.105
_diffrn_reflns_theta_min         2.613
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  -1.00   0.50    3.60    --  -11.38 -72.00  11.00  128
  2  ω     37.00  66.00   0.50    3.60    --   11.61-133.00 133.00   58
  3  ω      0.00  26.00   0.50    3.60    --   11.61 -48.00-175.00   52
  4  ω     23.00  68.00   0.50    3.60    --   11.61-137.00 -43.00   90
  5  ω    -56.00 -12.00   0.50    3.60    --   11.61 -48.00-175.00   88
  6  ω    -23.00   6.00   0.50    3.60    --  -11.38 -99.00-180.00   58
  7  ω    -28.00  -3.00   0.50    3.60    --  -11.38 -48.00-175.00   50
  8  ω    -65.00 -40.00   0.50    3.60    --  -11.38 -48.00-175.00   50
  9  ω    -22.00  20.00   0.50    3.60    --  -11.38 -99.00 150.00   84
 10  ω    -23.00  22.00   0.50    3.60    --  -11.38 -99.00 -90.00   90
 11  ω    -17.00   8.00   0.50    3.60    --  -11.38 -99.00-150.00   50
 12  ω    -23.00  22.00   0.50    3.60    --  -11.38 -99.00 -30.00   90
 13  ω      0.00  64.00   0.50    3.60    --   11.61  38.00 150.00  128
 14  ω      2.00  28.00   0.50    3.60    --   11.61  38.00-150.00   52
 15  ω    -13.00  12.00   0.50    3.60    --   11.61 -38.00  30.00   50
 16  ω    -48.00 -22.00   0.50    3.60    --   11.61 -38.00  30.00   52
 17  ω    -40.00  14.00   0.50    3.60    --   11.61 -38.00 120.00  108
 18  ω     49.00  74.00   0.50    3.60    --   11.61  38.00-150.00   50
 19  ω    -60.00   5.00   0.50    3.60    --   11.61 -19.00 -90.00  130
 20  ω     16.00  43.00   0.50    3.60    --   11.61-125.00   0.00   54
 21  ω    -61.00 -48.50   0.50    3.60    --   11.61 -19.00 -30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0148067000
_diffrn_orient_matrix_UB_12      0.0049809000
_diffrn_orient_matrix_UB_13      0.0398554000
_diffrn_orient_matrix_UB_21      0.0637243000
_diffrn_orient_matrix_UB_22      0.0248320000
_diffrn_orient_matrix_UB_23      -0.0086395000
_diffrn_orient_matrix_UB_31      -0.0486477000
_diffrn_orient_matrix_UB_32      0.0341423000
_diffrn_orient_matrix_UB_33      0.0005146000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_full    0.890
_reflns_Friedel_fraction_max     0.808
_reflns_number_gt                6889
_reflns_number_total             9744
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Flack x determined using 2359 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         9744
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0658
_refine_ls_restrained_S_all      1.043
_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/[σ²(Fo²)+(0.1038P)²+0.0739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1786
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O9(H9A,H9B)
2.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C17(H17A,H17B), C39(H39A,H39B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C27(H27), C34(H34), C5(H5), C25(H25), C2(H2), C4(H4), C35(H35),
 C13(H13), C26(H26), C24(H24), C32(H32), C12(H12), C3(H3), C11(H11), C33(H33)
2.d Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C8(H8A,H8B,H8C), C19(H19A,H19B,
 H19C), C38(H38A,H38B,H38C), C16(H16A,H16B,H16C), C22(H22A,H22B,H22C), C44(H44A,
 H44B,H44C), C41(H41A,H41B,H41C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C),
 C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.45527(12) 0.43463(6) 0.54370(6) 0.0431(3) Uani 1 1 d . . . . .
Zn02 Zn 0.94966(12) 0.68170(6) -0.02038(6) 0.0450(3) Uani 1 1 d . . . . .
S2 S 0.2026(3) 0.43255(17) 0.57975(14) 0.0483(5) Uani 1 1 d . . . . .
S3 S 0.6993(3) 0.68254(18) -0.06165(16) 0.0551(6) Uani 1 1 d . . . . .
S1 S 0.5850(3) 0.32300(17) 0.50371(16) 0.0536(7) Uani 1 1 d . . . . .
S4 S 1.0861(3) 0.56969(17) 0.01430(17) 0.0567(7) Uani 1 1 d . . . . .
O3 O 0.4645(10) 0.2276(5) 0.6974(5) 0.073(2) Uani 1 1 d . . . . .
O7 O 0.9740(10) 0.4868(6) -0.1864(5) 0.074(2) Uani 1 1 d . . . . .
N3 N 0.9468(10) 0.7696(6) 0.0746(6) 0.059(2) Uani 1 1 d . . . . .
O1 O 0.7890(8) 0.1840(6) 0.3777(6) 0.080(2) Uani 1 1 d . . . . .
O5 O 1.2959(9) 0.4336(6) 0.1198(6) 0.083(3) Uani 1 1 d . . . . .
O8 O 0.9486(11) 0.6166(6) -0.1663(7) 0.096(4) Uani 1 1 d . . . . .
N1 N 0.5957(11) 0.5133(5) 0.6071(5) 0.056(2) Uani 1 1 d . . . . .
C28 C 1.0929(12) 0.5143(6) 0.1631(7) 0.053(3) Uani 1 1 d . . . . .
N4 N 1.0935(11) 0.7665(5) -0.0752(6) 0.059(2) Uani 1 1 d . . . . .
O4 O 0.4515(10) 0.3576(5) 0.6853(6) 0.081(3) Uani 1 1 d . . . . .
C14 C 0.2384(12) 0.2759(6) 0.6445(6) 0.049(2) Uani 1 1 d . . . . .
C15 C 0.3909(13) 0.2942(7) 0.6783(6) 0.054(3) Uani 1 1 d . . . . .
O2 O 0.8526(11) 0.3090(6) 0.3518(8) 0.104(4) Uani 1 1 d . . . . .
C36 C 0.7430(11) 0.5291(7) -0.1293(6) 0.049(2) Uani 1 1 d . . . . .
C9 C 0.1533(11) 0.3322(6) 0.5992(6) 0.044(2) Uani 1 1 d . . . . .
C23 C 1.0029(11) 0.5446(6) 0.1025(6) 0.044(2) Uani 1 1 d . . . . .
C10 C 0.0111(14) 0.3070(7) 0.5728(6) 0.062(3) Uani 1 1 d . . . . .
H10 H -0.047427 0.343222 0.544497 0.074 Uiso 1 1 calc R U . . .
N2 N 0.4617(11) 0.5280(5) 0.4567(6) 0.058(2) Uani 1 1 d . . . . .
C27 C 1.0283(15) 0.4920(7) 0.2328(7) 0.063(3) Uani 1 1 d . . . . .
H27 H 1.089538 0.469385 0.270999 0.076 Uiso 1 1 calc R U . . .
C31 C 0.6541(11) 0.5815(6) -0.0873(6) 0.047(2) Uani 1 1 d . . . . .
C29 C 1.2619(13) 0.5020(8) 0.1528(7) 0.060(3) Uani 1 1 d . . . . .
C1 C 0.4956(11) 0.3012(6) 0.4152(6) 0.044(2) Uani 1 1 d . . . . .
C37 C 0.8968(12) 0.5513(7) -0.1624(6) 0.050(2) Uani 1 1 d . . . . .
C6 C 0.5846(12) 0.2724(7) 0.3535(6) 0.053(3) Uani 1 1 d . . . . .
C34 C 0.5470(14) 0.4277(10) -0.1172(8) 0.075(4) Uani 1 1 d . . . . .
H34 H 0.512902 0.375370 -0.124303 0.090 Uiso 1 1 calc R U . . .
C5 C 0.5140(16) 0.2524(8) 0.2843(7) 0.069(3) Uani 1 1 d . . . . .
H5 H 0.571962 0.229393 0.245275 0.083 Uiso 1 1 calc R U . . .
C7 C 0.7573(13) 0.2580(7) 0.3639(7) 0.059(3) Uani 1 1 d . . . . .
C40 C 1.1220(15) 0.8266(9) -0.0141(9) 0.082(4) Uani 1 1 d . . . . .
H40A H 1.208008 0.808293 0.016963 0.098 Uiso 1 1 calc R U . . .
H40B H 1.152651 0.876419 -0.038318 0.098 Uiso 1 1 calc R U . . .
C25 C 0.7796(14) 0.5314(7) 0.1851(7) 0.063(3) Uani 1 1 d . . . . .
H25 H 0.674030 0.535836 0.192182 0.076 Uiso 1 1 calc R U . . .
C2 C 0.3387(13) 0.3138(7) 0.3998(6) 0.056(3) Uani 1 1 d . . . . .
H2 H 0.278009 0.336864 0.437733 0.068 Uiso 1 1 calc R U . . .
C4 C 0.3641(17) 0.2658(8) 0.2728(7) 0.071(3) Uani 1 1 d . . . . .
H4 H 0.321562 0.256273 0.224517 0.085 Uiso 1 1 calc R U . . .
C35 C 0.6905(15) 0.4505(7) -0.1461(7) 0.070(3) Uani 1 1 d . . . . .
H35 H 0.749157 0.415430 -0.175342 0.084 Uiso 1 1 calc R U . . .
C13 C 0.1763(14) 0.1996(6) 0.6549(8) 0.063(3) Uani 1 1 d . . . . .
H13 H 0.234388 0.162535 0.682433 0.076 Uiso 1 1 calc R U . . .
C26 C 0.8750(16) 0.5033(8) 0.2452(7) 0.073(4) Uani 1 1 d . . . . .
H26 H 0.833348 0.492562 0.293235 0.088 Uiso 1 1 calc R U . . .
C24 C 0.8430(13) 0.5515(7) 0.1180(7) 0.056(3) Uani 1 1 d . . . . .
H24 H 0.779156 0.571069 0.079290 0.067 Uiso 1 1 calc R U . . .
C32 C 0.5123(13) 0.5537(7) -0.0627(7) 0.061(3) Uani 1 1 d . . . . .
H32 H 0.450985 0.587436 -0.033369 0.073 Uiso 1 1 calc R U . . .
C42 C 1.0513(18) 0.7476(10) 0.1366(8) 0.085(4) Uani 1 1 d . . . . .
H42A H 0.998970 0.713498 0.172380 0.128 Uiso 1 1 calc R U . . .
H42B H 1.085984 0.795114 0.162483 0.128 Uiso 1 1 calc R U . . .
H42C H 1.138083 0.719597 0.115712 0.128 Uiso 1 1 calc R U . . .
C43 C 1.2374(15) 0.7311(8) -0.0964(9) 0.077(4) Uani 1 1 d . . . . .
H43A H 1.307985 0.772420 -0.111300 0.115 Uiso 1 1 calc R U . . .
H43B H 1.221694 0.694916 -0.138601 0.115 Uiso 1 1 calc R U . . .
H43C H 1.278950 0.702155 -0.053305 0.115 Uiso 1 1 calc R U . . .
C12 C 0.0355(14) 0.1751(9) 0.6273(8) 0.079(4) Uani 1 1 d . . . . .
H12 H -0.000929 0.123527 0.636015 0.095 Uiso 1 1 calc R U . . .
C3 C 0.2716(14) 0.2932(7) 0.3310(7) 0.062(3) Uani 1 1 d . . . . .
H3 H 0.166006 0.297738 0.323849 0.074 Uiso 1 1 calc R U . . .
O6 O 1.3574(13) 0.5454(9) 0.1789(11) 0.147(6) Uani 1 1 d . . . . .
C8 C 0.9546(14) 0.1652(9) 0.3820(11) 0.091(5) Uani 1 1 d . . . . .
H8A H 0.999475 0.170960 0.332008 0.136 Uiso 1 1 calc R U . . .
H8B H 0.968108 0.111112 0.399629 0.136 Uiso 1 1 calc R U . . .
H8C H 1.004040 0.201364 0.417264 0.136 Uiso 1 1 calc R U . . .
C11 C -0.0505(14) 0.2310(7) 0.5856(8) 0.072(4) Uani 1 1 d . . . . .
H11 H -0.147360 0.217726 0.566681 0.087 Uiso 1 1 calc R U . . .
C19 C 0.5182(16) 0.5426(9) 0.6760(7) 0.073(4) Uani 1 1 d . . . . .
H19A H 0.427242 0.571531 0.661354 0.109 Uiso 1 1 calc R U . . .
H19B H 0.586011 0.577617 0.703913 0.109 Uiso 1 1 calc R U . . .
H19C H 0.490456 0.498068 0.707960 0.109 Uiso 1 1 calc R U . . .
C38 C 1.1245(15) 0.5014(9) -0.2170(9) 0.084(4) Uani 1 1 d . . . . .
H38A H 1.119913 0.545295 -0.252672 0.125 Uiso 1 1 calc R U . . .
H38B H 1.160246 0.454244 -0.243050 0.125 Uiso 1 1 calc R U . . .
H38C H 1.193915 0.514442 -0.175850 0.125 Uiso 1 1 calc R U . . .
C33 C 0.4593(15) 0.4793(8) -0.0798(9) 0.077(4) Uani 1 1 d . . . . .
H33 H 0.360697 0.464442 -0.065128 0.092 Uiso 1 1 calc R U . . .
C17 C 0.630(2) 0.5803(9) 0.5572(9) 0.094(5) Uani 1 1 d . . . . .
H17A H 0.644024 0.627609 0.588853 0.112 Uiso 1 1 calc R U . . .
H17B H 0.727041 0.569660 0.531931 0.112 Uiso 1 1 calc R U . . .
C16 C 0.6202(17) 0.2386(10) 0.7298(9) 0.090(5) Uani 1 1 d . . . . .
H16A H 0.681694 0.268844 0.694374 0.136 Uiso 1 1 calc R U . . .
H16B H 0.666735 0.187218 0.738370 0.136 Uiso 1 1 calc R U . . .
H16C H 0.613498 0.267062 0.777624 0.136 Uiso 1 1 calc R U . . .
C22 C 0.3182(17) 0.5496(11) 0.4290(11) 0.104(6) Uani 1 1 d . . . . .
H22A H 0.283254 0.510270 0.392649 0.155 Uiso 1 1 calc R U . . .
H22B H 0.324796 0.600928 0.404224 0.155 Uiso 1 1 calc R U . . .
H22C H 0.247100 0.552694 0.470927 0.155 Uiso 1 1 calc R U . . .
C44 C 1.0198(18) 0.8020(9) -0.1450(8) 0.080(4) Uani 1 1 d . . . . .
H44A H 0.913996 0.813749 -0.134382 0.120 Uiso 1 1 calc R U . . .
H44B H 1.025748 0.764596 -0.186821 0.120 Uiso 1 1 calc R U . . .
H44C H 1.072270 0.850559 -0.158705 0.120 Uiso 1 1 calc R U . . .
C39 C 0.993(2) 0.8433(8) 0.0370(10) 0.095(5) Uani 1 1 d . . . . .
H39A H 1.023405 0.882671 0.075202 0.114 Uiso 1 1 calc R U . . .
H39B H 0.907709 0.864981 0.007621 0.114 Uiso 1 1 calc R U . . .
C41 C 0.7918(19) 0.7802(11) 0.1039(11) 0.107(6) Uani 1 1 d . . . . .
H41A H 0.728324 0.803979 0.064801 0.161 Uiso 1 1 calc R U . . .
H41B H 0.794588 0.814663 0.148125 0.161 Uiso 1 1 calc R U . . .
H41C H 0.750203 0.729072 0.118161 0.161 Uiso 1 1 calc R U . . .
C20 C 0.7413(15) 0.4715(9) 0.6348(9) 0.082(4) Uani 1 1 d . . . . .
H20A H 0.714226 0.425232 0.664687 0.122 Uiso 1 1 calc R U . . .
H20B H 0.800576 0.507707 0.665904 0.122 Uiso 1 1 calc R U . . .
H20C H 0.800975 0.455061 0.591250 0.122 Uiso 1 1 calc R U . . .
C30 C 1.4542(14) 0.4108(9) 0.1137(10) 0.085(4) Uani 1 1 d . . . . .
H30A H 1.462167 0.363034 0.083197 0.128 Uiso 1 1 calc R U . . .
H30B H 1.495305 0.400813 0.164108 0.128 Uiso 1 1 calc R U . . .
H30C H 1.511025 0.453239 0.089761 0.128 Uiso 1 1 calc R U . . .
C21 C 0.556(2) 0.5084(9) 0.3896(8) 0.095(5) Uani 1 1 d . . . . .
H21A H 0.652151 0.486424 0.406409 0.143 Uiso 1 1 calc R U . . .
H21B H 0.573826 0.556111 0.360180 0.143 Uiso 1 1 calc R U . . .
H21C H 0.502752 0.469773 0.358298 0.143 Uiso 1 1 calc R U . . .
C18 C 0.518(2) 0.5985(8) 0.4992(11) 0.105(6) Uani 1 1 d . . . . .
H18A H 0.562354 0.635952 0.462945 0.126 Uiso 1 1 calc R U . . .
H18B H 0.431016 0.624753 0.523254 0.126 Uiso 1 1 calc R U . . .
O9 O 0.964(2) 0.4614(9) 0.4310(9) 0.142(5) Uani 1 1 d G . . . .
H9A H 1.004632 0.490712 0.465488 0.213 Uiso 1 1 d G U . . .
H9B H 0.920002 0.421510 0.452052 0.213 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 S2 2.289(3) . ?
Zn1 S1 2.287(3) . ?
Zn1 N1 2.103(9) . ?
Zn1 N2 2.173(9) . ?
Zn02 S3 2.290(3) . ?
Zn02 S4 2.293(3) . ?
Zn02 N3 2.210(9) . ?
Zn02 N4 2.119(9) . ?
S2 C9 1.761(10) . ?
S3 C31 1.787(11) . ?
S1 C1 1.760(10) . ?
S4 C23 1.751(11) . ?
O3 C15 1.324(13) . ?
O3 C16 1.476(15) . ?
O7 C37 1.337(14) . ?
O7 C38 1.436(14) . ?
N3 C42 1.454(15) . ?
N3 C39 1.451(18) . ?
N3 C41 1.454(19) . ?
O1 C7 1.287(14) . ?
O1 C8 1.476(14) . ?
O5 C29 1.311(15) . ?
O5 C30 1.433(14) . ?
O8 C37 1.180(14) . ?
N1 C19 1.461(16) . ?
N1 C17 1.448(17) . ?
N1 C20 1.523(16) . ?
C28 C23 1.404(15) . ?
C28 C27 1.389(17) . ?
C28 C29 1.496(15) . ?
N4 C40 1.481(18) . ?
N4 C43 1.434(16) . ?
N4 C44 1.493(16) . ?
O4 C15 1.187(13) . ?
C14 C15 1.481(15) . ?
C14 C9 1.430(14) . ?
C14 C13 1.395(15) . ?
O2 C7 1.208(13) . ?
C36 C31 1.379(15) . ?
C36 C37 1.505(14) . ?
C36 C35 1.418(16) . ?
C9 C10 1.383(15) . ?
C23 C24 1.423(15) . ?
C10 H10 0.9300 . ?
C10 C11 1.395(16) . ?
N2 C22 1.384(17) . ?
N2 C21 1.464(16) . ?
N2 C18 1.471(19) . ?
C27 H27 0.9300 . ?
C27 C26 1.366(18) . ?
C31 C32 1.387(15) . ?
C29 O6 1.191(15) . ?
C1 C6 1.410(15) . ?
C1 C2 1.406(15) . ?
C6 C5 1.390(17) . ?
C6 C7 1.532(16) . ?
C34 H34 0.9300 . ?
C34 C35 1.401(18) . ?
C34 C33 1.323(19) . ?
C5 H5 0.9300 . ?
C5 C4 1.337(19) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C39 1.46(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.411(18) . ?
C25 C24 1.337(16) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(15) . ?
C4 H4 0.9300 . ?
C4 C3 1.373(18) . ?
C35 H35 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.376(17) . ?
C26 H26 0.9300 . ?
C24 H24 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.356(18) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C11 1.396(18) . ?
C3 H3 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C11 H11 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C33 H33 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.43(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
O9 H9A 0.8498 . ?
O9 H9B 0.8503 . ?

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
S1 Zn1 S2 123.14(11) . . ?
N1 Zn1 S2 115.0(3) . . ?
N1 Zn1 S1 112.4(3) . . ?
N1 Zn1 N2 84.4(4) . . ?
N2 Zn1 S2 103.3(3) . . ?
N2 Zn1 S1 110.9(3) . . ?
S3 Zn02 S4 125.31(12) . . ?
N3 Zn02 S3 102.5(2) . . ?
N3 Zn02 S4 110.6(3) . . ?
N4 Zn02 S3 114.7(3) . . ?
N4 Zn02 S4 110.9(3) . . ?
N4 Zn02 N3 84.4(4) . . ?
C9 S2 Zn1 107.6(3) . . ?
C31 S3 Zn02 106.3(3) . . ?
C1 S1 Zn1 102.6(3) . . ?
C23 S4 Zn02 102.1(3) . . ?
C15 O3 C16 115.7(10) . . ?
C37 O7 C38 116.1(10) . . ?
C42 N3 Zn02 112.2(8) . . ?
C42 N3 C41 110.4(12) . . ?
C39 N3 Zn02 102.7(8) . . ?
C39 N3 C42 112.0(12) . . ?
C39 N3 C41 108.4(12) . . ?
C41 N3 Zn02 110.9(8) . . ?
C7 O1 C8 114.9(10) . . ?
C29 O5 C30 118.8(10) . . ?
C19 N1 Zn1 111.7(8) . . ?
C19 N1 C20 106.3(10) . . ?
C17 N1 Zn1 106.7(8) . . ?
C17 N1 C19 109.3(11) . . ?
C17 N1 C20 111.7(11) . . ?
C20 N1 Zn1 111.1(7) . . ?
C23 C28 C29 120.4(10) . . ?
C27 C28 C23 121.6(10) . . ?
C27 C28 C29 118.0(10) . . ?
C40 N4 Zn02 103.0(8) . . ?
C40 N4 C44 112.7(10) . . ?
C43 N4 Zn02 111.0(7) . . ?
C43 N4 C40 108.6(10) . . ?
C43 N4 C44 109.1(11) . . ?
C44 N4 Zn02 112.2(8) . . ?
C9 C14 C15 123.0(9) . . ?
C13 C14 C15 118.9(10) . . ?
C13 C14 C9 118.1(10) . . ?
O3 C15 C14 111.0(9) . . ?
O4 C15 O3 120.5(10) . . ?
O4 C15 C14 128.3(10) . . ?
C31 C36 C37 123.2(9) . . ?
C31 C36 C35 120.9(10) . . ?
C35 C36 C37 115.8(10) . . ?
C14 C9 S2 127.2(8) . . ?
C10 C9 S2 116.3(8) . . ?
C10 C9 C14 116.3(9) . . ?
C28 C23 S4 120.8(8) . . ?
C28 C23 C24 115.5(10) . . ?
C24 C23 S4 123.7(8) . . ?
C9 C10 H10 117.7 . . ?
C9 C10 C11 124.6(11) . . ?
C11 C10 H10 117.7 . . ?
C22 N2 Zn1 113.8(8) . . ?
C22 N2 C21 106.7(13) . . ?
C22 N2 C18 105.3(13) . . ?
C21 N2 Zn1 114.3(7) . . ?
C21 N2 C18 113.2(13) . . ?
C18 N2 Zn1 103.4(8) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0(12) . . ?
C26 C27 H27 120.0 . . ?
C36 C31 S3 127.4(8) . . ?
C36 C31 C32 116.9(10) . . ?
C32 C31 S3 115.7(8) . . ?
O5 C29 C28 113.3(10) . . ?
O6 C29 O5 122.6(11) . . ?
O6 C29 C28 123.7(12) . . ?
C6 C1 S1 119.6(8) . . ?
C2 C1 S1 124.1(8) . . ?
C2 C1 C6 116.2(9) . . ?
O7 C37 C36 111.7(10) . . ?
O8 C37 O7 122.2(10) . . ?
O8 C37 C36 126.1(10) . . ?
C1 C6 C7 120.3(10) . . ?
C5 C6 C1 119.9(11) . . ?
C5 C6 C7 119.6(11) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 121.1(13) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.1(12) . . ?
C4 C5 H5 119.5 . . ?
O1 C7 C6 112.4(9) . . ?
O2 C7 O1 124.2(11) . . ?
O2 C7 C6 122.8(11) . . ?
N4 C40 H40A 108.3 . . ?
N4 C40 H40B 108.3 . . ?
H40A C40 H40B 107.4 . . ?
C39 C40 N4 116.1(11) . . ?
C39 C40 H40A 108.3 . . ?
C39 C40 H40B 108.3 . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.1(11) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.5(11) . . ?
C3 C2 H2 118.8 . . ?
C5 C4 H4 119.3 . . ?
C5 C4 C3 121.3(12) . . ?
C3 C4 H4 119.3 . . ?
C36 C35 H35 121.2 . . ?
C34 C35 C36 117.7(12) . . ?
C34 C35 H35 121.2 . . ?
C14 C13 H13 117.6 . . ?
C12 C13 C14 124.7(11) . . ?
C12 C13 H13 117.6 . . ?
C27 C26 C25 120.1(11) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C23 C24 H24 118.2 . . ?
C25 C24 C23 123.5(11) . . ?
C25 C24 H24 118.2 . . ?
C31 C32 H32 118.6 . . ?
C33 C32 C31 122.7(12) . . ?
C33 C32 H32 118.6 . . ?
N3 C42 H42A 109.5 . . ?
N3 C42 H42B 109.5 . . ?
N3 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 C43 H43A 109.5 . . ?
N4 C43 H43B 109.5 . . ?
N4 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C13 C12 H12 121.4 . . ?
C13 C12 C11 117.2(12) . . ?
C11 C12 H12 121.4 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.5(11) . . ?
C4 C3 H3 120.7 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C11 C12 119.0(11) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O7 C38 H38A 109.5 . . ?
O7 C38 H38B 109.5 . . ?
O7 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C33 C32 120.5(12) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
N1 C17 H17A 108.2 . . ?
N1 C17 H17B 108.2 . . ?
H17A C17 H17B 107.3 . . ?
C18 C17 N1 116.4(12) . . ?
C18 C17 H17A 108.2 . . ?
C18 C17 H17B 108.2 . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C44 H44A 109.5 . . ?
N4 C44 H44B 109.5 . . ?
N4 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N3 C39 C40 109.2(12) . . ?
N3 C39 H39A 109.8 . . ?
N3 C39 H39B 109.8 . . ?
C40 C39 H39A 109.8 . . ?
C40 C39 H39B 109.8 . . ?
H39A C39 H39B 108.3 . . ?
N3 C41 H41A 109.5 . . ?
N3 C41 H41B 109.5 . . ?
N3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C30 H30A 109.5 . . ?
O5 C30 H30B 109.5 . . ?
O5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C18 H18A 108.7 . . ?
N2 C18 H18B 108.7 . . ?
C17 C18 N2 114.1(12) . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
H9A O9 H9B 109.5 . . ?

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 S2 C9 C14 47.0(9) . . . . ?
Zn1 S2 C9 C10 -138.3(7) . . . . ?
Zn1 S1 C1 C6 142.6(8) . . . . ?
Zn1 S1 C1 C2 -34.5(10) . . . . ?
Zn1 N1 C17 C18 28.0(18) . . . . ?
Zn1 N2 C18 C17 36.1(17) . . . . ?
Zn02 S3 C31 C36 -44.6(9) . . . . ?
Zn02 S3 C31 C32 136.3(7) . . . . ?
Zn02 S4 C23 C28 -142.9(8) . . . . ?
Zn02 S4 C23 C24 38.3(9) . . . . ?
Zn02 N3 C39 C40 -43.7(14) . . . . ?
Zn02 N4 C40 C39 -36.6(14) . . . . ?
S2 C9 C10 C11 -177.1(11) . . . . ?
S3 C31 C32 C33 177.8(10) . . . . ?
S1 C1 C6 C5 177.8(9) . . . . ?
S1 C1 C6 C7 1.7(14) . . . . ?
S1 C1 C2 C3 -177.5(9) . . . . ?
S4 C23 C24 C25 179.2(9) . . . . ?
N1 C17 C18 N2 -46(2) . . . . ?
C28 C23 C24 C25 0.4(16) . . . . ?
C28 C27 C26 C25 5.3(19) . . . . ?
N4 C40 C39 N3 58.8(18) . . . . ?
C14 C9 C10 C11 -1.8(17) . . . . ?
C14 C13 C12 C11 0(2) . . . . ?
C15 C14 C9 S2 -4.1(14) . . . . ?
C15 C14 C9 C10 -178.7(10) . . . . ?
C15 C14 C13 C12 179.2(12) . . . . ?
C36 C31 C32 C33 -1.4(17) . . . . ?
C9 C14 C15 O3 -161.5(10) . . . . ?
C9 C14 C15 O4 14.0(18) . . . . ?
C9 C14 C13 C12 -2.8(18) . . . . ?
C9 C10 C11 C12 -1(2) . . . . ?
C23 C28 C27 C26 -3.5(18) . . . . ?
C23 C28 C29 O5 -83.6(14) . . . . ?
C23 C28 C29 O6 103.9(17) . . . . ?
C27 C28 C23 S4 -178.2(8) . . . . ?
C27 C28 C23 C24 0.6(15) . . . . ?
C27 C28 C29 O5 94.0(13) . . . . ?
C27 C28 C29 O6 -78.5(19) . . . . ?
C31 C36 C37 O7 167.1(9) . . . . ?
C31 C36 C37 O8 -11.6(18) . . . . ?
C31 C36 C35 C34 -1.4(17) . . . . ?
C31 C32 C33 C34 4(2) . . . . ?
C29 C28 C23 S4 -0.7(14) . . . . ?
C29 C28 C23 C24 178.1(10) . . . . ?
C29 C28 C27 C26 178.9(11) . . . . ?
C1 C6 C5 C4 5.2(18) . . . . ?
C1 C6 C7 O1 97.9(13) . . . . ?
C1 C6 C7 O2 -89.9(15) . . . . ?
C1 C2 C3 C4 -5.7(18) . . . . ?
C37 C36 C31 S3 -1.3(14) . . . . ?
C37 C36 C31 C32 177.7(9) . . . . ?
C37 C36 C35 C34 -179.3(11) . . . . ?
C6 C1 C2 C3 5.3(16) . . . . ?
C6 C5 C4 C3 -6(2) . . . . ?
C5 C6 C7 O1 -78.2(14) . . . . ?
C5 C6 C7 O2 94.0(16) . . . . ?
C5 C4 C3 C2 6(2) . . . . ?
C7 C6 C5 C4 -178.7(12) . . . . ?
C2 C1 C6 C5 -4.9(15) . . . . ?
C2 C1 C6 C7 179.0(10) . . . . ?
C35 C36 C31 S3 -179.1(8) . . . . ?
C35 C36 C31 C32 0.0(15) . . . . ?
C35 C36 C37 O7 -15.0(13) . . . . ?
C35 C36 C37 O8 166.3(13) . . . . ?
C35 C34 C33 C32 -6(2) . . . . ?
C13 C14 C15 O3 16.4(15) . . . . ?
C13 C14 C15 O4 -168.0(13) . . . . ?
C13 C14 C9 S2 178.0(9) . . . . ?
C13 C14 C9 C10 3.3(15) . . . . ?
C13 C12 C11 C10 1(2) . . . . ?
C26 C25 C24 C23 1.4(18) . . . . ?
C24 C25 C26 C27 -4.3(19) . . . . ?
C42 N3 C39 C40 76.8(15) . . . . ?
C43 N4 C40 C39 -154.4(14) . . . . ?
C8 O1 C7 O2 3(2) . . . . ?
C8 O1 C7 C6 175.2(11) . . . . ?
C19 N1 C17 C18 -93.0(17) . . . . ?
C38 O7 C37 O8 0.4(18) . . . . ?
C38 O7 C37 C36 -178.3(10) . . . . ?
C33 C34 C35 C36 4(2) . . . . ?
C16 O3 C15 O4 2.4(17) . . . . ?
C16 O3 C15 C14 178.3(10) . . . . ?
C22 N2 C18 C17 155.8(15) . . . . ?
C44 N4 C40 C39 84.5(16) . . . . ?
C41 N3 C39 C40 -161.1(13) . . . . ?
C20 N1 C17 C18 149.6(15) . . . . ?
C30 O5 C29 C28 -173.7(11) . . . . ?
C30 O5 C29 O6 -1(2) . . . . ?
C21 N2 C18 C17 -88.1(17) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.254
_oxdiff_exptl_absorpt_empirical_full_min 0.761
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zn-5_auto
_database_code_depnum_ccdc_archive 'CCDC 2285740'
loop_
_audit_author_name
_audit_author_address
'RAJESH PRATAP'
;BANARAS HINDU UNIVERSITY VARANASI  UTTAR PRADESH  INDIA 
India
;
_audit_update_record             
;
2024-11-04 deposited with the CCDC.	2024-11-07 downloaded from the CCDC.
;
_audit_creation_date             2023-07-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2019/2
loop_
_audit_author_email
rprao7446@gmail.com
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H22 N2 O4 S2 Zn'
_chemical_formula_sum            'C28 H22 N2 O4 S2 Zn'
_chemical_formula_weight         579.96
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn C H O N S'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.2575(4)
_cell_length_b                   29.5010(8)
_cell_length_c                   10.2104(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.315(5)
_cell_angle_gamma                90
_cell_volume                     2579.68(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24586
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.6110
_cell_measurement_theta_min      2.3710
_shelx_estimated_absorpt_T_max   0.837
_shelx_estimated_absorpt_T_min   0.739
_exptl_absorpt_coefficient_mu    1.152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0860
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            61670
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.081
_diffrn_reflns_theta_min         2.378
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  61.00   0.50   21.85    --   11.77-132.00  42.00   86
  2  ω     18.00  69.00   0.50   21.85    --   11.77-137.00-134.00  102
  3  ω    -74.00 -33.00   0.50   21.85    --  -11.14 -38.00-180.00   82
  4  ω    -26.00  23.00   0.50   21.85    --  -11.14 -99.00 120.00   98
  5  ω    -78.00 -28.00   0.50   21.85    --  -11.14 -57.00 -60.00  100
  6  ω    -30.00  -1.00   0.50   21.85    --  -11.14 -38.00-180.00   58
  7  ω    -23.00   8.00   0.50   21.85    --  -11.14 -99.00 -30.00   62
  8  ω    -22.00   9.00   0.50   21.85    --  -11.14 -57.00 -60.00   62
  9  ω     -6.00  53.00   0.50   21.85    --  -11.14  38.00-120.00  118
 10  ω    -25.00  50.00   0.50   21.85    --  -11.14  38.00-150.00  150
 11  ω    -25.00  21.00   0.50   21.85    --  -11.14  38.00  30.00   92
 12  ω    -74.00 -40.00   0.50   21.85    --  -11.14 -38.00  60.00   68
 13  ω    -24.00  22.00   0.50   21.85    --  -11.14 -99.00 -60.00   92
 14  ω    -21.00   4.00   0.50   21.85    --  -11.14 -38.00  60.00   50
 15  ω    -18.00  13.00   0.50   21.85    --  -11.14 -99.00   0.00   62
 16  ω    -20.00  22.00   0.50   21.85    --  -11.14 -99.00-180.00   84
 17  ω    -26.00  15.00   0.50   21.85    --  -11.14 -99.00-120.00   82
 18  ω    -23.00   3.00   0.50   21.85    --  -11.14 -99.00  90.00   52
 19  ω     40.00  76.00   0.50   21.85    --   11.77  57.00 -90.00   72
 20  ω     -5.00  32.00   0.50   21.85    --   11.77  57.00 -90.00   74
 21  ω    -14.00  42.00   0.50   21.85    --   11.77  77.00  90.00  112
 22  ω    -39.00  28.00   0.50   21.85    --   11.77 -57.00-180.00  134
 23  ω      2.00  67.00   0.50   21.85    --   11.77  57.00 -60.00  130
 24  ω     11.00  38.00   0.50   21.85    --   11.77-125.00 -60.00   54
 25  ω    -22.00  29.00   0.50   21.85    --   11.77 -99.00 -60.00  102
 26  ω     19.00  44.00   0.50   21.85    --   11.77-125.00  90.00   50
 27  ω    -54.00  16.00   0.50   21.85    --   11.77 -38.00 -90.00  140
 28  ω    -61.00  -2.00   0.50   21.85    --   11.77 -19.00 120.00  118
 29  ω    -52.00  14.00   0.50   21.85    --   11.77 -38.00  90.00  132
 30  ω    -20.00   5.00   0.50   21.85    --   11.77 -19.00 150.00   50
 31  ω    -46.00  -4.00   0.50   21.85    --   11.77 -19.00-150.00   84
 32  ω    -41.00 -15.00   0.50   21.85    --   11.77 -57.00  60.00   52
 33  ω     51.00  79.00   0.50   21.85    --   11.77  57.00  30.00   56
 34  ω     -4.00  21.00   0.50   21.85    --   11.77 -38.00-150.00   50
 35  ω      5.00  30.00   0.50   21.85    --   11.77 -57.00  60.00   50
 36  ω     -3.00  22.00   0.50   21.85    --   11.77 -38.00 -30.00   50
 37  ω    -58.00 -33.00   0.50   21.85    --   11.77 -19.00 150.00   50
 38  ω    -35.00  -7.00   0.50   21.85    --   11.77 -19.00  90.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0278309000
_diffrn_orient_matrix_UB_12      -0.0053531000
_diffrn_orient_matrix_UB_13      -0.0731477000
_diffrn_orient_matrix_UB_21      0.0050302000
_diffrn_orient_matrix_UB_22      -0.0234393000
_diffrn_orient_matrix_UB_23      0.0166524000
_diffrn_orient_matrix_UB_31      -0.0778368000
_diffrn_orient_matrix_UB_32      0.0003943000
_diffrn_orient_matrix_UB_33      -0.0030829000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.945
_reflns_number_gt                6179
_reflns_number_total             10870
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.59(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         10870
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.006
_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/[σ²(Fo²)+(0.0763P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1508
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.41(2)
 0.59(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 Fixed U11: C25(0.041525) C26(0.041781) C21(0.039098) C22(0.058273)
 C24(0.061049) C23(0.060387)
 Fixed U12: C25(0.007771) C26(0.006343) C21(0.00427) C22(-0.006446)
 C24(0.010095) C23(0.015552)
 Fixed U13: C25(0.00322) C26(-0.000613) C21(-0.002393) C22(-0.003622)
 C24(0.009988) C23(-0.00589)
 Fixed U22: C25(0.07155) C26(0.058) C21(0.06725) C22(0.06464) C24(0.07646)
 C23(0.05569)
 Fixed U23: C25(0.00822) C26(0.0068) C21(0.0084) C22(0.01689) C24(0.00411)
 C23(-0.0075)
 Fixed U33: C25(0.06624) C26(0.04566) C21(0.05674) C22(0.09879) C24(0.0719)
 C23(0.11838)
4.a Riding coordinates:
 C30(H30)
4.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C5(H5), C29(H29), C25(H25), C3(H3), C45(H45), C1(H1), C6(H6),
 C8(H8), C22(H22), C34(H34), C44(H44), C10(H10), C9(H9), C43(H43), C24(H24),
 C23(H23), C50(H50), C37(H37), C36(H36), C38(H38), C33(H33), C14(H14), C51(H51),
  C2(H2), C15(H15), C17(H17), C16(H16), C52(H52), C53(H53)
4.c Idealised Me refined as rotating group:
 C48(H48a,H48b,H48c), C28(H28a,H28b,H28c), C56(H56a,H56b,H56c), C20(H20a,H20b,
 H20c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.54030(13) 0.40737(3) 0.58030(12) 0.0550(3) Uani 1 1 d . . . . .
Zn2 Zn 0.45715(13) 0.58282(3) 0.12177(12) 0.0551(3) Uani 1 1 d . . . . .
S3 S 0.6396(3) 0.59485(8) 0.3454(3) 0.0593(7) Uani 1 1 d . . . . .
S2 S 0.3535(3) 0.39402(9) 0.3590(3) 0.0634(7) Uani 1 1 d . . . . .
S1 S 0.7434(4) 0.36387(10) 0.7213(3) 0.0724(8) Uani 1 1 d . . . . .
S4 S 0.2512(4) 0.62637(11) -0.0175(3) 0.0746(9) Uani 1 1 d . . . . .
O4 O 0.7302(8) 0.4454(2) 0.5299(8) 0.0596(19) Uani 1 1 d . . . . .
O5 O 0.9456(7) 0.4602(2) 0.4944(7) 0.0560(18) Uani 1 1 d . . . . .
O3 O 0.2665(9) 0.5437(2) 0.1697(8) 0.065(2) Uani 1 1 d . . . . .
N3 N 0.5390(9) 0.5160(3) 0.0986(8) 0.050(2) Uani 1 1 d . . . . .
O1 O 0.9548(8) 0.6200(3) 0.5790(8) 0.066(2) Uani 1 1 d . . . . .
O8 O 0.0507(8) 0.5280(2) 0.2063(8) 0.0616(19) Uani 1 1 d . . . . .
N2 N 0.4570(9) 0.4736(2) 0.6019(8) 0.048(2) Uani 1 1 d . . . . .
N4 N 0.5744(9) 0.5933(3) -0.0278(9) 0.058(2) Uani 1 1 d . . . . .
O2 O 1.0142(10) 0.6902(3) 0.5557(10) 0.089(3) Uani 1 1 d . . . . .
N1 N 0.4206(9) 0.3963(3) 0.7263(9) 0.058(2) Uani 1 1 d . . . . .
C46 C 0.9164(10) 0.3849(3) 0.5499(10) 0.047(2) Uani 1 1 d . . . . .
C40 C 0.3650(10) 0.4750(3) 0.6802(10) 0.048(2) Uani 1 1 d . . . . .
C30 C 0.4026(13) 0.5522(4) 0.5474(12) 0.065(3) Uani 1 1 d . . . . .
H30 H 0.360466 0.564684 0.465543 0.078 Uiso 1 1 d R U . . .
O6 O 0.0434(11) 0.3687(3) 0.1263(10) 0.100(3) Uani 1 1 d . . . . .
C27 C 0.1452(12) 0.5572(3) 0.1748(10) 0.051(2) Uani 1 1 d . . . . .
C39 C 0.3469(11) 0.4341(4) 0.7466(10) 0.051(2) Uani 1 1 d . . . . .
C4 C 0.7047(12) 0.4748(3) 0.0013(11) 0.055(3) Uani 1 1 d . . . . .
C42 C 0.9311(13) 0.3103(3) 0.6425(12) 0.060(3) Uani 1 1 d . . . . .
H42 H 0.901983 0.288897 0.694736 0.072 Uiso 1 1 calc R U . . .
C47 C 0.8525(11) 0.4323(3) 0.5256(10) 0.047(2) Uani 1 1 d . . . . .
C5 C 0.7931(13) 0.4770(4) -0.0847(12) 0.067(3) Uani 1 1 d . . . . .
H5 H 0.843509 0.450964 -0.096618 0.080 Uiso 1 1 calc R U . . .
C7 C 0.7371(12) 0.5566(4) -0.1330(12) 0.060(3) Uani 1 1 d . . . . .
C29 C 0.4733(12) 0.5117(3) 0.5415(11) 0.054(3) Uani 1 1 d . . . . .
H29 H 0.538019 0.511190 0.490737 0.064 Uiso 1 1 calc R U . . .
C25 C -0.0226(12) 0.6163(4) 0.2153(12) 0.060 Uani 1 1 d . . . . .
H25 H -0.055402 0.594399 0.263547 0.072 Uiso 1 1 calc R U . . .
C26 C 0.0855(10) 0.6035(3) 0.1543(10) 0.048 Uani 1 1 d . . . . .
C48 C 0.8948(13) 0.5070(3) 0.4629(12) 0.062(3) Uani 1 1 d . . . . .
H48A H 0.857061 0.517976 0.532542 0.093 Uiso 1 1 calc R U . . .
H48B H 0.812759 0.508669 0.370765 0.093 Uiso 1 1 calc R U . . .
H48C H 0.981263 0.525335 0.464536 0.093 Uiso 1 1 calc R U . . .
O7 O 0.0070(15) 0.2929(3) 0.1405(12) 0.123(4) Uani 1 1 d . . . . .
C3 C 0.6853(13) 0.4370(4) 0.0736(13) 0.067(3) Uani 1 1 d . . . . .
H3 H 0.735702 0.410204 0.068745 0.080 Uiso 1 1 calc R U . . .
C45 C 1.0205(13) 0.3723(3) 0.4908(12) 0.062(3) Uani 1 1 d . . . . .
H45 H 1.051867 0.393050 0.438311 0.074 Uiso 1 1 calc R U . . .
C41 C 0.8671(11) 0.3534(3) 0.6304(10) 0.053(2) Uani 1 1 d . . . . .
C12 C 0.6303(10) 0.5150(3) 0.0212(10) 0.046(2) Uani 1 1 d . . . . .
C55 C 0.0979(15) 0.3301(5) 0.1494(12) 0.073(3) Uani 1 1 d . . . . .
C19 C 0.9155(13) 0.6553(4) 0.5468(11) 0.060(3) Uani 1 1 d . . . . .
C32 C 0.2909(11) 0.5144(3) 0.6956(10) 0.051(2) Uani 1 1 d . . . . .
C1 C 0.5205(13) 0.4790(3) 0.1606(11) 0.059(3) Uani 1 1 d . . . . .
H1 H 0.456674 0.479730 0.212265 0.071 Uiso 1 1 calc R U . . .
C21 C 0.1270(10) 0.6361(3) 0.0772(11) 0.054 Uani 1 1 d . . . . .
C6 C 0.8071(13) 0.5158(5) -0.1509(13) 0.075(3) Uani 1 1 d . . . . .
H6 H 0.863887 0.515441 -0.209047 0.089 Uiso 1 1 calc R U . . .
C13 C 0.6212(14) 0.6498(3) 0.4069(12) 0.059(3) Uani 1 1 d . . . . .
C8 C 0.7425(13) 0.5964(5) -0.1997(12) 0.076(4) Uani 1 1 d . . . . .
H8 H 0.796127 0.597256 -0.260415 0.091 Uiso 1 1 calc R U . . .
C35 C 0.2583(13) 0.4349(4) 0.8321(10) 0.065(3) Uani 1 1 d . . . . .
C22 C 0.0681(13) 0.6783(4) 0.0649(14) 0.074 Uani 1 1 d . . . . .
H22 H 0.096039 0.699819 0.012263 0.089 Uiso 1 1 calc R U . . .
C31 C 0.3088(13) 0.5531(4) 0.6260(14) 0.073(4) Uani 1 1 d . . . . .
C34 C 0.1868(13) 0.4766(5) 0.8463(11) 0.067(3) Uani 1 1 d . . . . .
H34 H 0.126727 0.476855 0.901491 0.080 Uiso 1 1 calc R U . . .
C44 C 1.0790(13) 0.3286(4) 0.5091(13) 0.071(3) Uani 1 1 d . . . . .
H44 H 1.151116 0.320634 0.469865 0.086 Uiso 1 1 calc R U . . .
C11 C 0.6507(11) 0.5556(3) -0.0466(10) 0.050(2) Uani 1 1 d . . . . .
C10 C 0.5836(13) 0.6302(4) -0.0942(13) 0.066(3) Uani 1 1 d . . . . .
H10 H 0.528514 0.655550 -0.084589 0.080 Uiso 1 1 calc R U . . .
C9 C 0.6729(15) 0.6342(4) -0.1804(13) 0.074(3) Uani 1 1 d . . . . .
H9 H 0.682500 0.661607 -0.221330 0.089 Uiso 1 1 calc R U . . .
C43 C 1.0344(14) 0.2971(4) 0.5827(12) 0.069(3) Uani 1 1 d . . . . .
H43 H 1.072388 0.267570 0.592292 0.083 Uiso 1 1 calc R U . . .
C28 C 0.1091(13) 0.4821(3) 0.2391(12) 0.063(3) Uani 1 1 d . . . . .
H28A H 0.213643 0.482841 0.308983 0.094 Uiso 1 1 calc R U . . .
H28B H 0.109026 0.467714 0.154801 0.094 Uiso 1 1 calc R U . . .
H28C H 0.043289 0.465424 0.275312 0.094 Uiso 1 1 calc R U . . .
C24 C -0.0795(13) 0.6580(4) 0.2070(13) 0.070 Uani 1 1 d . . . . .
H24 H -0.147324 0.665298 0.251687 0.084 Uiso 1 1 calc R U . . .
C23 C -0.0367(13) 0.6904(4) 0.1314(15) 0.078 Uani 1 1 d . . . . .
H23 H -0.075723 0.719720 0.123888 0.094 Uiso 1 1 calc R U . . .
C50 C 0.5417(16) 0.3286(4) 0.3213(14) 0.080(3) Uani 1 1 d . . . . .
H50 H 0.625357 0.345580 0.381283 0.095 Uiso 1 1 calc R U . . .
C54 C 0.2638(16) 0.3172(4) 0.1988(12) 0.076(3) Uani 1 1 d . . . . .
C37 C 0.3255(15) 0.3562(5) 0.8765(13) 0.084(4) Uani 1 1 d . . . . .
H37 H 0.326525 0.329346 0.924571 0.101 Uiso 1 1 calc R U . . .
C36 C 0.2474(13) 0.3932(4) 0.8971(12) 0.072(3) Uani 1 1 d . . . . .
H36 H 0.188198 0.391080 0.952876 0.086 Uiso 1 1 calc R U . . .
C38 C 0.4026(14) 0.3586(4) 0.7844(14) 0.075(3) Uani 1 1 d . . . . .
H38 H 0.443472 0.332074 0.763056 0.090 Uiso 1 1 calc R U . . .
C18 C 0.7480(13) 0.6744(3) 0.4978(12) 0.063(3) Uani 1 1 d . . . . .
C33 C 0.2019(13) 0.5144(5) 0.7854(13) 0.071(3) Uani 1 1 d . . . . .
H33 H 0.155984 0.541015 0.799854 0.085 Uiso 1 1 calc R U . . .
C14 C 0.4784(14) 0.6698(4) 0.3689(14) 0.082(4) Uani 1 1 d . . . . .
H14 H 0.390916 0.652837 0.316449 0.099 Uiso 1 1 calc R U . . .
C51 C 0.5715(17) 0.2904(4) 0.2667(16) 0.087(4) Uani 1 1 d . . . . .
H51 H 0.675462 0.282136 0.291109 0.104 Uiso 1 1 calc R U . . .
C2 C 0.5944(13) 0.4382(4) 0.1515(13) 0.067(3) Uani 1 1 d . . . . .
H2 H 0.581276 0.412353 0.198013 0.081 Uiso 1 1 calc R U . . .
C15 C 0.4551(19) 0.7142(5) 0.4036(16) 0.105(5) Uani 1 1 d . . . . .
H15 H 0.356100 0.727157 0.368815 0.127 Uiso 1 1 calc R U . . .
C49 C 0.3835(14) 0.3450(4) 0.2911(13) 0.076(3) Uani 1 1 d . . . . .
C56 C -0.1724(18) 0.3011(5) 0.082(2) 0.123(5) Uani 1 1 d . . . . .
H56A H -0.201637 0.313403 0.155091 0.185 Uiso 1 1 calc R U . . .
H56B H -0.225898 0.272860 0.049592 0.185 Uiso 1 1 calc R U . . .
H56C H -0.200508 0.322008 0.003972 0.185 Uiso 1 1 calc R U . . .
C17 C 0.7176(17) 0.7184(4) 0.5308(14) 0.082(4) Uani 1 1 d . . . . .
H17 H 0.803385 0.735267 0.587688 0.099 Uiso 1 1 calc R U . . .
C20 C 1.1817(15) 0.6772(4) 0.5958(19) 0.112(5) Uani 1 1 d . . . . .
H20A H 1.220137 0.663807 0.688453 0.168 Uiso 1 1 calc R U . . .
H20B H 1.242096 0.703629 0.596031 0.168 Uiso 1 1 calc R U . . .
H20C H 1.190296 0.655646 0.528543 0.168 Uiso 1 1 calc R U . . .
C16 C 0.5825(15) 0.7384(4) 0.4908(15) 0.083(4) Uani 1 1 d . . . . .
H16 H 0.572425 0.767695 0.519748 0.100 Uiso 1 1 calc R U . . .
C52 C 0.459(2) 0.2624(4) 0.1766(17) 0.101(5) Uani 1 1 d . . . . .
H52 H 0.483124 0.236151 0.138626 0.121 Uiso 1 1 calc R U . . .
C53 C 0.301(2) 0.2766(4) 0.1454(14) 0.111(6) Uani 1 1 d . . . . .
H53 H 0.220349 0.258338 0.087625 0.133 Uiso 1 1 calc R U . . .
H31 H 0.259(15) 0.582(5) 0.637(15) 0.133 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 S2 2.299(3) . ?
Zn1 S1 2.280(3) . ?
Zn1 O4 2.302(6) . ?
Zn1 N2 2.142(7) . ?
Zn1 N1 2.193(8) . ?
Zn2 S3 2.294(3) . ?
Zn2 S4 2.291(3) . ?
Zn2 O3 2.312(7) . ?
Zn2 N3 2.158(8) . ?
Zn2 N4 2.206(8) . ?
S3 C13 1.769(10) . ?
S2 C49 1.673(13) . ?
S1 C41 1.753(10) . ?
S4 C21 1.783(10) . ?
O4 C47 1.212(10) . ?
O5 C47 1.314(10) . ?
O5 C48 1.456(11) . ?
O3 C27 1.210(11) . ?
N3 C12 1.359(11) . ?
N3 C1 1.303(12) . ?
O1 C19 1.111(12) . ?
O8 C27 1.349(11) . ?
O8 C28 1.450(12) . ?
N2 C40 1.373(11) . ?
N2 C29 1.319(12) . ?
N4 C11 1.371(12) . ?
N4 C10 1.303(13) . ?
O2 C19 1.357(12) . ?
O2 C20 1.496(14) . ?
N1 C39 1.364(12) . ?
N1 C38 1.300(13) . ?
C46 C47 1.503(12) . ?
C46 C45 1.369(13) . ?
C46 C41 1.424(13) . ?
C40 C39 1.425(13) . ?
C40 C32 1.390(13) . ?
C30 H30 0.8600 . ?
C30 C29 1.373(14) . ?
C30 C31 1.389(15) . ?
O6 C55 1.230(13) . ?
C27 C26 1.459(13) . ?
C39 C35 1.407(13) . ?
C4 C5 1.411(14) . ?
C4 C3 1.385(15) . ?
C4 C12 1.425(13) . ?
C42 H42 0.9300 . ?
C42 C41 1.390(13) . ?
C42 C43 1.372(15) . ?
C5 H5 0.9300 . ?
C5 C6 1.361(16) . ?
C7 C6 1.411(15) . ?
C7 C8 1.369(15) . ?
C7 C11 1.398(13) . ?
C29 H29 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.416(13) . ?
C25 C24 1.330(14) . ?
C26 C21 1.388(13) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
O7 C55 1.366(15) . ?
O7 C56 1.556(18) . ?
C3 H3 0.9300 . ?
C3 C2 1.360(15) . ?
C45 H45 0.9300 . ?
C45 C44 1.382(13) . ?
C12 C11 1.430(13) . ?
C55 C54 1.473(17) . ?
C19 C18 1.544(16) . ?
C32 C31 1.388(16) . ?
C32 C33 1.446(15) . ?
C1 H1 0.9300 . ?
C1 C2 1.406(14) . ?
C21 C22 1.345(13) . ?
C6 H6 0.9300 . ?
C13 C18 1.394(15) . ?
C13 C14 1.363(14) . ?
C8 H8 0.9300 . ?
C8 C9 1.338(15) . ?
C35 C34 1.429(15) . ?
C35 C36 1.420(15) . ?
C22 H22 0.9300 . ?
C22 C23 1.425(16) . ?
C31 H31 1.00(14) . ?
C34 H34 0.9300 . ?
C34 C33 1.311(16) . ?
C44 H44 0.9300 . ?
C44 C43 1.355(15) . ?
C10 H10 0.9300 . ?
C10 C9 1.424(15) . ?
C9 H9 0.9300 . ?
C43 H43 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C23 1.376(16) . ?
C23 H23 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.332(16) . ?
C50 C49 1.460(16) . ?
C54 C49 1.413(16) . ?
C54 C53 1.412(17) . ?
C37 H37 0.9300 . ?
C37 C36 1.370(17) . ?
C37 C38 1.382(16) . ?
C36 H36 0.9300 . ?
C38 H38 0.9300 . ?
C18 C17 1.395(15) . ?
C33 H33 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.395(17) . ?
C51 H51 0.9300 . ?
C51 C52 1.374(19) . ?
C2 H2 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.376(18) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C16 1.300(16) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C16 H16 0.9300 . ?
C52 H52 0.9300 . ?
C52 C53 1.43(2) . ?
C53 H53 0.9300 . ?

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 O4 102.5(2) . . ?
S1 Zn1 S2 131.04(12) . . ?
S1 Zn1 O4 84.2(2) . . ?
N2 Zn1 S2 95.2(2) . . ?
N2 Zn1 S1 133.7(2) . . ?
N2 Zn1 O4 85.1(3) . . ?
N2 Zn1 N1 76.8(3) . . ?
N1 Zn1 S2 104.9(2) . . ?
N1 Zn1 S1 89.7(2) . . ?
N1 Zn1 O4 148.3(3) . . ?
S3 Zn2 O3 101.5(2) . . ?
S4 Zn2 S3 130.96(12) . . ?
S4 Zn2 O3 83.6(2) . . ?
N3 Zn2 S3 95.4(2) . . ?
N3 Zn2 S4 133.5(2) . . ?
N3 Zn2 O3 84.0(3) . . ?
N3 Zn2 N4 76.5(3) . . ?
N4 Zn2 S3 107.3(2) . . ?
N4 Zn2 S4 90.2(2) . . ?
N4 Zn2 O3 146.4(3) . . ?
C13 S3 Zn2 111.2(4) . . ?
C49 S2 Zn1 112.0(4) . . ?
C41 S1 Zn1 108.2(3) . . ?
C21 S4 Zn2 108.0(3) . . ?
C47 O4 Zn1 131.0(6) . . ?
C47 O5 C48 117.4(7) . . ?
C27 O3 Zn2 129.8(6) . . ?
C12 N3 Zn2 113.8(6) . . ?
C1 N3 Zn2 126.5(7) . . ?
C1 N3 C12 119.4(8) . . ?
C27 O8 C28 115.6(8) . . ?
C40 N2 Zn1 114.5(6) . . ?
C29 N2 Zn1 128.4(7) . . ?
C29 N2 C40 116.9(8) . . ?
C11 N4 Zn2 113.5(6) . . ?
C10 N4 Zn2 128.6(7) . . ?
C10 N4 C11 117.9(9) . . ?
C19 O2 C20 115.1(9) . . ?
C39 N1 Zn1 113.1(6) . . ?
C38 N1 Zn1 128.6(7) . . ?
C38 N1 C39 118.1(9) . . ?
C45 C46 C47 118.6(9) . . ?
C45 C46 C41 120.8(9) . . ?
C41 C46 C47 120.6(8) . . ?
N2 C40 C39 117.6(8) . . ?
N2 C40 C32 122.2(9) . . ?
C32 C40 C39 120.2(9) . . ?
C29 C30 H30 112.2 . . ?
C29 C30 C31 117.1(10) . . ?
C31 C30 H30 113.6 . . ?
O3 C27 O8 119.8(9) . . ?
O3 C27 C26 127.5(8) . . ?
O8 C27 C26 112.7(9) . . ?
N1 C39 C40 117.7(8) . . ?
N1 C39 C35 123.5(10) . . ?
C35 C39 C40 118.8(9) . . ?
C5 C4 C12 118.4(10) . . ?
C3 C4 C5 126.3(10) . . ?
C3 C4 C12 115.2(10) . . ?
C41 C42 H42 117.7 . . ?
C43 C42 H42 117.7 . . ?
C43 C42 C41 124.5(10) . . ?
O4 C47 O5 121.2(8) . . ?
O4 C47 C46 127.2(8) . . ?
O5 C47 C46 111.7(8) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 C4 122.4(10) . . ?
C6 C5 H5 118.8 . . ?
C8 C7 C6 124.2(11) . . ?
C8 C7 C11 118.0(10) . . ?
C11 C7 C6 117.7(10) . . ?
N2 C29 C30 125.5(10) . . ?
N2 C29 H29 117.3 . . ?
C30 C29 H29 117.3 . . ?
C26 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C24 C25 C26 123.3(11) . . ?
C25 C26 C27 118.7(9) . . ?
C21 C26 C27 124.0(9) . . ?
C21 C26 C25 117.3(9) . . ?
O5 C48 H48A 109.5 . . ?
O5 C48 H48B 109.5 . . ?
O5 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C55 O7 C56 116.2(12) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 C4 121.7(10) . . ?
C2 C3 H3 119.1 . . ?
C46 C45 H45 120.1 . . ?
C46 C45 C44 119.9(10) . . ?
C44 C45 H45 120.1 . . ?
C46 C41 S1 127.5(7) . . ?
C42 C41 S1 117.1(8) . . ?
C42 C41 C46 115.3(9) . . ?
N3 C12 C4 122.7(9) . . ?
N3 C12 C11 119.3(8) . . ?
C4 C12 C11 117.9(9) . . ?
O6 C55 O7 122.3(12) . . ?
O6 C55 C54 127.1(12) . . ?
O7 C55 C54 110.5(12) . . ?
O1 C19 O2 123.7(11) . . ?
O1 C19 C18 127.9(9) . . ?
O2 C19 C18 108.2(10) . . ?
C40 C32 C33 119.8(10) . . ?
C31 C32 C40 118.1(10) . . ?
C31 C32 C33 122.1(10) . . ?
N3 C1 H1 119.1 . . ?
N3 C1 C2 121.8(10) . . ?
C2 C1 H1 119.1 . . ?
C26 C21 S4 124.8(7) . . ?
C22 C21 S4 114.9(8) . . ?
C22 C21 C26 120.3(9) . . ?
C5 C6 C7 121.1(11) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C18 C13 S3 123.0(9) . . ?
C14 C13 S3 120.7(9) . . ?
C14 C13 C18 116.3(10) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.1(10) . . ?
C9 C8 H8 119.0 . . ?
C39 C35 C34 118.7(10) . . ?
C39 C35 C36 115.9(11) . . ?
C36 C35 C34 125.4(10) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(11) . . ?
C23 C22 H22 119.6 . . ?
C30 C31 H31 120(8) . . ?
C32 C31 C30 120.2(10) . . ?
C32 C31 H31 120(8) . . ?
C35 C34 H34 118.4 . . ?
C33 C34 C35 123.2(10) . . ?
C33 C34 H34 118.4 . . ?
C45 C44 H44 119.0 . . ?
C43 C44 C45 121.9(10) . . ?
C43 C44 H44 119.0 . . ?
N4 C11 C7 121.3(9) . . ?
N4 C11 C12 116.2(9) . . ?
C7 C11 C12 122.4(9) . . ?
N4 C10 H10 118.0 . . ?
N4 C10 C9 123.9(10) . . ?
C9 C10 H10 118.0 . . ?
C8 C9 C10 116.6(10) . . ?
C8 C9 H9 121.7 . . ?
C10 C9 H9 121.7 . . ?
C42 C43 H43 121.2 . . ?
C44 C43 C42 117.5(10) . . ?
C44 C43 H43 121.2 . . ?
O8 C28 H28A 109.5 . . ?
O8 C28 H28B 109.5 . . ?
O8 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C24 H24 120.5 . . ?
C25 C24 C23 119.1(11) . . ?
C23 C24 H24 120.5 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(11) . . ?
C24 C23 H23 120.4 . . ?
C51 C50 H50 118.6 . . ?
C51 C50 C49 122.8(13) . . ?
C49 C50 H50 118.6 . . ?
C49 C54 C55 122.0(11) . . ?
C53 C54 C55 117.7(13) . . ?
C53 C54 C49 120.3(13) . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(12) . . ?
C38 C37 H37 119.9 . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 118.9(10) . . ?
C37 C36 H36 120.5 . . ?
N1 C38 C37 122.9(11) . . ?
N1 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
C13 C18 C19 120.9(9) . . ?
C13 C18 C17 116.8(11) . . ?
C17 C18 C19 122.1(10) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.3(11) . . ?
C34 C33 H33 120.4 . . ?
C13 C14 H14 117.9 . . ?
C13 C14 C15 124.2(12) . . ?
C15 C14 H14 117.9 . . ?
C50 C51 H51 117.8 . . ?
C50 C51 C52 124.3(13) . . ?
C52 C51 H51 117.8 . . ?
C3 C2 C1 119.0(10) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118.3(13) . . ?
C16 C15 H15 120.9 . . ?
C50 C49 S2 120.7(9) . . ?
C54 C49 S2 124.6(10) . . ?
C54 C49 C50 114.8(12) . . ?
O7 C56 H56A 109.5 . . ?
O7 C56 H56B 109.5 . . ?
O7 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C18 C17 H17 116.4 . . ?
C16 C17 C18 127.1(12) . . ?
C16 C17 H17 116.4 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C16 H16 121.5 . . ?
C17 C16 C15 117.0(12) . . ?
C17 C16 H16 121.5 . . ?
C51 C52 H52 122.5 . . ?
C51 C52 C53 115.0(12) . . ?
C53 C52 H52 122.5 . . ?
C54 C53 C52 122.8(14) . . ?
C54 C53 H53 118.6 . . ?
C52 C53 H53 118.6 . . ?

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 S2 C49 C50 -33.9(11) . . . . ?
Zn1 S2 C49 C54 148.3(10) . . . . ?
Zn1 S1 C41 C46 42.9(9) . . . . ?
Zn1 S1 C41 C42 -140.4(7) . . . . ?
Zn1 O4 C47 O5 -179.8(6) . . . . ?
Zn1 O4 C47 C46 1.7(16) . . . . ?
Zn1 N2 C40 C39 5.2(10) . . . . ?
Zn1 N2 C40 C32 -174.8(7) . . . . ?
Zn1 N2 C29 C30 172.5(8) . . . . ?
Zn1 N1 C39 C40 -3.8(11) . . . . ?
Zn1 N1 C39 C35 177.9(8) . . . . ?
Zn1 N1 C38 C37 179.3(9) . . . . ?
Zn2 S3 C13 C18 -147.9(8) . . . . ?
Zn2 S3 C13 C14 33.6(11) . . . . ?
Zn2 S4 C21 C26 -42.7(9) . . . . ?
Zn2 S4 C21 C22 139.8(8) . . . . ?
Zn2 O3 C27 O8 -179.4(6) . . . . ?
Zn2 O3 C27 C26 -1.5(15) . . . . ?
Zn2 N3 C12 C4 175.7(7) . . . . ?
Zn2 N3 C12 C11 -5.8(11) . . . . ?
Zn2 N3 C1 C2 -172.3(8) . . . . ?
Zn2 N4 C11 C7 -177.2(7) . . . . ?
Zn2 N4 C11 C12 5.7(10) . . . . ?
Zn2 N4 C10 C9 174.9(8) . . . . ?
S3 C13 C18 C19 2.1(14) . . . . ?
S3 C13 C18 C17 176.2(8) . . . . ?
S3 C13 C14 C15 -174.8(11) . . . . ?
S4 C21 C22 C23 178.1(9) . . . . ?
O3 C27 C26 C25 -156.0(10) . . . . ?
O3 C27 C26 C21 24.6(16) . . . . ?
N3 C12 C11 N4 0.0(13) . . . . ?
N3 C12 C11 C7 -177.1(9) . . . . ?
N3 C1 C2 C3 -1.3(17) . . . . ?
O1 C19 C18 C13 -41.2(17) . . . . ?
O1 C19 C18 C17 144.9(12) . . . . ?
O8 C27 C26 C25 22.0(13) . . . . ?
O8 C27 C26 C21 -157.4(9) . . . . ?
N2 C40 C39 N1 -0.8(13) . . . . ?
N2 C40 C39 C35 177.5(9) . . . . ?
N2 C40 C32 C31 1.6(14) . . . . ?
N2 C40 C32 C33 -176.8(9) . . . . ?
N4 C10 C9 C8 4.3(19) . . . . ?
O2 C19 C18 C13 143.6(10) . . . . ?
O2 C19 C18 C17 -30.3(14) . . . . ?
N1 C39 C35 C34 179.6(9) . . . . ?
N1 C39 C35 C36 -0.6(15) . . . . ?
C46 C45 C44 C43 1.1(18) . . . . ?
C40 N2 C29 C30 -1.9(14) . . . . ?
C40 C39 C35 C34 1.4(14) . . . . ?
C40 C39 C35 C36 -178.9(9) . . . . ?
C40 C32 C31 C30 -2.0(15) . . . . ?
C40 C32 C33 C34 -3.0(16) . . . . ?
O6 C55 C54 C49 33(2) . . . . ?
O6 C55 C54 C53 -144.1(14) . . . . ?
C27 C26 C21 S4 3.5(14) . . . . ?
C27 C26 C21 C22 -179.1(10) . . . . ?
C39 N1 C38 C37 -6.6(17) . . . . ?
C39 C40 C32 C31 -178.4(9) . . . . ?
C39 C40 C32 C33 3.3(14) . . . . ?
C39 C35 C34 C33 -1.2(17) . . . . ?
C39 C35 C36 C37 1.8(16) . . . . ?
C4 C5 C6 C7 2.0(18) . . . . ?
C4 C3 C2 C1 -1.1(17) . . . . ?
C4 C12 C11 N4 178.5(8) . . . . ?
C4 C12 C11 C7 1.5(14) . . . . ?
C47 C46 C45 C44 -178.8(10) . . . . ?
C47 C46 C41 S1 -4.8(14) . . . . ?
C47 C46 C41 C42 178.4(9) . . . . ?
C5 C4 C3 C2 -178.5(11) . . . . ?
C5 C4 C12 N3 178.0(9) . . . . ?
C5 C4 C12 C11 -0.5(14) . . . . ?
C7 C8 C9 C10 -4.1(18) . . . . ?
C29 N2 C40 C39 -179.7(8) . . . . ?
C29 N2 C40 C32 0.4(13) . . . . ?
C29 C30 C31 C32 0.7(15) . . . . ?
C25 C26 C21 S4 -175.9(8) . . . . ?
C25 C26 C21 C22 1.4(15) . . . . ?
C25 C24 C23 C22 -0.4(19) . . . . ?
C26 C25 C24 C23 2.5(19) . . . . ?
C26 C21 C22 C23 0.5(17) . . . . ?
C48 O5 C47 O4 -1.0(14) . . . . ?
C48 O5 C47 C46 177.7(8) . . . . ?
O7 C55 C54 C49 -142.8(12) . . . . ?
O7 C55 C54 C53 40.1(16) . . . . ?
C3 C4 C5 C6 -179.3(11) . . . . ?
C3 C4 C12 N3 -3.7(14) . . . . ?
C3 C4 C12 C11 177.8(8) . . . . ?
C45 C46 C47 O4 155.5(10) . . . . ?
C45 C46 C47 O5 -23.1(13) . . . . ?
C45 C46 C41 S1 176.5(8) . . . . ?
C45 C46 C41 C42 -0.3(14) . . . . ?
C45 C44 C43 C42 -1.7(18) . . . . ?
C41 C46 C47 O4 -23.3(15) . . . . ?
C41 C46 C47 O5 158.1(8) . . . . ?
C41 C46 C45 C44 -0.1(16) . . . . ?
C41 C42 C43 C44 1.3(18) . . . . ?
C12 N3 C1 C2 1.0(15) . . . . ?
C12 C4 C5 C6 -1.2(16) . . . . ?
C12 C4 C3 C2 3.4(15) . . . . ?
C55 C54 C49 S2 2.1(18) . . . . ?
C55 C54 C49 C50 -175.8(11) . . . . ?
C55 C54 C53 C52 174.8(12) . . . . ?
C19 C18 C17 C16 177.2(12) . . . . ?
C32 C40 C39 N1 179.1(9) . . . . ?
C32 C40 C39 C35 -2.5(14) . . . . ?
C1 N3 C12 C4 1.6(14) . . . . ?
C1 N3 C12 C11 -179.9(9) . . . . ?
C21 C22 C23 C24 -1.1(19) . . . . ?
C6 C7 C8 C9 179.4(11) . . . . ?
C6 C7 C11 N4 -177.7(9) . . . . ?
C6 C7 C11 C12 -0.8(15) . . . . ?
C13 C18 C17 C16 3.1(18) . . . . ?
C13 C14 C15 C16 -5(2) . . . . ?
C8 C7 C6 C5 -177.9(11) . . . . ?
C8 C7 C11 N4 -0.6(15) . . . . ?
C8 C7 C11 C12 176.3(10) . . . . ?
C35 C34 C33 C32 1.9(17) . . . . ?
C31 C30 C29 N2 1.4(16) . . . . ?
C31 C32 C33 C34 178.7(11) . . . . ?
C34 C35 C36 C37 -178.4(11) . . . . ?
C11 N4 C10 C9 -2.6(17) . . . . ?
C11 C7 C6 C5 -1.0(16) . . . . ?
C11 C7 C8 C9 2.5(17) . . . . ?
C10 N4 C11 C7 0.7(14) . . . . ?
C10 N4 C11 C12 -176.4(9) . . . . ?
C43 C42 C41 S1 -177.5(9) . . . . ?
C43 C42 C41 C46 -0.3(15) . . . . ?
C28 O8 C27 O3 3.0(13) . . . . ?
C28 O8 C27 C26 -175.3(8) . . . . ?
C24 C25 C26 C27 177.5(10) . . . . ?
C24 C25 C26 C21 -3.0(16) . . . . ?
C50 C51 C52 C53 -1(2) . . . . ?
C36 C35 C34 C33 179.1(11) . . . . ?
C36 C37 C38 N1 8(2) . . . . ?
C38 N1 C39 C40 -178.8(10) . . . . ?
C38 N1 C39 C35 2.9(15) . . . . ?
C38 C37 C36 C35 -5.3(19) . . . . ?
C18 C13 C14 C15 6.6(19) . . . . ?
C18 C17 C16 C15 -2(2) . . . . ?
C33 C32 C31 C30 176.3(10) . . . . ?
C14 C13 C18 C19 -179.4(10) . . . . ?
C14 C13 C18 C17 -5.2(15) . . . . ?
C14 C15 C16 C17 2(2) . . . . ?
C51 C50 C49 S2 -178.1(10) . . . . ?
C51 C50 C49 C54 -0.2(18) . . . . ?
C51 C52 C53 C54 2(2) . . . . ?
C49 C50 C51 C52 0(2) . . . . ?
C49 C54 C53 C52 -2(2) . . . . ?
C56 O7 C55 O6 7.2(19) . . . . ?
C56 O7 C55 C54 -176.8(11) . . . . ?
C20 O2 C19 O1 7.2(17) . . . . ?
C20 O2 C19 C18 -177.4(11) . . . . ?
C53 C54 C49 S2 179.1(10) . . . . ?
C53 C54 C49 C50 1.2(17) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.195
_oxdiff_exptl_absorpt_empirical_full_min 0.813
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.41(2)
2 0.59(2)

