# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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 
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data_32069104_a
_database_code_depnum_ccdc_archive 'CCDC 2487455'
loop_
_audit_author_name
_audit_author_address
'Berta Covelo'
;Universidade de Vigo
Spain
;
_audit_update_record             
;
2025-09-11 deposited with the CCDC.	2025-10-31 downloaded from the CCDC.
;
_audit_creation_date             2024-02-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H20 Cu N2 O6 S2, C2 H3 N'
_chemical_formula_sum            'C27 H23 Cu N3 O6 S2'
_chemical_formula_weight         613.14
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 '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'

_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   24.5240(7)
_cell_length_b                   15.8085(5)
_cell_length_c                   7.1593(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2775.57(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.855
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1515 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.7640.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.019
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            25226
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         2.577
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_full    0.904
_reflns_Friedel_fraction_max     0.908
_reflns_number_gt                4648
_reflns_number_total             5432
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.364(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5432
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+0.6434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0749
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.636(16)
 0.364(16)
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, All O(H) groups
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C44(H44), C45(H45), C46(H46), C47(H47)
3.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C)
3.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6)
;
_atom_sites_solution_hydrogens   geom
_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
C1 C 0.58488(15) 0.5410(2) 0.5988(7) 0.0144(8) Uani 1 1 d . . . . .
H1 H 0.620673 0.519084 0.583309 0.017 Uiso 1 1 calc R U . . .
C2 C 0.54147(14) 0.4852(2) 0.6004(8) 0.0150(7) Uani 1 1 d . . . . .
H2 H 0.547612 0.426212 0.585886 0.018 Uiso 1 1 calc R U . . .
C3 C 0.48879(14) 0.5159(2) 0.6233(7) 0.0129(8) Uani 1 1 d . . . . .
C4 C 0.48226(16) 0.6031(2) 0.6487(6) 0.0164(10) Uani 1 1 d . . . . .
H4 H 0.447132 0.626615 0.669290 0.020 Uiso 1 1 calc R U . . .
C5 C 0.52771(16) 0.6541(2) 0.6432(6) 0.0162(10) Uani 1 1 d . . . . .
H5 H 0.522768 0.713311 0.657783 0.019 Uiso 1 1 calc R U . . .
C6 C 0.37489(16) 0.5027(3) 0.6565(6) 0.0166(9) Uani 1 1 d . . . . .
H6A H 0.380230 0.540280 0.765631 0.020 Uiso 1 1 calc R U . . .
H6B H 0.343850 0.464602 0.683399 0.020 Uiso 1 1 calc R U . . .
C7 C 0.30195(18) 0.6237(3) 0.5124(6) 0.0154(9) Uani 1 1 d . . . . .
C8 C 0.27295(18) 0.6182(3) 0.6772(6) 0.0169(9) Uani 1 1 d . . . . .
H8 H 0.284441 0.580851 0.773381 0.020 Uiso 1 1 calc R U . . .
C9 C 0.22672(17) 0.6680(3) 0.7008(6) 0.0166(9) Uani 1 1 d . . . . .
H9 H 0.207163 0.663835 0.814935 0.020 Uiso 1 1 calc R U . . .
C10 C 0.28374(18) 0.6807(3) 0.3762(7) 0.0192(9) Uani 1 1 d . . . . .
H10 H 0.302987 0.686918 0.261855 0.023 Uiso 1 1 calc R U . . .
C11 C 0.23752(17) 0.7276(3) 0.4105(6) 0.0191(9) Uani 1 1 d . . . . .
H11 H 0.225433 0.766158 0.317447 0.023 Uiso 1 1 calc R U . . .
C12 C 0.60041(18) 0.7670(3) 0.2781(6) 0.0143(9) Uani 1 1 d . . . . .
C13 C 0.56303(17) 0.8164(3) 0.1521(6) 0.0146(9) Uani 1 1 d . . . . .
C14 C 0.57322(17) 0.8185(2) -0.0403(6) 0.0143(9) Uani 1 1 d . . . . .
C15 C 0.54045(19) 0.8677(3) -0.1578(7) 0.0196(10) Uani 1 1 d . . . . .
H15 H 0.548250 0.870934 -0.287573 0.024 Uiso 1 1 calc R U . . .
C16 C 0.49655(19) 0.9117(3) -0.0840(7) 0.0252(10) Uani 1 1 d . . . . .
H16 H 0.473851 0.944263 -0.163893 0.030 Uiso 1 1 calc R U . . .
C17 C 0.48555(17) 0.9082(3) 0.1073(10) 0.0288(10) Uani 1 1 d . . . . .
H17 H 0.454944 0.937317 0.157143 0.035 Uiso 1 1 calc R U . . .
C18 C 0.51937(19) 0.8622(3) 0.2238(7) 0.0241(10) Uani 1 1 d . . . . .
H18 H 0.512714 0.861972 0.354529 0.029 Uiso 1 1 calc R U . . .
C41 C 0.71823(19) 0.5885(3) 0.7207(7) 0.0195(11) Uani 1 1 d . . . . .
C42 C 0.76178(18) 0.5596(3) 0.8544(7) 0.0214(10) Uani 1 1 d . . . . .
C43 C 0.8012(2) 0.5005(3) 0.7978(8) 0.0277(11) Uani 1 1 d . . . . .
C44 C 0.84176(18) 0.4752(3) 0.9243(9) 0.0315(12) Uani 1 1 d . . . . .
H44 H 0.868864 0.435724 0.887082 0.038 Uiso 1 1 calc R U . . .
C45 C 0.84209(17) 0.5077(3) 1.1015(11) 0.0348(12) Uani 1 1 d . . . . .
H45 H 0.869154 0.489110 1.187072 0.042 Uiso 1 1 calc R U . . .
C46 C 0.8041(2) 0.5671(3) 1.1598(8) 0.0314(12) Uani 1 1 d . . . . .
H46 H 0.805573 0.589903 1.282410 0.038 Uiso 1 1 calc R U . . .
C47 C 0.7639(2) 0.5924(3) 1.0354(7) 0.0251(11) Uani 1 1 d . . . . .
H47 H 0.737422 0.632617 1.073966 0.030 Uiso 1 1 calc R U . . .
Cu1 Cu 0.64145(2) 0.70606(3) 0.60723(8) 0.01359(12) Uani 1 1 d . . . . .
N1 N 0.57849(12) 0.62508(18) 0.6184(6) 0.0146(6) Uani 1 1 d . . . . .
N2 N 0.20854(14) 0.7215(2) 0.5705(5) 0.0167(9) Uani 1 1 d . . . . .
O1 O 0.59579(12) 0.77987(17) 0.4522(4) 0.0161(6) Uani 1 1 d . . . . .
O2 O 0.63407(12) 0.71703(17) 0.2053(4) 0.0171(7) Uani 1 1 d . . . . .
O3 O 0.61463(12) 0.77415(19) -0.1167(5) 0.0180(7) Uani 1 1 d . . . . .
H3 H 0.630469 0.746127 -0.033063 0.027 Uiso 1 1 calc R U . . .
O4 O 0.68346(12) 0.63959(17) 0.7858(4) 0.0182(7) Uani 1 1 d . . . . .
O5 O 0.71902(14) 0.5637(2) 0.5545(5) 0.0289(9) Uani 1 1 d . . . . .
O6 O 0.80176(14) 0.46824(19) 0.6239(7) 0.0374(8) Uani 1 1 d . . . . .
H6 H 0.777471 0.491746 0.559466 0.056 Uiso 1 1 calc R U . . .
S1 S 0.43577(4) 0.44119(5) 0.61662(19) 0.0152(2) Uani 1 1 d . . . . .
S2 S 0.36017(4) 0.56550(6) 0.45126(15) 0.0177(2) Uani 1 1 d . . . . .
C31 C 0.3754(2) 0.7376(3) 0.8745(9) 0.0333(12) Uani 1 1 d . . . . .
C32 C 0.3729(2) 0.8045(3) 0.7338(10) 0.0466(16) Uani 1 1 d . . . . .
H32A H 0.405132 0.801117 0.653072 0.070 Uiso 1 1 calc R U . . .
H32B H 0.372138 0.859768 0.795974 0.070 Uiso 1 1 calc R U . . .
H32C H 0.339931 0.797650 0.658200 0.070 Uiso 1 1 calc R U . . .
N3 N 0.3769(2) 0.6838(3) 0.9795(7) 0.0442(12) Uani 1 1 d . . . . .


_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
C1 H1 0.9500 . ?
C1 C2 1.383(5) . ?
C1 N1 1.346(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(5) . ?
C3 C4 1.400(5) . ?
C3 S1 1.757(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(5) . ?
C5 H5 0.9500 . ?
C5 N1 1.339(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 S1 1.805(4) . ?
C6 S2 1.809(4) . ?
C7 C8 1.380(6) . ?
C7 C10 1.401(6) . ?
C7 S2 1.754(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(6) . ?
C9 H9 0.9500 . ?
C9 N2 1.335(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(6) . ?
C11 H11 0.9500 . ?
C11 N2 1.351(6) . ?
C12 C13 1.504(6) . ?
C12 O1 1.268(5) . ?
C12 O2 1.256(5) . ?
C13 C14 1.400(7) . ?
C13 C18 1.391(6) . ?
C14 C15 1.399(6) . ?
C14 O3 1.350(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(7) . ?
C18 H18 0.9500 . ?
C41 C42 1.505(7) . ?
C41 O4 1.263(6) . ?
C41 O5 1.253(6) . ?
C42 C43 1.404(6) . ?
C42 C47 1.397(7) . ?
C43 C44 1.403(7) . ?
C43 O6 1.346(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.369(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.386(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.388(7) . ?
C47 H47 0.9500 . ?
Cu1 N1 2.007(3) . ?
Cu1 N2 2.022(3) 3_565 ?
Cu1 O1 1.961(3) . ?
Cu1 O3 2.345(3) 1_556 ?
Cu1 O4 1.949(3) . ?
O3 H3 0.8400 . ?
O6 H6 0.8400 . ?
C31 C32 1.462(9) . ?
C31 N3 1.135(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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
C2 C1 H1 118.7 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.7(3) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 117.7(3) . . ?
C2 C3 S1 116.7(3) . . ?
C4 C3 S1 125.5(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 118.1 . . ?
N1 C5 C4 123.8(3) . . ?
N1 C5 H5 118.1 . . ?
H6A C6 H6B 108.2 . . ?
S1 C6 H6A 109.8 . . ?
S1 C6 H6B 109.8 . . ?
S1 C6 S2 109.4(2) . . ?
S2 C6 H6A 109.8 . . ?
S2 C6 H6B 109.8 . . ?
C8 C7 C10 118.1(4) . . ?
C8 C7 S2 126.8(3) . . ?
C10 C7 S2 115.0(3) . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(4) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 118.5 . . ?
N2 C9 C8 123.1(4) . . ?
N2 C9 H9 118.5 . . ?
C7 C10 H10 120.5 . . ?
C11 C10 C7 119.0(4) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 118.5 . . ?
N2 C11 C10 123.0(4) . . ?
N2 C11 H11 118.5 . . ?
O1 C12 C13 116.9(4) . . ?
O2 C12 C13 118.6(4) . . ?
O2 C12 O1 124.5(4) . . ?
C14 C13 C12 119.6(4) . . ?
C18 C13 C12 121.2(4) . . ?
C18 C13 C14 119.2(4) . . ?
C15 C14 C13 120.2(4) . . ?
O3 C14 C13 121.3(4) . . ?
O3 C14 C15 118.5(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.7(4) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.8(5) . . ?
C17 C18 H18 119.6 . . ?
O4 C41 C42 116.0(4) . . ?
O5 C41 C42 119.9(4) . . ?
O5 C41 O4 124.1(5) . . ?
C43 C42 C41 120.5(5) . . ?
C47 C42 C41 120.3(4) . . ?
C47 C42 C43 119.3(5) . . ?
C44 C43 C42 119.4(5) . . ?
O6 C43 C42 121.7(5) . . ?
O6 C43 C44 118.8(5) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.7(5) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 119.0 . . ?
C44 C45 C46 121.9(5) . . ?
C46 C45 H45 119.0 . . ?
C45 C46 H46 120.7 . . ?
C45 C46 C47 118.7(5) . . ?
C47 C46 H46 120.7 . . ?
C42 C47 H47 119.5 . . ?
C46 C47 C42 121.0(5) . . ?
C46 C47 H47 119.5 . . ?
N1 Cu1 N2 172.93(15) . 3_565 ?
N1 Cu1 O3 92.49(15) . 1_556 ?
N2 Cu1 O3 94.46(13) 3_565 1_556 ?
O1 Cu1 N1 87.86(13) . . ?
O1 Cu1 N2 93.09(13) . 3_565 ?
O1 Cu1 O3 92.51(12) . 1_556 ?
O4 Cu1 N1 92.10(14) . . ?
O4 Cu1 N2 87.74(13) . 3_565 ?
O4 Cu1 O1 173.47(13) . . ?
O4 Cu1 O3 80.97(12) . 1_556 ?
C1 N1 Cu1 122.4(2) . . ?
C5 N1 C1 117.4(3) . . ?
C5 N1 Cu1 120.2(2) . . ?
C9 N2 C11 117.5(4) . . ?
C9 N2 Cu1 122.6(3) . 3_465 ?
C11 N2 Cu1 119.8(3) . 3_465 ?
C12 O1 Cu1 114.2(3) . . ?
C14 O3 Cu1 142.3(3) . 1_554 ?
C14 O3 H3 109.5 . . ?
Cu1 O3 H3 103.2 1_554 . ?
C41 O4 Cu1 117.4(3) . . ?
C43 O6 H6 109.5 . . ?
C3 S1 C6 104.21(18) . . ?
C7 S2 C6 104.33(19) . . ?
N3 C31 C32 177.9(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 O5 0.95 2.52 3.324(5) 142.3 . yes
C2 H2 N3 0.95 2.65 3.448(6) 141.8 2_664 yes
C4 H4 S2 0.95 2.81 3.364(4) 117.8 . yes
C9 H9 O3 0.95 2.52 3.178(5) 126.5 3_466 yes
C11 H11 O2 0.95 2.39 3.059(5) 126.7 3_465 yes
C15 H15 O1 0.95 2.63 3.401(6) 138.9 1_554 yes
C44 H44 O1 0.95 2.65 3.453(5) 142.2 4_645 yes
O3 H3 O2 0.84 1.77 2.521(4) 147.9 . yes
O6 H6 O5 0.84 1.83 2.577(5) 147.2 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -1.6(7) . . . . ?
C1 C2 C3 S1 178.1(4) . . . . ?
C2 C1 N1 C5 1.1(8) . . . . ?
C2 C1 N1 Cu1 -177.9(4) . . . . ?
C2 C3 C4 C5 2.2(7) . . . . ?
C2 C3 S1 C6 178.6(4) . . . . ?
C3 C4 C5 N1 -1.4(7) . . . . ?
C4 C3 S1 C6 -1.7(5) . . . . ?
C4 C5 N1 C1 -0.3(7) . . . . ?
C4 C5 N1 Cu1 178.7(3) . . . . ?
C7 C8 C9 N2 0.2(6) . . . . ?
C7 C10 C11 N2 0.0(7) . . . . ?
C8 C7 C10 C11 -1.0(6) . . . . ?
C8 C7 S2 C6 -3.2(4) . . . . ?
C8 C9 N2 C11 -1.2(6) . . . . ?
C8 C9 N2 Cu1 -179.7(3) . . . 3_465 ?
C10 C7 C8 C9 0.9(6) . . . . ?
C10 C7 S2 C6 177.4(3) . . . . ?
C10 C11 N2 C9 1.1(6) . . . . ?
C10 C11 N2 Cu1 179.6(3) . . . 3_465 ?
C12 C13 C14 C15 -176.7(4) . . . . ?
C12 C13 C14 O3 2.9(6) . . . . ?
C12 C13 C18 C17 179.3(4) . . . . ?
C13 C12 O1 Cu1 175.0(3) . . . . ?
C13 C14 C15 C16 -2.5(6) . . . . ?
C13 C14 O3 Cu1 150.9(4) . . . 1_554 ?
C14 C13 C18 C17 1.3(7) . . . . ?
C14 C15 C16 C17 1.1(7) . . . . ?
C15 C14 O3 Cu1 -29.4(6) . . . 1_554 ?
C15 C16 C17 C18 1.5(7) . . . . ?
C16 C17 C18 C13 -2.7(7) . . . . ?
C18 C13 C14 C15 1.3(6) . . . . ?
C18 C13 C14 O3 -179.1(4) . . . . ?
C41 C42 C43 C44 179.3(4) . . . . ?
C41 C42 C43 O6 0.4(7) . . . . ?
C41 C42 C47 C46 -179.4(4) . . . . ?
C42 C41 O4 Cu1 160.9(3) . . . . ?
C42 C43 C44 C45 0.7(7) . . . . ?
C43 C42 C47 C46 -0.3(7) . . . . ?
C43 C44 C45 C46 -1.6(7) . . . . ?
C44 C45 C46 C47 1.6(7) . . . . ?
C45 C46 C47 C42 -0.6(7) . . . . ?
C47 C42 C43 C44 0.3(7) . . . . ?
C47 C42 C43 O6 -178.6(4) . . . . ?
N1 C1 C2 C3 -0.1(8) . . . . ?
O1 C12 C13 C14 167.0(4) . . . . ?
O1 C12 C13 C18 -10.9(6) . . . . ?
O2 C12 C13 C14 -12.4(6) . . . . ?
O2 C12 C13 C18 169.7(4) . . . . ?
O2 C12 O1 Cu1 -5.7(5) . . . . ?
O3 C14 C15 C16 177.9(4) . . . . ?
O4 C41 C42 C43 177.7(4) . . . . ?
O4 C41 C42 C47 -3.3(6) . . . . ?
O5 C41 C42 C43 -4.4(7) . . . . ?
O5 C41 C42 C47 174.6(4) . . . . ?
O5 C41 O4 Cu1 -17.0(6) . . . . ?
O6 C43 C44 C45 179.6(4) . . . . ?
S1 C3 C4 C5 -177.4(4) . . . . ?
S1 C6 S2 C7 -178.2(2) . . . . ?
S2 C6 S1 C3 72.1(3) . . . . ?
S2 C7 C8 C9 -178.5(3) . . . . ?
S2 C7 C10 C11 178.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.636(16)
2 0.364(16)

####################################################################### 
# 
# 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_32068702_0m
_database_code_depnum_ccdc_archive 'CCDC 2487460'
loop_
_audit_author_name
_audit_author_address
'Berta Covelo'
;Universidade de Vigo
Spain
;
_audit_update_record             
;
2025-09-11 deposited with the CCDC.	2025-10-31 downloaded from the CCDC.
;
_audit_creation_date             2020-11-15
_audit_creation_method           
; 
Olex2 1.3 
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145) 
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H20 N2 O6 S2 Zn'
_chemical_formula_sum            'C25 H20 N2 O6 S2 Zn'
_chemical_formula_weight         573.92
_chemical_melting_point          ?
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6079(3)
_cell_length_b                   11.9634(3)
_cell_length_c                   16.0231(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.5900(10)
_cell_angle_gamma                90
_cell_volume                     2416.69(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9821
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.779
_shelx_estimated_absorpt_T_min   0.723
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0768 before and 0.0453 after correction. 
The Ratio of minimum to maximum transmission is 0.8076. 
The λ/2 correction factor is Not present. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.213
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40213
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.303
_diffrn_reflns_theta_min         2.542
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5581
_reflns_number_total             5997
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5997
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0230
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+1.2433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0578
_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 O(H) groups 
2.a Secondary CH2 refined with riding coordinates: 
 C6(H6A,H6B) 
2.b Aromatic/amide H refined with riding coordinates: 
 C8(H8), C11(H11), C2(H2), C9(H9), C18(H18), C10(H10), C1(H1), C17(H17), 
 C25(H25), C4(H4), C5(H5), C15(H15), C24(H24), C16(H16), C22(H22), C23(H23) 
2.c Idealised tetrahedral OH refined as rotating group: 
 O12(H12), O34(H34) 
;
_atom_sites_solution_hydrogens   geom
_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 0.29789(2) 0.76595(2) 0.35518(2) 0.01713(5) Uani 1 1 d . . . . .
S1 S 0.74932(2) 0.94317(3) 0.51765(2) 0.02036(7) Uani 1 1 d . . . . .
S2 S 0.92366(2) 0.85994(3) 0.62994(2) 0.02205(7) Uani 1 1 d . . . . .
O1 O 0.33367(7) 0.61153(8) 0.33037(6) 0.0233(2) Uani 1 1 d . . . . .
O2 O 0.16871(8) 0.60212(9) 0.28032(6) 0.0252(2) Uani 1 1 d . . . . .
O3 O 0.23738(8) 0.87270(9) 0.27699(6) 0.0252(2) Uani 1 1 d . . . . .
O12 O 0.10302(8) 0.42294(10) 0.20919(7) 0.0301(2) Uani 1 1 d . . . . .
H12 H 0.098871 0.487721 0.229110 0.045 Uiso 1 1 calc R U . . .
O34 O 0.36959(8) 0.95029(10) 0.05028(7) 0.0317(2) Uani 1 1 d . . . . .
H34 H 0.394390 0.912246 0.089989 0.048 Uiso 1 1 calc R U . . .
N1 N 0.43953(8) 0.81906(9) 0.40316(6) 0.0174(2) Uani 1 1 d . . . . .
N2 N 1.18319(8) 0.78562(9) 0.44294(6) 0.0153(2) Uani 1 1 d . . . . .
O4 O 0.36990(8) 0.84709(11) 0.18948(7) 0.0383(3) Uani 1 1 d . . . . .
C7 C 1.02109(9) 0.83429(10) 0.55444(8) 0.0161(2) Uani 1 1 d . . . . .
C8 C 1.00327(10) 0.83994(11) 0.46858(8) 0.0181(2) Uani 1 1 d . . . . .
H8 H 0.935755 0.860929 0.446882 0.022 Uiso 1 1 calc R U . . .
C11 C 1.20038(10) 0.78306(10) 0.52603(8) 0.0166(2) Uani 1 1 d . . . . .
H11 H 1.269349 0.764439 0.546022 0.020 Uiso 1 1 calc R U . . .
C2 C 0.57473(10) 0.95782(11) 0.41951(8) 0.0191(2) Uani 1 1 d . . . . .
H2 H 0.600641 1.030002 0.405747 0.023 Uiso 1 1 calc R U . . .
C9 C 1.08571(10) 0.81442(11) 0.41546(8) 0.0178(2) Uani 1 1 d . . . . .
H9 H 1.072914 0.817365 0.356975 0.021 Uiso 1 1 calc R U . . .
C14 C 0.19875(11) 0.37869(12) 0.22854(8) 0.0221(3) Uani 1 1 d . . . . .
C3 C 0.63291(9) 0.88828(10) 0.47326(8) 0.0166(2) Uani 1 1 d . . . . .
C18 C 0.37408(10) 0.38860(11) 0.29086(8) 0.0202(2) Uani 1 1 d . . . . .
H18 H 0.426786 0.429185 0.320905 0.024 Uiso 1 1 calc R U . . .
C10 C 1.12254(10) 0.80620(11) 0.58357(8) 0.0171(2) Uani 1 1 d . . . . .
H10 H 1.137637 0.803082 0.641735 0.021 Uiso 1 1 calc R U . . .
C1 C 0.47967(10) 0.92083(11) 0.38673(8) 0.0187(2) Uani 1 1 d . . . . .
H1 H 0.440658 0.969335 0.350898 0.022 Uiso 1 1 calc R U . . .
C20 C 0.22237(10) 0.95535(11) 0.14428(8) 0.0198(2) Uani 1 1 d . . . . .
C13 C 0.27696(10) 0.43951(11) 0.27233(8) 0.0184(2) Uani 1 1 d . . . . .
C17 C 0.39480(11) 0.27987(12) 0.26612(9) 0.0232(3) Uani 1 1 d . . . . .
H17 H 0.460933 0.245753 0.279248 0.028 Uiso 1 1 calc R U . . .
C25 C 0.11799(11) 0.99002(11) 0.16006(9) 0.0213(3) Uani 1 1 d . . . . .
H25 H 0.086183 0.972939 0.212017 0.026 Uiso 1 1 calc R U . . .
C4 C 0.59264(10) 0.78148(11) 0.48869(8) 0.0196(2) Uani 1 1 d . . . . .
H4 H 0.630334 0.730896 0.523775 0.024 Uiso 1 1 calc R U . . .
C6 C 0.80227(10) 0.82487(11) 0.57556(8) 0.0193(2) Uani 1 1 d . . . . .
H6A H 0.749074 0.799378 0.616396 0.023 Uiso 1 1 calc R U . . .
H6B H 0.815823 0.762464 0.536516 0.023 Uiso 1 1 calc R U . . .
C5 C 0.49717(10) 0.75040(11) 0.45221(8) 0.0197(2) Uani 1 1 d . . . . .
H5 H 0.471123 0.677172 0.462275 0.024 Uiso 1 1 calc R U . . .
C12 C 0.25732(10) 0.55855(11) 0.29571(8) 0.0194(2) Uani 1 1 d . . . . .
C15 C 0.22017(12) 0.26931(12) 0.20334(9) 0.0269(3) Uani 1 1 d . . . . .
H15 H 0.167877 0.227864 0.173503 0.032 Uiso 1 1 calc R U . . .
C24 C 0.06151(12) 1.04891(12) 0.10019(10) 0.0271(3) Uani 1 1 d . . . . .
H24 H -0.008678 1.073463 0.111004 0.032 Uiso 1 1 calc R U . . .
C19 C 0.28166(10) 0.88732(12) 0.20739(8) 0.0219(3) Uani 1 1 d . . . . .
C16 C 0.31715(12) 0.22134(12) 0.22171(9) 0.0265(3) Uani 1 1 d . . . . .
H16 H 0.331211 0.147171 0.203765 0.032 Uiso 1 1 calc R U . . .
C21 C 0.26899(11) 0.98105(11) 0.06773(8) 0.0226(3) Uani 1 1 d . . . . .
C22 C 0.21130(12) 1.03881(12) 0.00695(9) 0.0263(3) Uani 1 1 d . . . . .
H22 H 0.242099 1.055327 -0.045486 0.032 Uiso 1 1 calc R U . . .
C23 C 0.10854(12) 1.07184(12) 0.02391(9) 0.0285(3) Uani 1 1 d . . . . .
H23 H 0.069149 1.111136 -0.017563 0.034 Uiso 1 1 calc R 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 O1 1.9437(10) . ?
Zn1 O3 1.9398(10) . ?
Zn1 N1 2.0385(11) . ?
Zn1 N2 2.0410(10) 1_455 ?
S1 C3 1.7521(13) . ?
S1 C6 1.8158(13) . ?
S2 C7 1.7598(12) . ?
S2 C6 1.8029(13) . ?
O1 C12 1.2750(16) . ?
O2 C12 1.2550(16) . ?
O3 C19 1.2644(16) . ?
O12 H12 0.8400 . ?
O12 C14 1.3511(17) . ?
O34 H34 0.8400 . ?
O34 C21 1.3526(17) . ?
N1 C1 1.3455(17) . ?
N1 C5 1.3449(17) . ?
N2 C11 1.3471(16) . ?
N2 C9 1.3460(16) . ?
O4 C19 1.2482(17) . ?
C7 C8 1.3933(17) . ?
C7 C10 1.3981(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.3843(17) . ?
C11 H11 0.9500 . ?
C11 C10 1.3815(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.3996(18) . ?
C2 C1 1.3766(18) . ?
C9 H9 0.9500 . ?
C14 C13 1.4071(18) . ?
C14 C15 1.397(2) . ?
C3 C4 1.3978(18) . ?
C18 H18 0.9500 . ?
C18 C13 1.3968(18) . ?
C18 C17 1.3854(19) . ?
C10 H10 0.9500 . ?
C1 H1 0.9500 . ?
C20 C25 1.4052(18) . ?
C20 C19 1.4928(19) . ?
C20 C21 1.3997(18) . ?
C13 C12 1.4938(18) . ?
C17 H17 0.9500 . ?
C17 C16 1.393(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.382(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.3836(18) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C5 H5 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.380(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.391(2) . ?
C16 H16 0.9500 . ?
C21 C22 1.393(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(2) . ?
C23 H23 0.9500 . ?

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
O1 Zn1 N1 99.74(4) . . ?
O1 Zn1 N2 114.71(4) . 1_455 ?
O3 Zn1 O1 125.74(4) . . ?
O3 Zn1 N1 112.06(4) . . ?
O3 Zn1 N2 95.30(4) . 1_455 ?
N1 Zn1 N2 109.17(4) . 1_455 ?
C3 S1 C6 102.56(6) . . ?
C7 S2 C6 102.84(6) . . ?
C12 O1 Zn1 112.69(8) . . ?
C19 O3 Zn1 119.11(9) . . ?
C14 O12 H12 109.5 . . ?
C21 O34 H34 109.5 . . ?
C1 N1 Zn1 122.55(9) . . ?
C5 N1 Zn1 119.74(9) . . ?
C5 N1 C1 117.70(11) . . ?
C11 N2 Zn1 124.77(8) . 1_655 ?
C9 N2 Zn1 117.08(8) . 1_655 ?
C9 N2 C11 117.78(10) . . ?
C8 C7 S2 124.31(10) . . ?
C8 C7 C10 118.62(11) . . ?
C10 C7 S2 117.07(9) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.81(11) . . ?
C9 C8 H8 120.6 . . ?
N2 C11 H11 118.4 . . ?
N2 C11 C10 123.15(11) . . ?
C10 C11 H11 118.4 . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.49(12) . . ?
N2 C9 C8 122.97(11) . . ?
N2 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
O12 C14 C13 122.11(13) . . ?
O12 C14 C15 118.41(12) . . ?
C15 C14 C13 119.48(13) . . ?
C2 C3 S1 117.29(10) . . ?
C4 C3 S1 125.10(10) . . ?
C4 C3 C2 117.60(11) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C13 121.07(12) . . ?
C7 C10 H10 120.7 . . ?
C11 C10 C7 118.63(11) . . ?
C11 C10 H10 120.7 . . ?
N1 C1 C2 122.95(12) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C25 C20 C19 120.16(12) . . ?
C21 C20 C25 119.69(13) . . ?
C21 C20 C19 120.10(12) . . ?
C14 C13 C12 120.06(12) . . ?
C18 C13 C14 119.26(12) . . ?
C18 C13 C12 120.64(11) . . ?
C18 C17 H17 120.5 . . ?
C18 C17 C16 118.98(13) . . ?
C16 C17 H17 120.5 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.16(13) . . ?
C24 C25 H25 119.9 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.13(12) . . ?
C5 C4 H4 120.4 . . ?
S1 C6 H6A 109.3 . . ?
S1 C6 H6B 109.3 . . ?
S2 C6 S1 111.81(7) . . ?
S2 C6 H6A 109.3 . . ?
S2 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N1 C5 C4 123.05(12) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
O1 C12 C13 117.18(11) . . ?
O2 C12 O1 123.07(12) . . ?
O2 C12 C13 119.75(12) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.10(13) . . ?
C16 C15 H15 119.9 . . ?
C25 C24 H24 120.4 . . ?
C25 C24 C23 119.28(14) . . ?
C23 C24 H24 120.4 . . ?
O3 C19 C20 116.76(12) . . ?
O4 C19 O3 123.51(13) . . ?
O4 C19 C20 119.72(12) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 C17 121.10(13) . . ?
C15 C16 H16 119.5 . . ?
O34 C21 C20 121.64(13) . . ?
O34 C21 C22 118.32(12) . . ?
C22 C21 C20 120.04(13) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.17(13) . . ?
C23 C22 H22 120.4 . . ?
C24 C23 H23 119.2 . . ?
C22 C23 C24 121.63(14) . . ?
C22 C23 H23 119.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O12 H12 O2 0.84 1.82 2.5613(15) 146.5 . yes
O34 H34 O4 0.84 1.80 2.5492(16) 146.9 . yes
C8 H8 S1 0.95 2.80 3.5280(13) 134.2 . yes
C8 H8 O12 0.95 2.65 3.2890(16) 125.1 2_655 yes
C9 H9 O3 0.95 2.54 3.0254(15) 112.1 1_655 yes
C10 H10 O2 0.95 2.52 3.3827(16) 151.0 4_676 yes
C5 H5 O34 0.95 2.45 3.2975(17) 148.9 4_576 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_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 C12 O2 -0.61(16) . . . . ?
Zn1 O1 C12 C13 178.81(8) . . . . ?
Zn1 O3 C19 O4 -9.07(19) . . . . ?
Zn1 O3 C19 C20 170.02(9) . . . . ?
Zn1 N1 C1 C2 179.34(9) . . . . ?
Zn1 N1 C5 C4 -178.33(10) . . . . ?
Zn1 N2 C11 C10 174.25(9) 1_655 . . . ?
Zn1 N2 C9 C8 -174.17(10) 1_655 . . . ?
S1 C3 C4 C5 177.19(10) . . . . ?
S2 C7 C8 C9 -177.97(10) . . . . ?
S2 C7 C10 C11 178.57(10) . . . . ?
O12 C14 C13 C18 179.59(12) . . . . ?
O12 C14 C13 C12 -2.71(18) . . . . ?
O12 C14 C15 C16 179.80(12) . . . . ?
O34 C21 C22 C23 -179.45(13) . . . . ?
N2 C11 C10 C7 -0.38(19) . . . . ?
C7 S2 C6 S1 -87.32(8) . . . . ?
C7 C8 C9 N2 -0.9(2) . . . . ?
C8 C7 C10 C11 -1.25(18) . . . . ?
C11 N2 C9 C8 -0.73(19) . . . . ?
C2 C3 C4 C5 -1.43(18) . . . . ?
C9 N2 C11 C10 1.37(18) . . . . ?
C14 C13 C12 O1 -175.45(11) . . . . ?
C14 C13 C12 O2 4.00(18) . . . . ?
C14 C15 C16 C17 0.7(2) . . . . ?
C3 S1 C6 S2 -179.00(6) . . . . ?
C3 C2 C1 N1 -0.78(19) . . . . ?
C3 C4 C5 N1 -1.1(2) . . . . ?
C18 C13 C12 O1 2.22(18) . . . . ?
C18 C13 C12 O2 -178.33(12) . . . . ?
C18 C17 C16 C15 -1.0(2) . . . . ?
C10 C7 C8 C9 1.84(19) . . . . ?
C1 N1 C5 C4 2.71(19) . . . . ?
C1 C2 C3 S1 -176.39(9) . . . . ?
C1 C2 C3 C4 2.33(18) . . . . ?
C20 C25 C24 C23 1.0(2) . . . . ?
C20 C21 C22 C23 1.1(2) . . . . ?
C13 C14 C15 C16 0.3(2) . . . . ?
C13 C18 C17 C16 0.34(19) . . . . ?
C17 C18 C13 C14 0.63(19) . . . . ?
C17 C18 C13 C12 -177.06(12) . . . . ?
C25 C20 C19 O3 -6.56(19) . . . . ?
C25 C20 C19 O4 172.57(13) . . . . ?
C25 C20 C21 O34 179.32(12) . . . . ?
C25 C20 C21 C22 -1.3(2) . . . . ?
C25 C24 C23 C22 -1.1(2) . . . . ?
C6 S1 C3 C2 -176.39(10) . . . . ?
C6 S1 C3 C4 5.00(12) . . . . ?
C6 S2 C7 C8 26.82(13) . . . . ?
C6 S2 C7 C10 -152.99(10) . . . . ?
C5 N1 C1 C2 -1.74(18) . . . . ?
C15 C14 C13 C18 -0.95(18) . . . . ?
C15 C14 C13 C12 176.75(12) . . . . ?
C19 C20 C25 C24 -177.23(12) . . . . ?
C19 C20 C21 O34 -3.2(2) . . . . ?
C19 C20 C21 C22 176.18(12) . . . . ?
C21 C20 C25 C24 0.2(2) . . . . ?
C21 C20 C19 O3 176.02(12) . . . . ?
C21 C20 C19 O4 -4.9(2) . . . . ?
C21 C22 C23 C24 0.1(2) . . . . ?

_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_32069101_0m
_database_code_depnum_ccdc_archive 'CCDC 2487461'
loop_
_audit_author_name
_audit_author_address
'Berta Covelo'
;Universidade de Vigo
Spain
;
_audit_update_record             
;
2025-09-11 deposited with the CCDC.	2025-10-31 downloaded from the CCDC.
;
_audit_creation_date             2024-03-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H20 N2 O6 S2 Zn, 0.5(H2 O)'
_chemical_formula_sum            'C25 H21 N2 O6.50 S2 Zn'
_chemical_formula_weight         582.93
_chemical_melting_point          ?
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.0306(5)
_cell_length_b                   13.8281(3)
_cell_length_c                   20.5871(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.5680(10)
_cell_angle_gamma                90
_cell_volume                     4887.1(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.746
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0732 before and 0.0532 after correction.
The Ratio of minimum to maximum transmission is 0.9053.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.106
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            96639
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.299
_diffrn_reflns_theta_min         1.891
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec high brillance I\muS microsource'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10607
_reflns_number_total             12133
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         12133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²+3.3936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0730
_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 O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O9(H9A,H9B)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C50(H50), C21(H21), C19(H19), C13(H13), C10(H10), C8(H8), C20(H20), C5(H5),
 C4(H4), C41(H41), C42(H42), C12(H12A), C16(H16), C11(H11), C43(H43), C15(H15),
 C29(H29), C40(H40), C9(H9), C22(H22), C34(H34A), C28(H28), C2(H2), C33(H33),
 C47(H47), C36(H36), C35(H35), C49(H49), C1(H1), C48(H48), C26(H26), C27(H27)
2.d Idealised tetrahedral OH refined as rotating group:
 O56(H56), O78(H78), O12(H12), O34(H34)
;
_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
Zn2 Zn 0.51361(2) 0.41009(2) 0.69912(2) 0.01765(5) Uani 1 1 d . . . . .
Zn1 Zn 0.02204(2) 0.79710(2) 0.26631(2) 0.01735(5) Uani 1 1 d . . . . .
S4 S 0.39137(2) 1.02386(3) 0.49183(2) 0.02116(9) Uani 1 1 d . . . . .
S3 S 0.37956(2) 0.94787(3) 0.35437(2) 0.02175(9) Uani 1 1 d . . . . .
S2 S 0.17331(2) 0.59789(3) 0.63146(2) 0.02286(9) Uani 1 1 d . . . . .
S1 S 0.11614(3) 0.45190(3) 0.50744(2) 0.02342(9) Uani 1 1 d . . . . .
O7 O 0.59104(7) 0.39803(9) 0.79849(7) 0.0228(2) Uani 1 1 d . . . . .
O5 O 0.55420(7) 0.47917(8) 0.63985(6) 0.0214(2) Uani 1 1 d . . . . .
O6 O 0.58967(7) 0.60975(9) 0.71057(7) 0.0219(2) Uani 1 1 d . . . . .
O8 O 0.50025(7) 0.31010(9) 0.81199(7) 0.0237(3) Uani 1 1 d . . . . .
O3 O -0.06328(7) 0.88463(9) 0.25176(7) 0.0242(3) Uani 1 1 d . . . . .
O56 O 0.68758(8) 0.72836(9) 0.70065(7) 0.0258(3) Uani 1 1 d . . . . .
H56 H 0.658354 0.704148 0.717383 0.039 Uiso 1 1 calc R U . . .
O1 O -0.00484(7) 0.73564(9) 0.17211(7) 0.0236(3) Uani 1 1 d . . . . .
O2 O -0.10336(7) 0.65904(9) 0.18120(6) 0.0229(2) Uani 1 1 d . . . . .
O78 O 0.53699(7) 0.20739(9) 0.92594(7) 0.0248(3) Uani 1 1 d . . . . .
H78 H 0.507954 0.229977 0.885231 0.037 Uiso 1 1 calc R U . . .
O9 O -0.15343(8) 0.68435(10) 0.29114(7) 0.0296(3) Uani 1 1 d G . . . .
H9A H -0.131660 0.678867 0.261828 0.044 Uiso 1 1 d G U . . .
H9B H -0.194917 0.718984 0.267578 0.044 Uiso 1 1 d G U . . .
O12 O -0.00290(7) 0.75866(10) 0.05054(7) 0.0273(3) Uani 1 1 d . . . . .
H12 H 0.011316 0.767263 0.094819 0.041 Uiso 1 1 calc R U . . .
O4 O 0.01151(7) 0.92338(9) 0.36496(7) 0.0268(3) Uani 1 1 d . . . . .
O34 O -0.04002(8) 1.04370(9) 0.43177(7) 0.0270(3) Uani 1 1 d . . . . .
H34 H -0.009124 1.003065 0.428094 0.040 Uiso 1 1 calc R U . . .
N3 N 0.12848(8) 0.85449(10) 0.28625(7) 0.0185(3) Uani 1 1 d . . . . .
N4 N 0.48454(8) 1.28372(10) 0.64068(8) 0.0187(3) Uani 1 1 d . . . . .
N2 N 0.41136(8) 0.46868(10) 0.68703(7) 0.0176(3) Uani 1 1 d . . . . .
N1 N 0.04723(8) 0.69172(10) 0.34084(7) 0.0184(3) Uani 1 1 d . . . . .
C45 C 0.62678(9) 0.31672(11) 0.90928(9) 0.0177(3) Uani 1 1 d . . . . .
C50 C 0.70204(10) 0.35510(12) 0.93695(9) 0.0208(3) Uani 1 1 d . . . . .
H50 H 0.713846 0.404288 0.910985 0.025 Uiso 1 1 calc R U . . .
C7 C 0.26434(9) 0.54421(12) 0.65370(8) 0.0180(3) Uani 1 1 d . . . . .
C14 C 0.28158(9) 0.91795(12) 0.32920(8) 0.0180(3) Uani 1 1 d . . . . .
C21 C 0.45524(10) 1.20923(12) 0.52637(9) 0.0198(3) Uani 1 1 d . . . . .
H21 H 0.455047 1.213568 0.480239 0.024 Uiso 1 1 calc R U . . .
C37 C 0.58911(9) 0.56051(11) 0.65925(9) 0.0178(3) Uani 1 1 d . . . . .
C38 C 0.63266(9) 0.59531(11) 0.61835(9) 0.0176(3) Uani 1 1 d . . . . .
C19 C 0.42958(9) 1.12417(12) 0.61511(9) 0.0184(3) Uani 1 1 d . . . . .
H19 H 0.411626 1.068796 0.630798 0.022 Uiso 1 1 calc R U . . .
C18 C 0.42739(9) 1.12655(12) 0.54609(9) 0.0178(3) Uani 1 1 d . . . . .
C13 C 0.25947(10) 0.82351(12) 0.30490(9) 0.0203(3) Uani 1 1 d . . . . .
H13 H 0.296691 0.779011 0.303228 0.024 Uiso 1 1 calc R U . . .
C46 C 0.60904(10) 0.24681(12) 0.94930(9) 0.0202(3) Uani 1 1 d . . . . .
C10 C 0.32484(10) 0.60355(12) 0.65728(9) 0.0206(3) Uani 1 1 d . . . . .
H10 H 0.316601 0.670962 0.648333 0.025 Uiso 1 1 calc R U . . .
C8 C 0.27951(10) 0.44623(12) 0.66889(10) 0.0225(3) Uani 1 1 d . . . . .
H8 H 0.239819 0.403833 0.667984 0.027 Uiso 1 1 calc R U . . .
C20 C 0.45805(9) 1.20296(12) 0.65989(9) 0.0186(3) Uani 1 1 d . . . . .
H20 H 0.459122 1.200432 0.706426 0.022 Uiso 1 1 calc R U . . .
C5 C 0.04789(9) 0.70862(12) 0.40512(9) 0.0195(3) Uani 1 1 d . . . . .
H5 H 0.034584 0.771507 0.414712 0.023 Uiso 1 1 calc R U . . .
C3 C 0.08916(9) 0.54749(11) 0.44592(9) 0.0186(3) Uani 1 1 d . . . . .
C4 C 0.06695(10) 0.63919(12) 0.45810(9) 0.0207(3) Uani 1 1 d . . . . .
H4 H 0.064963 0.653713 0.502375 0.025 Uiso 1 1 calc R U . . .
C41 C 0.72286(11) 0.65321(13) 0.54836(10) 0.0259(4) Uani 1 1 d . . . . .
H41 H 0.753754 0.672528 0.524667 0.031 Uiso 1 1 calc R U . . .
C42 C 0.67392(11) 0.57314(14) 0.52325(10) 0.0263(4) Uani 1 1 d . . . . .
H42 H 0.671287 0.538070 0.482579 0.032 Uiso 1 1 calc R U . . .
C12 C 0.18328(10) 0.79551(12) 0.28339(9) 0.0203(3) Uani 1 1 d . . . . .
H12A H 0.168727 0.731625 0.265717 0.024 Uiso 1 1 calc R U . . .
C16 C 0.14968(10) 0.94574(12) 0.30873(9) 0.0214(3) Uani 1 1 d . . . . .
H16 H 0.111431 0.988535 0.310375 0.026 Uiso 1 1 calc R U . . .
C11 C 0.39696(10) 0.56355(12) 0.67394(9) 0.0196(3) Uani 1 1 d . . . . .
H11 H 0.437999 0.604599 0.676251 0.024 Uiso 1 1 calc R U . . .
C43 C 0.62925(10) 0.54527(12) 0.55813(9) 0.0223(3) Uani 1 1 d . . . . .
H43 H 0.595601 0.491042 0.540783 0.027 Uiso 1 1 calc R U . . .
C15 C 0.22446(10) 0.98025(12) 0.32957(9) 0.0204(3) Uani 1 1 d . . . . .
H15 H 0.236665 1.045740 0.343960 0.024 Uiso 1 1 calc R U . . .
C29 C -0.17651(10) 0.62456(12) 0.03197(10) 0.0228(3) Uani 1 1 d . . . . .
H29 H -0.199056 0.596987 0.060821 0.027 Uiso 1 1 calc R U . . .
C39 C 0.68174(10) 0.67635(12) 0.64251(9) 0.0192(3) Uani 1 1 d . . . . .
C44 C 0.56807(9) 0.34376(11) 0.83570(9) 0.0185(3) Uani 1 1 d . . . . .
C40 C 0.72684(10) 0.70465(13) 0.60727(10) 0.0235(3) Uani 1 1 d . . . . .
H40 H 0.760192 0.759245 0.623868 0.028 Uiso 1 1 calc R U . . .
C9 C 0.35318(10) 0.41201(12) 0.68524(10) 0.0224(3) Uani 1 1 d . . . . .
H9 H 0.363370 0.345176 0.695766 0.027 Uiso 1 1 calc R U . . .
C22 C 0.48309(10) 1.28474(12) 0.57454(9) 0.0203(3) Uani 1 1 d . . . . .
H22 H 0.502288 1.340439 0.560447 0.024 Uiso 1 1 calc R U . . .
C34 C -0.23159(10) 1.11840(12) 0.30451(10) 0.0236(3) Uani 1 1 d . . . . .
H34A H -0.271658 1.160302 0.303397 0.028 Uiso 1 1 calc R U . . .
C24 C -0.10636(10) 0.67426(12) 0.06494(9) 0.0191(3) Uani 1 1 d . . . . .
C28 C -0.21416(11) 0.61450(13) -0.04225(10) 0.0263(4) Uani 1 1 d . . . . .
H28 H -0.261825 0.579859 -0.064101 0.032 Uiso 1 1 calc R U . . .
C2 C 0.08826(10) 0.52903(12) 0.37864(9) 0.0219(3) Uani 1 1 d . . . . .
H2 H 0.102652 0.467308 0.368062 0.026 Uiso 1 1 calc R U . . .
C23 C -0.07059(10) 0.68862(11) 0.14450(9) 0.0189(3) Uani 1 1 d . . . . .
C17 C 0.39574(10) 1.05593(12) 0.40790(9) 0.0202(3) Uani 1 1 d . . . . .
H17A H 0.355363 1.104724 0.381574 0.024 Uiso 1 1 calc R U . . .
H17B H 0.447371 1.083751 0.418008 0.024 Uiso 1 1 calc R U . . .
C32 C -0.10393(10) 1.04926(12) 0.36931(9) 0.0208(3) Uani 1 1 d . . . . .
C33 C -0.16293(11) 1.11190(12) 0.36638(10) 0.0233(3) Uani 1 1 d . . . . .
H33 H -0.155683 1.150080 0.407160 0.028 Uiso 1 1 calc R U . . .
C47 C 0.66752(12) 0.21349(15) 1.01403(10) 0.0290(4) Uani 1 1 d . . . . .
H47 H 0.656011 0.165544 1.041073 0.035 Uiso 1 1 calc R U . . .
C30 C -0.05111(10) 0.93032(12) 0.30887(10) 0.0215(3) Uani 1 1 d . . . . .
C36 C -0.18463(10) 1.00355(12) 0.24574(9) 0.0217(3) Uani 1 1 d . . . . .
H36 H -0.192238 0.966655 0.204306 0.026 Uiso 1 1 calc R U . . .
C25 C -0.07244(10) 0.71237(12) 0.02208(10) 0.0222(3) Uani 1 1 d . . . . .
C35 C -0.24304(10) 1.06446(12) 0.24365(10) 0.0227(3) Uani 1 1 d . . . . .
H35 H -0.290475 1.069511 0.201196 0.027 Uiso 1 1 calc R U . . .
C31 C -0.11418(10) 0.99516(11) 0.30803(9) 0.0193(3) Uani 1 1 d . . . . .
C49 C 0.75956(11) 0.32264(15) 1.00149(10) 0.0274(4) Uani 1 1 d . . . . .
H49 H 0.810441 0.349534 1.020128 0.033 Uiso 1 1 calc R U . . .
C1 C 0.06611(10) 0.60204(12) 0.32802(9) 0.0222(3) Uani 1 1 d . . . . .
H1 H 0.064073 0.588498 0.281998 0.027 Uiso 1 1 calc R U . . .
C48 C 0.74183(11) 0.25002(16) 1.03874(10) 0.0315(4) Uani 1 1 d . . . . .
H48 H 0.781695 0.225213 1.081969 0.038 Uiso 1 1 calc R U . . .
C6 C 0.10666(10) 0.50116(13) 0.58429(9) 0.0235(3) Uani 1 1 d . . . . .
H6A H 0.114023 0.448015 0.618854 0.028 Uiso 1 1 calc R U . . .
H6B H 0.052792 0.525466 0.568071 0.028 Uiso 1 1 calc R U . . .
C26 C -0.11123(11) 0.70409(14) -0.05262(10) 0.0272(4) Uani 1 1 d . . . . .
H26 H -0.089253 0.731929 -0.081853 0.033 Uiso 1 1 calc R U . . .
C27 C -0.18129(11) 0.65574(14) -0.08432(10) 0.0283(4) Uani 1 1 d . . . . .
H27 H -0.207328 0.650549 -0.135274 0.034 Uiso 1 1 calc R 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
Zn2 O7 1.9449(12) . ?
Zn2 O5 1.9523(12) . ?
Zn2 N4 2.0574(14) 1_545 ?
Zn2 N2 2.0216(14) . ?
Zn1 O3 1.9419(12) . ?
Zn1 O1 1.9719(12) . ?
Zn1 N3 2.0455(14) . ?
Zn1 N1 2.0182(14) . ?
S4 C18 1.7531(17) . ?
S4 C17 1.8204(17) . ?
S3 C14 1.7558(17) . ?
S3 C17 1.8026(17) . ?
S2 C7 1.7541(16) . ?
S2 C6 1.8104(19) . ?
S1 C3 1.7476(16) . ?
S1 C6 1.8014(19) . ?
O7 C44 1.277(2) . ?
O5 C37 1.280(2) . ?
O6 C37 1.253(2) . ?
O8 C44 1.256(2) . ?
O3 C30 1.265(2) . ?
O56 H56 0.8400 . ?
O56 C39 1.359(2) . ?
O1 C23 1.303(2) . ?
O2 C23 1.239(2) . ?
O78 H78 0.8400 . ?
O78 C46 1.356(2) . ?
O9 H9A 0.8702 . ?
O9 H9B 0.8703 . ?
O12 H12 0.8400 . ?
O12 C25 1.355(2) . ?
O4 C30 1.255(2) . ?
O34 H34 0.8400 . ?
O34 C32 1.337(2) . ?
N3 C12 1.345(2) . ?
N3 C16 1.345(2) . ?
N4 C20 1.353(2) . ?
N4 C22 1.350(2) . ?
N2 C11 1.343(2) . ?
N2 C9 1.344(2) . ?
N1 C5 1.338(2) . ?
N1 C1 1.349(2) . ?
C45 C50 1.398(2) . ?
C45 C46 1.403(2) . ?
C45 C44 1.491(2) . ?
C50 H50 0.9500 . ?
C50 C49 1.382(3) . ?
C7 C10 1.390(2) . ?
C7 C8 1.392(2) . ?
C14 C13 1.397(2) . ?
C14 C15 1.390(2) . ?
C21 H21 0.9500 . ?
C21 C18 1.392(2) . ?
C21 C22 1.379(2) . ?
C37 C38 1.493(2) . ?
C38 C43 1.397(2) . ?
C38 C39 1.405(2) . ?
C19 H19 0.9500 . ?
C19 C18 1.404(2) . ?
C19 C20 1.378(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.376(2) . ?
C46 C47 1.395(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(2) . ?
C20 H20 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.379(2) . ?
C3 C4 1.393(2) . ?
C3 C2 1.401(2) . ?
C4 H4 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.395(3) . ?
C41 C40 1.380(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(3) . ?
C12 H12A 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.382(2) . ?
C11 H11 0.9500 . ?
C43 H43 0.9500 . ?
C15 H15 0.9500 . ?
C29 H29 0.9500 . ?
C29 C24 1.390(2) . ?
C29 C28 1.387(3) . ?
C39 C40 1.398(2) . ?
C40 H40 0.9500 . ?
C9 H9 0.9500 . ?
C22 H22 0.9500 . ?
C34 H34A 0.9500 . ?
C34 C33 1.379(3) . ?
C34 C35 1.392(3) . ?
C24 C23 1.491(2) . ?
C24 C25 1.402(2) . ?
C28 H28 0.9500 . ?
C28 C27 1.391(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.380(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C32 C33 1.399(2) . ?
C32 C31 1.406(2) . ?
C33 H33 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.376(3) . ?
C30 C31 1.492(2) . ?
C36 H36 0.9500 . ?
C36 C35 1.380(2) . ?
C36 C31 1.404(2) . ?
C25 C26 1.394(3) . ?
C35 H35 0.9500 . ?
C49 H49 0.9500 . ?
C49 C48 1.391(3) . ?
C1 H1 0.9500 . ?
C48 H48 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C26 H26 0.9500 . ?
C26 C27 1.378(3) . ?
C27 H27 0.9500 . ?

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
O7 Zn2 O5 112.02(5) . . ?
O7 Zn2 N4 115.64(5) . 1_545 ?
O7 Zn2 N2 114.58(5) . . ?
O5 Zn2 N4 97.42(5) . 1_545 ?
O5 Zn2 N2 110.27(5) . . ?
N2 Zn2 N4 105.48(6) . 1_545 ?
O3 Zn1 O1 105.80(5) . . ?
O3 Zn1 N3 118.61(5) . . ?
O3 Zn1 N1 118.40(6) . . ?
O1 Zn1 N3 100.30(5) . . ?
O1 Zn1 N1 108.19(5) . . ?
N1 Zn1 N3 103.76(6) . . ?
C18 S4 C17 104.01(8) . . ?
C14 S3 C17 104.78(8) . . ?
C7 S2 C6 102.22(8) . . ?
C3 S1 C6 103.95(8) . . ?
C44 O7 Zn2 112.41(11) . . ?
C37 O5 Zn2 121.82(11) . . ?
C30 O3 Zn1 111.26(11) . . ?
C39 O56 H56 109.5 . . ?
C23 O1 Zn1 115.91(11) . . ?
C46 O78 H78 109.5 . . ?
H9A O9 H9B 104.5 . . ?
C25 O12 H12 109.5 . . ?
C32 O34 H34 109.5 . . ?
C12 N3 Zn1 118.38(11) . . ?
C16 N3 Zn1 123.86(12) . . ?
C16 N3 C12 117.45(15) . . ?
C20 N4 Zn2 124.77(11) . 1_565 ?
C22 N4 Zn2 117.66(11) . 1_565 ?
C22 N4 C20 117.10(14) . . ?
C11 N2 Zn2 121.21(11) . . ?
C11 N2 C9 118.00(14) . . ?
C9 N2 Zn2 120.50(11) . . ?
C5 N1 Zn1 121.56(11) . . ?
C5 N1 C1 117.68(14) . . ?
C1 N1 Zn1 120.74(12) . . ?
C50 C45 C46 119.10(15) . . ?
C50 C45 C44 120.38(15) . . ?
C46 C45 C44 120.33(15) . . ?
C45 C50 H50 119.5 . . ?
C49 C50 C45 121.05(17) . . ?
C49 C50 H50 119.5 . . ?
C10 C7 S2 117.79(13) . . ?
C10 C7 C8 118.41(15) . . ?
C8 C7 S2 123.79(13) . . ?
C13 C14 S3 116.32(13) . . ?
C15 C14 S3 125.87(13) . . ?
C15 C14 C13 117.79(15) . . ?
C18 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C22 C21 C18 119.25(16) . . ?
O5 C37 C38 116.55(15) . . ?
O6 C37 O5 123.72(15) . . ?
O6 C37 C38 119.70(14) . . ?
C43 C38 C37 121.09(15) . . ?
C43 C38 C39 118.59(15) . . ?
C39 C38 C37 120.21(15) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C20 C19 C18 119.33(15) . . ?
C21 C18 S4 124.93(13) . . ?
C21 C18 C19 117.76(15) . . ?
C19 C18 S4 117.30(12) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 C14 119.40(15) . . ?
C12 C13 H13 120.3 . . ?
O78 C46 C45 122.11(15) . . ?
O78 C46 C47 118.26(16) . . ?
C47 C46 C45 119.59(16) . . ?
C7 C10 H10 120.4 . . ?
C11 C10 C7 119.29(15) . . ?
C11 C10 H10 120.4 . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.68(15) . . ?
C9 C8 H8 120.7 . . ?
N4 C20 C19 123.07(15) . . ?
N4 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
N1 C5 H5 118.4 . . ?
N1 C5 C4 123.19(15) . . ?
C4 C5 H5 118.4 . . ?
C4 C3 S1 125.10(13) . . ?
C4 C3 C2 117.93(15) . . ?
C2 C3 S1 116.95(12) . . ?
C5 C4 C3 119.21(16) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.64(17) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.37(17) . . ?
C43 C42 H42 120.3 . . ?
N3 C12 C13 122.98(15) . . ?
N3 C12 H12A 118.5 . . ?
C13 C12 H12A 118.5 . . ?
N3 C16 H16 118.4 . . ?
N3 C16 C15 123.14(16) . . ?
C15 C16 H16 118.4 . . ?
N2 C11 C10 122.46(15) . . ?
N2 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C38 C43 H43 119.4 . . ?
C42 C43 C38 121.28(16) . . ?
C42 C43 H43 119.4 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.17(15) . . ?
C16 C15 H15 120.4 . . ?
C24 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C24 121.22(17) . . ?
O56 C39 C38 121.53(15) . . ?
O56 C39 C40 118.28(15) . . ?
C40 C39 C38 120.18(16) . . ?
O7 C44 C45 117.16(14) . . ?
O8 C44 O7 123.05(15) . . ?
O8 C44 C45 119.72(15) . . ?
C41 C40 C39 119.93(16) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
N2 C9 C8 123.11(15) . . ?
N2 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
N4 C22 C21 123.49(15) . . ?
N4 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
C33 C34 H34A 119.5 . . ?
C33 C34 C35 120.96(16) . . ?
C35 C34 H34A 119.5 . . ?
C29 C24 C23 119.30(15) . . ?
C29 C24 C25 118.97(16) . . ?
C25 C24 C23 121.70(15) . . ?
C29 C28 H28 120.4 . . ?
C29 C28 C27 119.19(17) . . ?
C27 C28 H28 120.4 . . ?
C3 C2 H2 120.6 . . ?
C1 C2 C3 118.87(15) . . ?
C1 C2 H2 120.6 . . ?
O1 C23 C24 116.30(15) . . ?
O2 C23 O1 122.70(16) . . ?
O2 C23 C24 120.97(15) . . ?
S4 C17 H17A 110.1 . . ?
S4 C17 H17B 110.1 . . ?
S3 C17 S4 108.22(9) . . ?
S3 C17 H17A 110.1 . . ?
S3 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
O34 C32 C33 117.20(16) . . ?
O34 C32 C31 123.26(16) . . ?
C33 C32 C31 119.54(16) . . ?
C34 C33 C32 120.21(17) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.05(18) . . ?
C48 C47 H47 120.0 . . ?
O3 C30 C31 117.75(15) . . ?
O4 C30 O3 122.49(16) . . ?
O4 C30 C31 119.75(16) . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C31 121.18(16) . . ?
C31 C36 H36 119.4 . . ?
O12 C25 C24 122.32(16) . . ?
O12 C25 C26 118.00(16) . . ?
C26 C25 C24 119.68(16) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.18(16) . . ?
C36 C35 H35 120.4 . . ?
C32 C31 C30 120.66(15) . . ?
C36 C31 C32 118.91(15) . . ?
C36 C31 C30 120.43(15) . . ?
C50 C49 H49 120.5 . . ?
C50 C49 C48 119.00(17) . . ?
C48 C49 H49 120.5 . . ?
N1 C1 C2 123.05(16) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C47 C48 C49 121.10(18) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
S2 C6 H6A 108.3 . . ?
S2 C6 H6B 108.3 . . ?
S1 C6 S2 115.97(9) . . ?
S1 C6 H6A 108.3 . . ?
S1 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.38(17) . . ?
C27 C26 H26 119.8 . . ?
C28 C27 H27 119.8 . . ?
C26 C27 C28 120.48(17) . . ?
C26 C27 H27 119.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O56 H56 O6 0.84 1.81 2.5558(17) 147.1 . yes
O78 H78 O6 0.84 2.63 3.1120(17) 117.4 2_646 yes
O78 H78 O8 0.84 1.83 2.5679(18) 146.5 . yes
O12 H12 O1 0.84 1.80 2.5390(18) 145.8 . yes
O34 H34 O4 0.84 1.87 2.6051(19) 145.3 . yes
C21 H21 O78 0.95 2.53 3.286(2) 137.1 4_575 yes
C8 H8 O9 0.95 2.47 3.376(2) 159.9 3_566 yes
C20 H20 O6 0.95 2.59 3.419(2) 145.5 2_656 yes
C20 H20 O8 0.95 2.48 3.236(2) 136.2 1_565 yes
C5 H5 O4 0.95 2.29 3.080(2) 139.6 . yes
C4 H4 S2 0.95 2.68 3.3053(17) 123.9 . yes
C4 H4 O12 0.95 2.29 3.093(2) 142.4 4_576 yes
C16 H16 O2 0.95 2.37 3.111(2) 134.1 2 yes
C40 H40 O2 0.95 2.60 3.474(2) 152.8 4_676 yes
C22 H22 O5 0.95 2.44 3.049(2) 122.1 1_565 yes
C2 H2 O3 0.95 2.52 3.212(2) 129.7 2_545 yes
C6 H6B S1 0.99 2.92 3.8800(17) 163.2 3_566 yes
C26 H26 O9 0.95 2.63 3.338(2) 131.7 4_575 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn2 O7 C44 O8 -6.4(2) . . . . ?
Zn2 O7 C44 C45 170.74(11) . . . . ?
Zn2 O5 C37 O6 -11.7(2) . . . . ?
Zn2 O5 C37 C38 166.79(10) . . . . ?
Zn2 N4 C20 C19 171.24(12) 1_565 . . . ?
Zn2 N4 C22 C21 -171.51(13) 1_565 . . . ?
Zn2 N2 C11 C10 172.35(13) . . . . ?
Zn2 N2 C9 C8 -172.24(14) . . . . ?
Zn1 O3 C30 O4 5.1(2) . . . . ?
Zn1 O3 C30 C31 -175.50(11) . . . . ?
Zn1 O1 C23 O2 -20.6(2) . . . . ?
Zn1 O1 C23 C24 157.65(11) . . . . ?
Zn1 N3 C12 C13 -171.31(13) . . . . ?
Zn1 N3 C16 C15 172.62(13) . . . . ?
Zn1 N1 C5 C4 -178.11(13) . . . . ?
Zn1 N1 C1 C2 176.06(13) . . . . ?
S3 C14 C13 C12 -179.15(13) . . . . ?
S3 C14 C15 C16 -179.48(13) . . . . ?
S2 C7 C10 C11 -179.38(13) . . . . ?
S2 C7 C8 C9 179.58(14) . . . . ?
S1 C3 C4 C5 179.24(13) . . . . ?
S1 C3 C2 C1 178.98(13) . . . . ?
O5 C37 C38 C43 5.5(2) . . . . ?
O5 C37 C38 C39 -170.72(14) . . . . ?
O6 C37 C38 C43 -175.98(15) . . . . ?
O6 C37 C38 C39 7.8(2) . . . . ?
O3 C30 C31 C32 -178.93(15) . . . . ?
O3 C30 C31 C36 0.7(2) . . . . ?
O56 C39 C40 C41 179.56(16) . . . . ?
O78 C46 C47 C48 178.49(17) . . . . ?
O12 C25 C26 C27 178.50(16) . . . . ?
O4 C30 C31 C32 0.5(2) . . . . ?
O4 C30 C31 C36 -179.87(15) . . . . ?
O34 C32 C33 C34 -177.55(16) . . . . ?
O34 C32 C31 C30 -2.7(2) . . . . ?
O34 C32 C31 C36 177.72(15) . . . . ?
N3 C16 C15 C14 -1.6(3) . . . . ?
N1 C5 C4 C3 2.1(3) . . . . ?
C45 C50 C49 C48 0.6(3) . . . . ?
C45 C46 C47 C48 0.8(3) . . . . ?
C50 C45 C46 O78 179.29(15) . . . . ?
C50 C45 C46 C47 -3.1(2) . . . . ?
C50 C45 C44 O7 4.0(2) . . . . ?
C50 C45 C44 O8 -178.73(15) . . . . ?
C50 C49 C48 C47 -3.0(3) . . . . ?
C7 S2 C6 S1 -56.47(11) . . . . ?
C7 C10 C11 N2 0.0(3) . . . . ?
C7 C8 C9 N2 -0.2(3) . . . . ?
C14 S3 C17 S4 68.61(10) . . . . ?
C14 C13 C12 N3 -1.7(3) . . . . ?
C37 C38 C43 C42 -175.20(16) . . . . ?
C37 C38 C39 O56 -3.9(2) . . . . ?
C37 C38 C39 C40 175.32(15) . . . . ?
C38 C39 C40 C41 0.3(3) . . . . ?
C18 S4 C17 S3 168.17(8) . . . . ?
C18 C21 C22 N4 -0.5(3) . . . . ?
C18 C19 C20 N4 -0.1(2) . . . . ?
C13 C14 C15 C16 2.4(2) . . . . ?
C46 C45 C50 C49 2.4(2) . . . . ?
C46 C45 C44 O7 -171.01(15) . . . . ?
C46 C45 C44 O8 6.2(2) . . . . ?
C46 C47 C48 C49 2.3(3) . . . . ?
C10 C7 C8 C9 -1.4(3) . . . . ?
C8 C7 C10 C11 1.5(2) . . . . ?
C20 N4 C22 C21 1.0(2) . . . . ?
C20 C19 C18 S4 179.46(12) . . . . ?
C20 C19 C18 C21 0.7(2) . . . . ?
C5 N1 C1 C2 -2.2(3) . . . . ?
C3 S1 C6 S2 -65.85(11) . . . . ?
C3 C2 C1 N1 1.9(3) . . . . ?
C4 C3 C2 C1 0.4(2) . . . . ?
C41 C42 C43 C38 -0.5(3) . . . . ?
C42 C41 C40 C39 0.2(3) . . . . ?
C12 N3 C16 C15 -0.9(2) . . . . ?
C16 N3 C12 C13 2.6(2) . . . . ?
C11 N2 C9 C8 1.7(3) . . . . ?
C43 C38 C39 O56 179.82(15) . . . . ?
C43 C38 C39 C40 -1.0(2) . . . . ?
C15 C14 C13 C12 -0.8(2) . . . . ?
C29 C24 C23 O1 179.92(15) . . . . ?
C29 C24 C23 O2 -1.8(2) . . . . ?
C29 C24 C25 O12 -177.64(16) . . . . ?
C29 C24 C25 C26 3.2(2) . . . . ?
C29 C28 C27 C26 1.5(3) . . . . ?
C39 C38 C43 C42 1.1(2) . . . . ?
C44 C45 C50 C49 -172.64(16) . . . . ?
C44 C45 C46 O78 -5.6(2) . . . . ?
C44 C45 C46 C47 171.97(16) . . . . ?
C40 C41 C42 C43 -0.2(3) . . . . ?
C9 N2 C11 C10 -1.6(2) . . . . ?
C22 N4 C20 C19 -0.7(2) . . . . ?
C22 C21 C18 S4 -179.07(13) . . . . ?
C22 C21 C18 C19 -0.4(2) . . . . ?
C24 C29 C28 C27 -0.6(3) . . . . ?
C24 C25 C26 C27 -2.3(3) . . . . ?
C28 C29 C24 C23 176.13(15) . . . . ?
C28 C29 C24 C25 -1.8(3) . . . . ?
C2 C3 C4 C5 -2.3(2) . . . . ?
C23 C24 C25 O12 4.5(3) . . . . ?
C23 C24 C25 C26 -174.66(16) . . . . ?
C17 S4 C18 C21 -2.60(16) . . . . ?
C17 S4 C18 C19 178.68(13) . . . . ?
C17 S3 C14 C13 -162.48(13) . . . . ?
C17 S3 C14 C15 19.37(17) . . . . ?
C33 C34 C35 C36 0.2(3) . . . . ?
C33 C32 C31 C30 177.92(15) . . . . ?
C33 C32 C31 C36 -1.7(2) . . . . ?
C25 C24 C23 O1 -2.2(2) . . . . ?
C25 C24 C23 O2 176.07(16) . . . . ?
C25 C26 C27 C28 -0.1(3) . . . . ?
C35 C34 C33 C32 -1.1(3) . . . . ?
C35 C36 C31 C32 0.7(2) . . . . ?
C35 C36 C31 C30 -178.87(15) . . . . ?
C31 C32 C33 C34 1.9(3) . . . . ?
C31 C36 C35 C34 0.0(3) . . . . ?
C1 N1 C5 C4 0.1(2) . . . . ?
C6 S2 C7 C10 148.67(13) . . . . ?
C6 S2 C7 C8 -32.28(16) . . . . ?
C6 S1 C3 C4 0.63(17) . . . . ?
C6 S1 C3 C2 -177.80(13) . . . . ?

_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_32069103_a
_database_code_depnum_ccdc_archive 'CCDC 2487462'
loop_
_audit_author_name
_audit_author_address
'Berta Covelo'
;Universidade de Vigo
Spain
;
_audit_update_record             
;
2025-09-11 deposited with the CCDC.	2025-10-31 downloaded from the CCDC.
;
_audit_creation_date             2024-02-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H41 Cu2.5 N4 O13 S4, [+ solvents]'
_chemical_formula_sum            'C100 H82 Cu5 N8 O26 S8'
_chemical_formula_weight         2385.91
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 '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'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.1409(16)
_cell_length_b                   24.162(2)
_cell_length_c                   13.1999(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.494(3)
_cell_angle_gamma                90
_cell_volume                     5461.6(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      24.683
_cell_measurement_theta_min      2.287
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1119 before and 0.0765 after correction.
The Ratio of minimum to maximum transmission is 0.7720.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2438
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.044
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1792
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            97133
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.795
_diffrn_reflns_theta_max         24.795
_diffrn_reflns_theta_min         2.161
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5405
_reflns_number_total             9333
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'BRUKER APEX3'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.411
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         9333
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.0803
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1298P)²+10.1839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2068
_refine_ls_wR_factor_ref         0.2458
_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 O(H) groups, All O(H,H) groups
2. Restrained distances
 C45-C44
 1.47 with sigma of 0.002
3. Rigid body (RIGU) restrains
 O7, Cu2, O11, C44, O12, C45, C50, C49, C48, C47, C46, O13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C17(H17A,H17B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26),
  C27(H27), C28(H28), C29(H29), C33(H33), C34(H34), C35(H35), C36(H36),
 C40(H40), C41(H41), C42(H42), C43(H43), C50(H50), C49(H49), C48(H48), C47(H47)
4.c Fitted hexagon refined as free rotating group:
 C45(C50,C49,C48,C47,C46)
4.d X=CH2 refined with riding coordinates:
 O7(H7A,H7B)
4.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6), O13(H13A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C 0.3421(5) 0.4952(4) 0.3091(7) 0.055(2) Uani 1 1 d . . . . .
H1 H 0.324971 0.520096 0.359286 0.067 Uiso 1 1 calc R U . . .
C2 C 0.2880(5) 0.4619(3) 0.2607(7) 0.054(2) Uani 1 1 d . . . . .
H2 H 0.235157 0.463439 0.279397 0.065 Uiso 1 1 calc R U . . .
C3 C 0.3092(4) 0.4256(3) 0.1841(6) 0.0468(19) Uani 1 1 d . . . . .
C4 C 0.3874(5) 0.4264(3) 0.1607(6) 0.051(2) Uani 1 1 d . . . . .
H4 H 0.405466 0.403650 0.107844 0.061 Uiso 1 1 calc R U . . .
C5 C 0.4389(5) 0.4605(4) 0.2149(7) 0.057(2) Uani 1 1 d . . . . .
H5 H 0.492264 0.459720 0.198362 0.069 Uiso 1 1 calc R U . . .
C6 C 0.2876(5) 0.3389(3) 0.0480(6) 0.055(2) Uani 1 1 d . . . . .
H6A H 0.248722 0.316927 0.007544 0.066 Uiso 1 1 calc R U . . .
H6B H 0.316269 0.361880 -0.000093 0.066 Uiso 1 1 calc R U . . .
C7 C 0.2993(5) 0.2458(3) 0.1729(6) 0.051(2) Uani 1 1 d . . . . .
C8 C 0.2188(5) 0.2429(3) 0.1723(6) 0.052(2) Uani 1 1 d . . . . .
H8 H 0.187871 0.268879 0.134211 0.062 Uiso 1 1 calc R U . . .
C9 C 0.1830(5) 0.2015(3) 0.2281(6) 0.051(2) Uani 1 1 d . . . . .
H9 H 0.127581 0.200370 0.227716 0.062 Uiso 1 1 calc R U . . .
C10 C 0.3022(5) 0.1664(4) 0.2830(6) 0.053(2) Uani 1 1 d . . . . .
H10 H 0.332045 0.139459 0.319909 0.064 Uiso 1 1 calc R U . . .
C11 C 0.3402(5) 0.2071(3) 0.2327(6) 0.051(2) Uani 1 1 d . . . . .
H11 H 0.395530 0.209058 0.238629 0.061 Uiso 1 1 calc R U . . .
C12 C -0.0239(5) 0.0977(4) 0.6267(7) 0.065(3) Uani 1 1 d . . . . .
H12 H -0.058940 0.107352 0.571765 0.078 Uiso 1 1 calc R U . . .
C13 C -0.0139(5) 0.1343(4) 0.7065(8) 0.069(3) Uani 1 1 d . . . . .
H13 H -0.040639 0.168705 0.704724 0.083 Uiso 1 1 calc R U . . .
C14 C 0.0339(4) 0.1213(4) 0.7873(7) 0.052(2) Uani 1 1 d . . . . .
C15 C 0.0717(5) 0.0713(4) 0.7857(7) 0.053(2) Uani 1 1 d . . . . .
H15 H 0.105242 0.060044 0.841193 0.064 Uiso 1 1 calc R U . . .
C16 C 0.0600(4) 0.0372(3) 0.7012(6) 0.0463(19) Uani 1 1 d . . . . .
H16 H 0.087528 0.003105 0.700075 0.056 Uiso 1 1 calc R U . . .
C17 C 0.1231(5) 0.1488(4) 0.9630(6) 0.056(2) Uani 1 1 d . . . . .
H17A H 0.123923 0.108019 0.969289 0.067 Uiso 1 1 calc R U . . .
H17B H 0.120680 0.164850 1.031882 0.067 Uiso 1 1 calc R U . . .
C18 C 0.2859(5) 0.1383(3) 0.9723(6) 0.0466(19) Uani 1 1 d . . . . .
C19 C 0.2758(5) 0.1044(3) 1.0550(7) 0.054(2) Uani 1 1 d . . . . .
H19 H 0.225326 0.099473 1.080435 0.064 Uiso 1 1 calc R U . . .
C20 C 0.3398(5) 0.0774(3) 1.1008(6) 0.050(2) Uani 1 1 d . . . . .
H20 H 0.331802 0.054272 1.157626 0.060 Uiso 1 1 calc R U . . .
C21 C 0.3620(5) 0.1449(4) 0.9393(7) 0.057(2) Uani 1 1 d . . . . .
H21 H 0.372216 0.168159 0.883352 0.069 Uiso 1 1 calc R U . . .
C22 C 0.4209(5) 0.1169(3) 0.9899(7) 0.053(2) Uani 1 1 d . . . . .
H22 H 0.472373 0.122044 0.967820 0.064 Uiso 1 1 calc R U . . .
C23 C 0.4777(4) 0.6227(3) 0.2353(7) 0.048(2) Uani 1 1 d . . . . .
C24 C 0.4562(5) 0.6743(3) 0.1823(8) 0.059(2) Uani 1 1 d . . . . .
C25 C 0.4855(5) 0.6846(4) 0.0871(9) 0.071(3) Uani 1 1 d . . . . .
C26 C 0.4639(7) 0.7317(5) 0.0319(11) 0.102(4) Uani 1 1 d . . . . .
H26 H 0.482407 0.737052 -0.034170 0.123 Uiso 1 1 calc R U . . .
C27 C 0.4169(9) 0.7696(6) 0.0719(14) 0.143(7) Uani 1 1 d . . . . .
H27 H 0.400960 0.801380 0.033952 0.171 Uiso 1 1 calc R U . . .
C28 C 0.3919(8) 0.7618(5) 0.1698(14) 0.129(6) Uani 1 1 d . . . . .
H28 H 0.361176 0.789707 0.199276 0.154 Uiso 1 1 calc R U . . .
C29 C 0.4107(6) 0.7138(4) 0.2268(10) 0.085(3) Uani 1 1 d . . . . .
H29 H 0.392680 0.708884 0.293272 0.102 Uiso 1 1 calc R U . . .
C30 C 0.6044(5) 0.4488(3) 0.4167(7) 0.053(2) Uani 1 1 d . . . . .
C31 C 0.6723(5) 0.4148(4) 0.3847(7) 0.065(2) Uani 1 1 d . . . . .
C32 C 0.7118(7) 0.3817(5) 0.4537(10) 0.089(3) Uani 1 1 d . . . . .
C33 C 0.7754(9) 0.3507(6) 0.4206(13) 0.128(5) Uani 1 1 d . . . . .
H33 H 0.803171 0.327251 0.467330 0.153 Uiso 1 1 calc R U . . .
C34 C 0.7977(10) 0.3535(7) 0.3243(15) 0.152(8) Uani 1 1 d . . . . .
H34 H 0.841890 0.332812 0.305336 0.183 Uiso 1 1 calc R U . . .
C35 C 0.7594(11) 0.3844(7) 0.2547(13) 0.162(8) Uani 1 1 d . . . . .
H35 H 0.773210 0.383915 0.185730 0.195 Uiso 1 1 calc R U . . .
C36 C 0.6970(7) 0.4184(6) 0.2875(10) 0.110(5) Uani 1 1 d . . . . .
H36 H 0.672302 0.443685 0.241379 0.132 Uiso 1 1 calc R U . . .
C37 C 0.1489(4) 0.0025(3) 0.4756(6) 0.0386(17) Uani 1 1 d . . . . .
C38 C 0.2334(4) -0.0095(3) 0.4772(6) 0.0390(17) Uani 1 1 d . . . . .
C39 C 0.2862(4) 0.0199(3) 0.4195(6) 0.0471(19) Uani 1 1 d . . . . .
C40 C 0.3653(5) 0.0034(3) 0.4260(6) 0.050(2) Uani 1 1 d . . . . .
H40 H 0.402163 0.023008 0.387899 0.060 Uiso 1 1 calc R U . . .
C41 C 0.3898(5) -0.0390(4) 0.4844(8) 0.068(3) Uani 1 1 d . . . . .
H41 H 0.443422 -0.049070 0.485757 0.081 Uiso 1 1 calc R U . . .
C42 C 0.3387(5) -0.0687(4) 0.5433(8) 0.065(3) Uani 1 1 d . . . . .
H42 H 0.356753 -0.098279 0.585518 0.078 Uiso 1 1 calc R U . . .
C43 C 0.2611(4) -0.0536(3) 0.5379(6) 0.051(2) Uani 1 1 d . . . . .
H43 H 0.225130 -0.073707 0.576525 0.061 Uiso 1 1 calc R U . . .
C44 C 0.0561(5) 0.1740(5) 0.4335(12) 0.092(3) Uani 1 1 d D . . . .
C45 C -0.0220(4) 0.1955(4) 0.4540(9) 0.121(4) Uani 1 1 d DG . . . .
C50 C -0.0874(6) 0.1760(4) 0.3993(8) 0.139(5) Uani 1 1 d G . . . .
H50 H -0.081418 0.152671 0.342281 0.167 Uiso 1 1 calc R U . . .
C49 C -0.1617(4) 0.1908(4) 0.4280(10) 0.177(6) Uani 1 1 d G . . . .
H49 H -0.206446 0.177430 0.390553 0.213 Uiso 1 1 calc R U . . .
C48 C -0.1705(4) 0.2250(4) 0.5114(10) 0.170(6) Uani 1 1 d G . . . .
H48 H -0.221276 0.235004 0.530959 0.204 Uiso 1 1 calc R U . . .
C47 C -0.1051(6) 0.2444(4) 0.5661(8) 0.162(5) Uani 1 1 d G . . . .
H47 H -0.111080 0.267817 0.623093 0.194 Uiso 1 1 calc R U . . .
C46 C -0.0308(5) 0.2297(4) 0.5374(8) 0.126(4) Uani 1 1 d G . . . .
Cu1 Cu 0.49951(6) 0.54022(4) 0.36306(8) 0.0521(3) Uani 1 1 d . . . . .
Cu2 Cu 0.17069(6) 0.09975(4) 0.35054(8) 0.0538(3) Uani 1 1 d . . . . .
Cu3 Cu 0.000000 0.000000 0.500000 0.0407(3) Uani 1 2 d S . P . .
N1 N 0.4181(4) 0.4946(3) 0.2893(5) 0.0510(17) Uani 1 1 d . . . . .
N2 N 0.2231(4) 0.1635(3) 0.2817(5) 0.0497(17) Uani 1 1 d . . . . .
N3 N 0.0132(3) 0.0495(3) 0.6232(5) 0.0423(15) Uani 1 1 d . . . . .
N4 N 0.4117(4) 0.0829(3) 1.0680(5) 0.0520(17) Uani 1 1 d . . . . .
O1 O 0.4474(3) 0.6116(2) 0.3208(4) 0.0513(14) Uani 1 1 d . . . . .
O2 O 0.5261(3) 0.5905(2) 0.1980(4) 0.0518(14) Uani 1 1 d . . . . .
O3 O 0.5325(4) 0.6479(3) 0.0405(5) 0.0669(17) Uani 1 1 d . . . . .
H3 H 0.546026 0.622729 0.081472 0.100 Uiso 1 1 calc R U . . .
O4 O 0.5714(3) 0.4787(2) 0.3482(5) 0.0583(15) Uani 1 1 d . . . . .
O5 O 0.5838(3) 0.4454(2) 0.5051(5) 0.0603(15) Uani 1 1 d . . . . .
O6 O 0.6933(5) 0.3743(3) 0.5518(6) 0.097(3) Uani 1 1 d . . . . .
H6 H 0.650880 0.390346 0.562066 0.145 Uiso 1 1 calc R U . . .
O7 O 0.1151(9) 0.0673(5) 0.1910(8) 0.178(5) Uani 1 1 d . . . . .
H7A H 0.143156 0.041727 0.151678 0.267 Uiso 1 1 calc R U . . .
H7B H 0.065186 0.080000 0.167251 0.267 Uiso 1 1 calc R U . . .
O8 O 0.1196(3) 0.0426(2) 0.4242(4) 0.0432(12) Uani 1 1 d . . . . .
O9 O 0.1054(3) -0.0281(2) 0.5255(4) 0.0408(12) Uani 1 1 d . . . . .
O10 O 0.2682(3) 0.0630(2) 0.3628(4) 0.0504(14) Uani 1 1 d . . . . .
O11 O 0.0635(4) 0.1407(3) 0.3522(7) 0.100(2) Uani 1 1 d . . . . .
O12 O 0.1130(5) 0.1883(4) 0.4869(8) 0.122(3) Uani 1 1 d . . . . .
O13 O 0.0314(7) 0.2521(6) 0.5909(12) 0.173(4) Uani 1 1 d . . . . .
H13A H 0.072699 0.244854 0.561507 0.259 Uiso 1 1 calc R U . . .
S1 S 0.23566(12) 0.38445(8) 0.12851(17) 0.0504(5) Uani 1 1 d . . . . .
S2 S 0.35586(15) 0.29164(9) 0.1080(2) 0.0670(7) Uani 1 1 d . . . . .
S3 S 0.03944(14) 0.17005(11) 0.8867(2) 0.0716(7) Uani 1 1 d . . . . .
S4 S 0.21050(13) 0.17234(10) 0.90433(17) 0.0583(6) Uani 1 1 d . . . . .


_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
C1 H1 0.9500 . ?
C1 C2 1.365(11) . ?
C1 N1 1.340(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.399(11) . ?
C3 C4 1.390(11) . ?
C3 S1 1.742(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(11) . ?
C5 H5 0.9500 . ?
C5 N1 1.342(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 S1 1.794(9) . ?
C6 S2 1.794(9) . ?
C7 C8 1.383(12) . ?
C7 C11 1.391(12) . ?
C7 S2 1.724(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.401(11) . ?
C9 H9 0.9500 . ?
C9 N2 1.332(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.367(11) . ?
C10 N2 1.356(10) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.381(12) . ?
C12 N3 1.328(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.354(12) . ?
C14 C15 1.372(11) . ?
C14 S3 1.763(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(11) . ?
C16 H16 0.9500 . ?
C16 N3 1.312(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 S3 1.791(8) . ?
C17 S4 1.808(9) . ?
C18 C19 1.381(11) . ?
C18 C21 1.402(11) . ?
C18 S4 1.747(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(11) . ?
C20 H20 0.9500 . ?
C20 N4 1.331(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.367(11) . ?
C22 H22 0.9500 . ?
C22 N4 1.332(10) . ?
C23 C24 1.469(12) . ?
C23 O1 1.291(10) . ?
C23 O2 1.253(9) . ?
C24 C25 1.396(13) . ?
C24 C29 1.380(12) . ?
C25 C26 1.393(14) . ?
C25 O3 1.362(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.343(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.39(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.412(16) . ?
C29 H29 0.9500 . ?
C30 C31 1.499(12) . ?
C30 O4 1.271(10) . ?
C30 O5 1.237(10) . ?
C31 C32 1.369(15) . ?
C31 C36 1.371(14) . ?
C32 C33 1.408(16) . ?
C32 O6 1.357(14) . ?
C33 H33 0.9500 . ?
C33 C34 1.345(19) . ?
C34 H34 0.9500 . ?
C34 C35 1.33(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.431(17) . ?
C36 H36 0.9500 . ?
C37 C38 1.476(10) . ?
C37 O8 1.273(8) . ?
C37 O9 1.257(8) . ?
C38 C39 1.402(11) . ?
C38 C43 1.403(10) . ?
C39 C40 1.412(10) . ?
C39 O10 1.311(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.338(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.396(13) . ?
C42 H42 0.9500 . ?
C42 C43 1.379(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.473(2) . ?
C44 O11 1.351(15) . ?
C44 O12 1.227(15) . ?
C45 C50 1.3900 . ?
C45 C46 1.3900 . ?
C50 H50 0.9500 . ?
C50 C49 1.3900 . ?
C49 H49 0.9500 . ?
C49 C48 1.3900 . ?
C48 H48 0.9500 . ?
C48 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C46 1.3900 . ?
C46 O13 1.365(14) . ?
Cu1 N1 1.998(7) . ?
Cu1 N4 2.021(7) 2_656 ?
Cu1 O1 2.010(5) . ?
Cu1 O2 2.553(6) . ?
Cu1 O4 1.946(6) . ?
Cu1 O5 2.324(6) 3_666 ?
Cu2 N2 2.019(6) . ?
Cu2 O7 2.405(11) . ?
Cu2 O8 1.923(5) . ?
Cu2 O10 1.894(5) . ?
Cu2 O11 2.089(8) . ?
Cu3 N3 2.023(6) . ?
Cu3 N3 2.023(6) 3_556 ?
Cu3 O8 2.537(5) . ?
Cu3 O9 1.945(5) . ?
Cu3 O9 1.945(5) 3_556 ?
O3 H3 0.8400 . ?
O6 H6 0.8400 . ?
O7 H7A 0.9500 . ?
O7 H7B 0.9500 . ?
O13 H13A 0.8400 . ?

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
C2 C1 H1 118.4 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(8) . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.1(8) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 S1 117.2(6) . . ?
C4 C3 C2 115.8(7) . . ?
C4 C3 S1 127.0(6) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(8) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 117.9 . . ?
N1 C5 C4 124.1(8) . . ?
N1 C5 H5 117.9 . . ?
H6A C6 H6B 107.2 . . ?
S1 C6 H6A 108.0 . . ?
S1 C6 H6B 108.0 . . ?
S2 C6 H6A 108.0 . . ?
S2 C6 H6B 108.0 . . ?
S2 C6 S1 117.4(5) . . ?
C8 C7 C11 116.6(8) . . ?
C8 C7 S2 127.7(7) . . ?
C11 C7 S2 115.7(6) . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.5(8) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 118.5 . . ?
N2 C9 C8 123.0(8) . . ?
N2 C9 H9 118.5 . . ?
C11 C10 H10 119.1 . . ?
N2 C10 H10 119.1 . . ?
N2 C10 C11 121.9(8) . . ?
C7 C11 H11 119.3 . . ?
C10 C11 C7 121.3(8) . . ?
C10 C11 H11 119.3 . . ?
C13 C12 H12 118.5 . . ?
N3 C12 H12 118.5 . . ?
N3 C12 C13 122.9(8) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(8) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 117.5(8) . . ?
C13 C14 S3 116.3(7) . . ?
C15 C14 S3 126.2(7) . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.7(8) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 118.1 . . ?
N3 C16 C15 123.9(8) . . ?
N3 C16 H16 118.1 . . ?
H17A C17 H17B 108.3 . . ?
S3 C17 H17A 109.9 . . ?
S3 C17 H17B 109.9 . . ?
S3 C17 S4 109.1(5) . . ?
S4 C17 H17A 109.9 . . ?
S4 C17 H17B 109.9 . . ?
C19 C18 C21 117.6(7) . . ?
C19 C18 S4 124.8(6) . . ?
C21 C18 S4 117.6(6) . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 119.9(8) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 118.8 . . ?
N4 C20 C19 122.4(8) . . ?
N4 C20 H20 118.8 . . ?
C18 C21 H21 121.0 . . ?
C22 C21 C18 117.9(8) . . ?
C22 C21 H21 121.0 . . ?
C21 C22 H22 117.5 . . ?
N4 C22 C21 125.1(8) . . ?
N4 C22 H22 117.5 . . ?
O1 C23 C24 119.4(8) . . ?
O2 C23 C24 119.8(8) . . ?
O2 C23 O1 120.8(8) . . ?
C25 C24 C23 119.2(8) . . ?
C29 C24 C23 121.2(9) . . ?
C29 C24 C25 119.5(9) . . ?
C26 C25 C24 121.2(9) . . ?
O3 C25 C24 122.2(8) . . ?
O3 C25 C26 116.4(10) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(12) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.1(13) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 118.8 . . ?
C27 C28 C29 122.3(11) . . ?
C29 C28 H28 118.8 . . ?
C24 C29 C28 117.4(11) . . ?
C24 C29 H29 121.3 . . ?
C28 C29 H29 121.3 . . ?
O4 C30 C31 116.0(8) . . ?
O5 C30 C31 119.1(8) . . ?
O5 C30 O4 124.9(8) . . ?
C32 C31 C30 120.0(9) . . ?
C32 C31 C36 119.7(10) . . ?
C36 C31 C30 120.3(9) . . ?
C31 C32 C33 118.1(12) . . ?
O6 C32 C31 125.6(10) . . ?
O6 C32 C33 116.3(12) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.5(14) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 H34 119.1 . . ?
C35 C34 C33 121.9(13) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 H35 121.2 . . ?
C34 C35 C36 117.6(13) . . ?
C36 C35 H35 121.2 . . ?
C31 C36 C35 120.9(12) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
O8 C37 C38 121.4(7) . . ?
O9 C37 C38 118.8(6) . . ?
O9 C37 O8 119.8(6) . . ?
C39 C38 C37 123.3(7) . . ?
C39 C38 C43 119.0(7) . . ?
C43 C38 C37 117.7(7) . . ?
C38 C39 C40 117.8(7) . . ?
O10 C39 C38 124.8(7) . . ?
O10 C39 C40 117.4(7) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 C39 121.8(8) . . ?
C41 C40 H40 119.1 . . ?
C40 C41 H41 119.1 . . ?
C40 C41 C42 121.7(8) . . ?
C42 C41 H41 119.1 . . ?
C41 C42 H42 121.2 . . ?
C43 C42 C41 117.6(8) . . ?
C43 C42 H42 121.2 . . ?
C38 C43 H43 118.9 . . ?
C42 C43 C38 122.1(8) . . ?
C42 C43 H43 118.9 . . ?
O11 C44 C45 118.2(12) . . ?
O12 C44 C45 120.0(13) . . ?
O12 C44 O11 121.7(8) . . ?
C50 C45 C44 120.3(10) . . ?
C50 C45 C46 120.0 . . ?
C46 C45 C44 119.1(10) . . ?
C45 C50 H50 120.0 . . ?
C45 C50 C49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C49 C48 C47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C46 C45 120.0 . . ?
O13 C46 C45 122.4(10) . . ?
O13 C46 C47 117.5(10) . . ?
N1 Cu1 N4 175.5(3) . 2_656 ?
N1 Cu1 O1 92.6(2) . . ?
N1 Cu1 O2 89.6(2) . . ?
N1 Cu1 O5 90.5(2) . 3_666 ?
N4 Cu1 O2 89.0(2) 2_656 . ?
N4 Cu1 O5 93.5(3) 2_656 3_666 ?
O1 Cu1 N4 90.3(2) . 2_656 ?
O1 Cu1 O2 56.5(2) . . ?
O1 Cu1 O5 78.4(2) . 3_666 ?
O4 Cu1 N1 87.8(3) . . ?
O4 Cu1 N4 88.1(3) . 2_656 ?
O4 Cu1 O1 154.6(2) . . ?
O4 Cu1 O2 98.1(2) . . ?
O4 Cu1 O5 127.0(2) . 3_666 ?
O5 Cu1 O2 134.9(2) 3_666 . ?
N2 Cu2 O7 91.2(3) . . ?
N2 Cu2 O11 93.0(3) . . ?
O8 Cu2 N2 175.8(3) . . ?
O8 Cu2 O7 92.1(3) . . ?
O8 Cu2 O11 85.1(2) . . ?
O10 Cu2 N2 89.3(3) . . ?
O10 Cu2 O7 103.6(4) . . ?
O10 Cu2 O8 92.3(2) . . ?
O10 Cu2 O11 174.5(3) . . ?
O11 Cu2 O7 81.3(5) . . ?
N3 Cu3 N3 180.0 3_556 . ?
N3 Cu3 O8 89.3(2) 3_556 . ?
N3 Cu3 O8 90.7(2) . . ?
O9 Cu3 N3 90.2(2) 3_556 . ?
O9 Cu3 N3 90.2(2) . 3_556 ?
O9 Cu3 N3 89.8(2) . . ?
O9 Cu3 N3 89.8(2) 3_556 3_556 ?
O9 Cu3 O8 56.64(18) . . ?
O9 Cu3 O8 123.36(18) 3_556 . ?
O9 Cu3 O9 180.0(3) 3_556 . ?
C1 N1 C5 116.2(7) . . ?
C1 N1 Cu1 124.3(6) . . ?
C5 N1 Cu1 119.6(6) . . ?
C9 N2 C10 117.6(7) . . ?
C9 N2 Cu2 122.3(5) . . ?
C10 N2 Cu2 119.9(6) . . ?
C12 N3 Cu3 120.6(6) . . ?
C16 N3 C12 116.7(7) . . ?
C16 N3 Cu3 122.7(5) . . ?
C20 N4 C22 117.1(7) . . ?
C20 N4 Cu1 119.5(6) . 2_646 ?
C22 N4 Cu1 123.4(6) . 2_646 ?
C23 O1 Cu1 103.3(5) . . ?
C23 O2 Cu1 79.3(5) . . ?
C25 O3 H3 109.5 . . ?
C30 O4 Cu1 128.8(6) . . ?
C30 O5 Cu1 155.1(6) . 3_666 ?
C32 O6 H6 109.5 . . ?
Cu2 O7 H7A 120.0 . . ?
Cu2 O7 H7B 120.0 . . ?
H7A O7 H7B 120.0 . . ?
C37 O8 Cu2 129.6(5) . . ?
C37 O8 Cu3 77.8(4) . . ?
Cu2 O8 Cu3 152.2(3) . . ?
C37 O9 Cu3 105.8(4) . . ?
C39 O10 Cu2 127.3(5) . . ?
C44 O11 Cu2 113.8(6) . . ?
C46 O13 H13A 109.5 . . ?
C3 S1 C6 103.4(4) . . ?
C7 S2 C6 105.0(4) . . ?
C14 S3 C17 104.1(4) . . ?
C18 S4 C17 103.9(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 O5 0.95 2.47 3.069(11) 120.9 3_666 yes
C4 H4 O3 0.95 2.59 3.533(10) 172.5 3_665 yes
C4 H4 S2 0.95 2.84 3.368(8) 116.3 . yes
C6 H6A O12 0.99 2.33 3.136(13) 137.5 4_565 yes
C8 H8 O12 0.95 2.51 3.413(14) 159.6 4_565 yes
C8 H8 S1 0.95 2.91 3.482(8) 119.7 . yes
C9 H9 O11 0.95 2.48 3.054(11) 119.0 . yes
C9 H9 O13 0.95 2.65 3.298(16) 125.7 4_565 yes
C10 H10 O10 0.95 2.23 2.784(10) 116.1 . yes
C12 H12 O9 0.95 2.42 2.926(10) 113.1 3_556 yes
C16 H16 O9 0.95 2.46 2.938(9) 111.3 . yes
C17 H17B O13 0.99 2.66 3.357(16) 127.7 4_566 yes
C19 H19 O7 0.95 2.56 3.471(16) 161.3 1_556 yes
C40 H40 O2 0.95 2.36 3.291(10) 165.8 2_645 yes
O3 H3 O2 0.84 1.77 2.506(8) 145.1 . yes
O6 H6 O5 0.84 1.89 2.599(10) 140.9 . yes
O13 H13A O12 0.84 1.84 2.526(17) 138.3 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -0.7(12) . . . . ?
C1 C2 C3 S1 179.3(7) . . . . ?
C2 C1 N1 C5 2.7(13) . . . . ?
C2 C1 N1 Cu1 -177.0(7) . . . . ?
C2 C3 C4 C5 2.1(12) . . . . ?
C2 C3 S1 C6 -173.1(6) . . . . ?
C3 C4 C5 N1 -1.3(13) . . . . ?
C4 C3 S1 C6 7.0(8) . . . . ?
C4 C5 N1 C1 -1.1(12) . . . . ?
C4 C5 N1 Cu1 178.6(7) . . . . ?
C7 C8 C9 N2 -0.9(12) . . . . ?
C8 C7 C11 C10 3.9(12) . . . . ?
C8 C7 S2 C6 5.0(9) . . . . ?
C8 C9 N2 C10 1.3(12) . . . . ?
C8 C9 N2 Cu2 -173.9(6) . . . . ?
C11 C7 C8 C9 -1.6(12) . . . . ?
C11 C7 S2 C6 -175.2(6) . . . . ?
C11 C10 N2 C9 0.9(12) . . . . ?
C11 C10 N2 Cu2 176.3(6) . . . . ?
C12 C13 C14 C15 0.6(14) . . . . ?
C12 C13 C14 S3 -177.8(8) . . . . ?
C13 C12 N3 C16 1.2(14) . . . . ?
C13 C12 N3 Cu3 -176.6(8) . . . . ?
C13 C14 C15 C16 1.0(13) . . . . ?
C13 C14 S3 C17 -166.1(8) . . . . ?
C14 C15 C16 N3 -1.6(12) . . . . ?
C15 C14 S3 C17 15.7(9) . . . . ?
C15 C16 N3 C12 0.5(12) . . . . ?
C15 C16 N3 Cu3 178.2(6) . . . . ?
C18 C19 C20 N4 -0.1(13) . . . . ?
C18 C21 C22 N4 1.0(14) . . . . ?
C19 C18 C21 C22 0.9(12) . . . . ?
C19 C18 S4 C17 -3.3(8) . . . . ?
C19 C20 N4 C22 1.8(12) . . . . ?
C19 C20 N4 Cu1 -178.2(6) . . . 2_646 ?
C21 C18 C19 C20 -1.3(12) . . . . ?
C21 C18 S4 C17 175.3(7) . . . . ?
C21 C22 N4 C20 -2.3(13) . . . . ?
C21 C22 N4 Cu1 177.6(7) . . . 2_646 ?
C23 C24 C25 C26 177.0(10) . . . . ?
C23 C24 C25 O3 1.1(14) . . . . ?
C23 C24 C29 C28 -179.1(10) . . . . ?
C24 C23 O1 Cu1 -177.1(6) . . . . ?
C24 C23 O2 Cu1 177.5(7) . . . . ?
C24 C25 C26 C27 3(2) . . . . ?
C25 C24 C29 C28 3.9(17) . . . . ?
C25 C26 C27 C28 2(3) . . . . ?
C26 C27 C28 C29 -4(3) . . . . ?
C27 C28 C29 C24 1(2) . . . . ?
C29 C24 C25 C26 -6.0(16) . . . . ?
C29 C24 C25 O3 178.1(10) . . . . ?
C30 C31 C32 C33 -179.7(11) . . . . ?
C30 C31 C32 O6 2.9(18) . . . . ?
C30 C31 C36 C35 -177.2(14) . . . . ?
C31 C30 O4 Cu1 -164.3(6) . . . . ?
C31 C30 O5 Cu1 -168.2(10) . . . 3_666 ?
C31 C32 C33 C34 0(2) . . . . ?
C32 C31 C36 C35 5(2) . . . . ?
C32 C33 C34 C35 -2(3) . . . . ?
C33 C34 C35 C36 5(3) . . . . ?
C34 C35 C36 C31 -7(3) . . . . ?
C36 C31 C32 C33 -2.2(19) . . . . ?
C36 C31 C32 O6 -179.6(13) . . . . ?
C37 C38 C39 C40 -178.6(7) . . . . ?
C37 C38 C39 O10 4.2(12) . . . . ?
C37 C38 C43 C42 178.9(8) . . . . ?
C38 C37 O8 Cu2 -6.6(10) . . . . ?
C38 C37 O8 Cu3 178.5(7) . . . . ?
C38 C37 O9 Cu3 -178.3(5) . . . . ?
C38 C39 C40 C41 0.5(12) . . . . ?
C38 C39 O10 Cu2 4.7(11) . . . . ?
C39 C38 C43 C42 0.5(13) . . . . ?
C39 C40 C41 C42 -1.0(15) . . . . ?
C40 C39 O10 Cu2 -172.5(5) . . . . ?
C40 C41 C42 C43 1.3(15) . . . . ?
C41 C42 C43 C38 -1.0(14) . . . . ?
C43 C38 C39 C40 -0.2(11) . . . . ?
C43 C38 C39 O10 -177.4(7) . . . . ?
C44 C45 C50 C49 171.3(9) . . . . ?
C44 C45 C46 C47 -171.4(8) . . . . ?
C44 C45 C46 O13 11.8(12) . . . . ?
C45 C44 O11 Cu2 -167.2(6) . . . . ?
C45 C50 C49 C48 0.0 . . . . ?
C50 C45 C46 C47 0.0 . . . . ?
C50 C45 C46 O13 -176.8(11) . . . . ?
C50 C49 C48 C47 0.0 . . . . ?
C49 C48 C47 C46 0.0 . . . . ?
C48 C47 C46 C45 0.0 . . . . ?
C48 C47 C46 O13 177.0(11) . . . . ?
C46 C45 C50 C49 0.0 . . . . ?
N1 C1 C2 C3 -1.8(14) . . . . ?
N2 C10 C11 C7 -3.6(13) . . . . ?
N2 Cu2 O10 C39 166.0(6) . . . . ?
N3 C12 C13 C14 -1.8(16) . . . . ?
O1 C23 C24 C25 -176.2(8) . . . . ?
O1 C23 C24 C29 6.8(13) . . . . ?
O1 C23 O2 Cu1 -1.4(6) . . . . ?
O2 C23 C24 C25 4.9(12) . . . . ?
O2 C23 C24 C29 -172.1(9) . . . . ?
O2 C23 O1 Cu1 1.8(8) . . . . ?
O3 C25 C26 C27 179.3(13) . . . . ?
O4 C30 C31 C32 179.5(9) . . . . ?
O4 C30 C31 C36 2.0(15) . . . . ?
O4 C30 O5 Cu1 10.5(19) . . . 3_666 ?
O5 C30 C31 C32 -1.7(14) . . . . ?
O5 C30 C31 C36 -179.2(11) . . . . ?
O5 C30 O4 Cu1 16.9(12) . . . . ?
O6 C32 C33 C34 178.1(16) . . . . ?
O7 Cu2 O10 C39 -102.9(7) . . . . ?
O8 C37 C38 C39 -3.3(11) . . . . ?
O8 C37 C38 C43 178.3(7) . . . . ?
O8 C37 O9 Cu3 1.1(8) . . . . ?
O8 Cu2 O10 C39 -10.1(6) . . . . ?
O9 C37 C38 C39 176.1(7) . . . . ?
O9 C37 C38 C43 -2.3(10) . . . . ?
O9 C37 O8 Cu2 174.1(5) . . . . ?
O9 C37 O8 Cu3 -0.8(6) . . . . ?
O10 C39 C40 C41 177.9(8) . . . . ?
O11 C44 C45 C50 8.5(12) . . . . ?
O11 C44 C45 C46 179.8(7) . . . . ?
O12 C44 C45 C50 -174.6(9) . . . . ?
O12 C44 C45 C46 -3.3(13) . . . . ?
O12 C44 O11 Cu2 16.0(13) . . . . ?
S1 C3 C4 C5 -177.9(7) . . . . ?
S1 C6 S2 C7 67.8(6) . . . . ?
S2 C6 S1 C3 64.2(5) . . . . ?
S2 C7 C8 C9 178.2(6) . . . . ?
S2 C7 C11 C10 -176.0(7) . . . . ?
S3 C14 C15 C16 179.2(6) . . . . ?
S3 C17 S4 C18 -169.3(4) . . . . ?
S4 C17 S3 C14 79.3(5) . . . . ?
S4 C18 C19 C20 177.3(6) . . . . ?
S4 C18 C21 C22 -177.8(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 0.000 0.000 0.000 381.5 56.5 '2 ?'
2 0.000 0.500 0.500 381.5 56.5 '2 ?'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_32072703_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2487456'
loop_
_audit_author_name
_audit_author_address
'Berta Covelo'
;Universidade de Vigo
Spain
;
_audit_update_record             
;
2025-09-11 deposited with the CCDC.	2025-10-31 downloaded from the CCDC.
;
_audit_creation_date             2024-03-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H10 N2 S2, 2(C7 H6 O3)'
_chemical_formula_sum            'C25 H22 N2 O6 S2'
_chemical_formula_weight         510.56
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   4.0567(3)
_cell_length_b                   22.3227(13)
_cell_length_c                   25.5311(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2312.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1673 before and 0.0467 after correction.
The Ratio of minimum to maximum transmission is 0.8511.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.069
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            27484
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.284
_diffrn_reflns_theta_min         1.991
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.695
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5381
_reflns_number_total             5751
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 2105 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5751
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0343P)²+0.4188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0674
_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 O(H) groups
2. Others
 Sof(O5B)=Sof(O4B)=Sof(H4B)=Sof(C19B)=Sof(O6B)=Sof(H6BA)=Sof(C20B)=Sof(C21B)=
 Sof(C22B)=Sof(H22B)=Sof(C23B)=Sof(H23B)=Sof(C24B)=Sof(H24B)=Sof(C25B)=
 Sof(H25B)=1-FVAR(1)
 Sof(O4)=Sof(H4A)=Sof(O5)=Sof(C20)=Sof(O6)=Sof(H6)=Sof(C23)=Sof(H23)=Sof(C19)=
 Sof(C21)=Sof(C25)=Sof(H25)=Sof(C24)=Sof(H24)=Sof(C22)=Sof(H22)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C1(H1), C2(H2), C4(H4), C5(H5), C10(H10), C15(H15), C16(H16),
 C11(H11), C18(H18), C17(H17), C9(H9), C23(H23), C25(H25), C24(H24), C22(H22),
 C22B(H22B), C23B(H23B), C24B(H24B), C25B(H25B)
3.c Fitted hexagon refined as free rotating group:
 C20B(C21B,C22B,C23B,C24B,C25B)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1A), O3(H3), O4(H4A), O6(H6), O4B(H4B), O6B(H6BA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
S1 S 0.02264(12) 0.35121(2) 0.60374(2) 0.02141(10) Uani 1 1 d . . . . .
S2 S 0.00225(13) 0.48450(2) 0.63909(2) 0.02256(10) Uani 1 1 d . . . . .
O2 O 0.8566(4) 0.28501(6) 0.36807(5) 0.0261(3) Uani 1 1 d . . . . .
O1 O 0.5939(4) 0.36687(6) 0.33880(5) 0.0270(3) Uani 1 1 d . . . . .
H1A H 0.537658 0.369496 0.370376 0.040 Uiso 1 1 calc R U . . .
O3 O 1.1348(4) 0.21334(6) 0.30181(5) 0.0303(3) Uani 1 1 d . . . . .
H3 H 1.084524 0.226643 0.331536 0.045 Uiso 1 1 calc R U . . .
N1 N 0.3831(4) 0.37626(7) 0.43628(6) 0.0250(3) Uani 1 1 d . . . . .
N2 N 0.4114(5) 0.45856(9) 0.80277(6) 0.0349(4) Uani 1 1 d . . . . .
O4 O 0.6635(6) 0.45427(9) 0.89571(8) 0.0301(5) Uani 0.709(3) 1 d . . P A 1
H4A H 0.583325 0.455579 0.865394 0.045 Uiso 0.709(3) 1 calc R U P A 1
C12 C 0.7681(5) 0.31806(8) 0.33191(7) 0.0212(4) Uani 1 1 d . . . . .
O5 O 0.8222(7) 0.36343(12) 0.86857(9) 0.0320(6) Uani 0.709(3) 1 d . . P A 1
C3 C 0.1592(5) 0.36576(8) 0.53965(7) 0.0202(4) Uani 1 1 d . . . . .
C7 C 0.1505(5) 0.47039(8) 0.70251(7) 0.0205(4) Uani 1 1 d . . . . .
C8 C 0.1288(5) 0.41579(8) 0.72882(7) 0.0250(4) Uani 1 1 d . . . . .
H8 H 0.025151 0.382064 0.713195 0.030 Uiso 1 1 calc R U . . .
C1 C 0.4385(5) 0.32658(8) 0.46445(7) 0.0261(4) Uani 1 1 d . . . . .
H1 H 0.554186 0.294515 0.448308 0.031 Uiso 1 1 calc R U . . .
C2 C 0.3364(5) 0.31954(8) 0.51575(7) 0.0234(4) Uani 1 1 d . . . . .
H2 H 0.385822 0.283858 0.534442 0.028 Uiso 1 1 calc R U . . .
C4 C 0.1056(5) 0.41778(9) 0.51101(7) 0.0263(4) Uani 1 1 d . . . . .
H4 H -0.007377 0.450757 0.526217 0.032 Uiso 1 1 calc R U . . .
C5 C 0.2199(5) 0.42079(9) 0.45976(7) 0.0271(4) Uani 1 1 d . . . . .
H5 H 0.179797 0.456393 0.440392 0.032 Uiso 1 1 calc R U . . .
C13 C 0.8515(5) 0.30421(8) 0.27657(7) 0.0202(3) Uani 1 1 d . . . . .
C14 C 1.0285(5) 0.25195(8) 0.26446(6) 0.0223(3) Uani 1 1 d . . . . .
C6 C -0.2144(5) 0.41665(8) 0.62150(7) 0.0239(4) Uani 1 1 d . . . . .
H6A H -0.357299 0.405552 0.651397 0.029 Uiso 1 1 calc R U . . .
H6B H -0.361515 0.426234 0.591717 0.029 Uiso 1 1 calc R U . . .
C20 C 0.9521(16) 0.39273(18) 0.95501(19) 0.0207(13) Uani 0.709(3) 1 d . . P A 1
C10 C 0.3056(5) 0.51826(9) 0.72733(7) 0.0254(4) Uani 1 1 d . . . . .
H10 H 0.326513 0.555764 0.710051 0.030 Uiso 1 1 calc R U . . .
C15 C 1.1008(5) 0.23858(9) 0.21225(7) 0.0264(4) Uani 1 1 d . . . . .
H15 H 1.220182 0.203225 0.203922 0.032 Uiso 1 1 calc R U . . .
C16 C 0.9994(6) 0.27652(8) 0.17273(6) 0.0273(4) Uani 1 1 d . . . . .
H16 H 1.048671 0.266938 0.137330 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4287(5) 0.51066(10) 0.77725(7) 0.0327(5) Uani 1 1 d . . . . .
H11 H 0.529896 0.543820 0.794140 0.039 Uiso 1 1 calc R U . . .
C18 C 0.7501(5) 0.34194(8) 0.23571(7) 0.0242(4) Uani 1 1 d . . . . .
H18 H 0.627722 0.377109 0.243509 0.029 Uiso 1 1 calc R U . . .
C17 C 0.8261(5) 0.32859(9) 0.18418(7) 0.0276(4) Uani 1 1 d . . . . .
H17 H 0.760304 0.354842 0.156820 0.033 Uiso 1 1 calc R U . . .
C9 C 0.2647(5) 0.41249(10) 0.77885(7) 0.0308(4) Uani 1 1 d . . . . .
H9 H 0.252411 0.375389 0.796971 0.037 Uiso 1 1 calc R U . . .
O6 O 1.1579(8) 0.29554(11) 0.93103(9) 0.0455(7) Uani 0.709(3) 1 d . . P A 1
H6 H 1.065782 0.305741 0.902949 0.068 Uiso 0.709(3) 1 calc R U P A 1
C23 C 1.2089(13) 0.3742(3) 1.0545(2) 0.0311(14) Uani 0.709(3) 1 d . . P A 1
H23 H 1.297787 0.367943 1.088531 0.037 Uiso 0.709(3) 1 calc R U P A 1
C19 C 0.8069(9) 0.40257(18) 0.90292(18) 0.0224(7) Uani 0.709(3) 1 d . . P A 1
C21 C 1.1176(14) 0.3393(2) 0.96726(15) 0.0301(9) Uani 0.709(3) 1 d . . P A 1
C25 C 0.9172(9) 0.43616(15) 0.99482(12) 0.0275(7) Uani 0.709(3) 1 d . . P A 1
H25 H 0.803746 0.472435 0.987495 0.033 Uiso 0.709(3) 1 calc R U P A 1
C24 C 1.0453(9) 0.42676(15) 1.04412(12) 0.0311(7) Uani 0.709(3) 1 d . . P A 1
H24 H 1.020747 0.456298 1.070623 0.037 Uiso 0.709(3) 1 calc R U P A 1
C22 C 1.2477(12) 0.33025(19) 1.01726(15) 0.0369(9) Uani 0.709(3) 1 d . . P A 1
H22 H 1.361527 0.294244 1.025413 0.044 Uiso 0.709(3) 1 calc R U P A 1
O5B O 0.7174(14) 0.4761(2) 0.9263(2) 0.0329(14) Uani 0.291(3) 1 d . . P A 2
O4B O 0.7553(17) 0.3944(3) 0.8758(3) 0.0297(14) Uani 0.291(3) 1 d . . P A 2
H4B H 0.635410 0.415448 0.856328 0.044 Uiso 0.291(3) 1 calc R U P A 2
C19B C 0.811(2) 0.4232(4) 0.9197(4) 0.027(2) Uani 0.291(3) 1 d . . P A 2
O6B O 0.9179(15) 0.4698(2) 1.02179(19) 0.0370(16) Uani 0.291(3) 1 d . . P A 2
H6BA H 0.826020 0.484821 0.995386 0.055 Uiso 0.291(3) 1 calc R U P A 2
C20B C 0.993(3) 0.3904(3) 0.9601(3) 0.027(5) Uani 0.291(3) 1 d G . P A 2
C21B C 1.0336(19) 0.4150(2) 1.0097(3) 0.0271(16) Uani 0.291(3) 1 d G . P A 2
C22B C 1.203(3) 0.3834(3) 1.0482(2) 0.043(6) Uani 0.291(3) 1 d G . P A 2
H22B H 1.230274 0.400253 1.082048 0.052 Uiso 0.291(3) 1 calc R U P A 2
C23B C 1.332(2) 0.3272(3) 1.0370(3) 0.043(3) Uani 0.291(3) 1 d G . P A 2
H23B H 1.447825 0.305577 1.063259 0.051 Uiso 0.291(3) 1 calc R U P A 2
C24B C 1.2920(19) 0.3025(2) 0.9874(3) 0.041(2) Uani 0.291(3) 1 d G . P A 2
H24B H 1.380342 0.264096 0.979774 0.049 Uiso 0.291(3) 1 calc R U P A 2
C25B C 1.123(3) 0.3341(3) 0.9490(2) 0.029(3) Uani 0.291(3) 1 d G . P A 2
H25B H 1.095303 0.317290 0.915076 0.035 Uiso 0.291(3) 1 calc R U P A 2


_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
S1 C3 1.7579(18) . ?
S1 C6 1.8067(19) . ?
S2 C7 1.7557(18) . ?
S2 C6 1.8078(19) . ?
O2 C12 1.235(2) . ?
O1 H1A 0.8400 . ?
O1 C12 1.310(2) . ?
O3 H3 0.8400 . ?
O3 C14 1.356(2) . ?
N1 C1 1.341(2) . ?
N1 C5 1.336(3) . ?
N2 C11 1.335(3) . ?
N2 C9 1.336(3) . ?
O4 H4A 0.8400 . ?
O4 C19 1.305(4) . ?
C12 C13 1.485(2) . ?
O5 C19 1.240(5) . ?
C3 C2 1.398(3) . ?
C3 C4 1.389(3) . ?
C7 C8 1.394(3) . ?
C7 C10 1.393(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(2) . ?
C2 H2 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.390(3) . ?
C5 H5 0.9500 . ?
C13 C14 1.404(3) . ?
C13 C18 1.402(2) . ?
C14 C15 1.397(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C20 C19 1.471(7) . ?
C20 C21 1.404(6) . ?
C20 C25 1.412(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(3) . ?
C11 H11 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.384(3) . ?
C17 H17 0.9500 . ?
C9 H9 0.9500 . ?
O6 H6 0.8400 . ?
O6 C21 1.356(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(7) . ?
C23 C22 1.375(6) . ?
C21 C22 1.396(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.378(4) . ?
C24 H24 0.9500 . ?
C22 H22 0.9500 . ?
O5B C19B 1.254(11) . ?
O4B H4B 0.8400 . ?
O4B C19B 1.310(9) . ?
C19B C20B 1.466(11) . ?
O6B H6BA 0.8400 . ?
O6B C21B 1.346(7) . ?
C20B C21B 1.3900 . ?
C20B C25B 1.3900 . ?
C21B C22B 1.3900 . ?
C22B H22B 0.9500 . ?
C22B C23B 1.3900 . ?
C23B H23B 0.9500 . ?
C23B C24B 1.3900 . ?
C24B H24B 0.9500 . ?
C24B C25B 1.3900 . ?
C25B H25B 0.9500 . ?

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
C3 S1 C6 104.60(9) . . ?
C7 S2 C6 104.20(9) . . ?
C12 O1 H1A 109.5 . . ?
C14 O3 H3 109.5 . . ?
C5 N1 C1 117.23(16) . . ?
C11 N2 C9 118.09(17) . . ?
C19 O4 H4A 109.5 . . ?
O2 C12 O1 123.58(16) . . ?
O2 C12 C13 121.36(17) . . ?
O1 C12 C13 115.06(15) . . ?
C2 C3 S1 115.60(14) . . ?
C4 C3 S1 126.50(14) . . ?
C4 C3 C2 117.89(16) . . ?
C8 C7 S2 125.42(14) . . ?
C10 C7 S2 115.89(14) . . ?
C10 C7 C8 118.69(17) . . ?
C7 C8 H8 121.2 . . ?
C9 C8 C7 117.57(18) . . ?
C9 C8 H8 121.2 . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.50(18) . . ?
C2 C1 H1 118.2 . . ?
C3 C2 H2 120.5 . . ?
C1 C2 C3 118.93(17) . . ?
C1 C2 H2 120.5 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 118.92(18) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 123.49(18) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C14 C13 C12 119.92(16) . . ?
C18 C13 C12 121.04(17) . . ?
C18 C13 C14 119.02(16) . . ?
O3 C14 C13 122.41(15) . . ?
O3 C14 C15 117.92(17) . . ?
C15 C14 C13 119.66(16) . . ?
S1 C6 S2 118.75(11) . . ?
S1 C6 H6A 107.6 . . ?
S1 C6 H6B 107.6 . . ?
S2 C6 H6A 107.6 . . ?
S2 C6 H6B 107.6 . . ?
H6A C6 H6B 107.1 . . ?
C21 C20 C19 121.3(3) . . ?
C21 C20 C25 118.1(5) . . ?
C25 C20 C19 120.5(5) . . ?
C7 C10 H10 120.3 . . ?
C11 C10 C7 119.31(19) . . ?
C11 C10 H10 120.3 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.25(18) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.69(16) . . ?
C17 C16 H16 119.7 . . ?
N2 C11 C10 122.6(2) . . ?
N2 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.83(18) . . ?
C17 C18 H18 119.6 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.53(17) . . ?
C18 C17 H17 120.2 . . ?
N2 C9 C8 123.70(19) . . ?
N2 C9 H9 118.2 . . ?
C8 C9 H9 118.2 . . ?
C21 O6 H6 109.5 . . ?
C24 C23 H23 119.0 . . ?
C24 C23 C22 122.0(5) . . ?
C22 C23 H23 119.0 . . ?
O4 C19 C20 116.0(4) . . ?
O5 C19 O4 123.1(4) . . ?
O5 C19 C20 121.0(3) . . ?
O6 C21 C20 121.2(4) . . ?
O6 C21 C22 118.3(4) . . ?
C22 C21 C20 120.5(4) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 121.0(4) . . ?
C24 C25 H25 119.5 . . ?
C23 C24 C25 119.3(4) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C23 C22 C21 119.1(5) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C19B O4B H4B 109.5 . . ?
O5B C19B O4B 121.7(9) . . ?
O5B C19B C20B 121.9(8) . . ?
O4B C19B C20B 116.4(8) . . ?
C21B O6B H6BA 109.5 . . ?
C21B C20B C19B 120.2(6) . . ?
C21B C20B C25B 120.0 . . ?
C25B C20B C19B 119.8(6) . . ?
O6B C21B C20B 121.8(6) . . ?
O6B C21B C22B 118.2(6) . . ?
C22B C21B C20B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C21B C22B C23B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C25B C24B C23B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C20B C25B H25B 120.0 . . ?
C24B C25B C20B 120.0 . . ?
C24B C25B H25B 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1A N1 0.84 1.80 2.640(2) 175.3 . yes
O3 H3 O2 0.84 1.85 2.5873(19) 145.7 . yes
O4 H4A N2 0.84 1.75 2.586(3) 179.2 . yes
C8 H8 S1 0.95 2.88 3.5300(19) 126.8 . yes
C1 H1 O2 0.95 2.40 3.129(2) 133.7 . yes
C4 H4 S2 0.95 2.98 3.6175(19) 125.8 . yes
C4 H4 O6B 0.95 2.44 3.299(6) 151.1 2_564 yes
C5 H5 O5B 0.95 2.23 3.028(5) 140.4 2_564 yes
C15 H15 O5 0.95 2.41 3.201(3) 140.5 4_556 yes
C9 H9 O5 0.95 2.54 3.110(3) 118.6 1_455 yes
O6 H6 O5 0.84 1.85 2.588(4) 146.5 . yes
C22 H22 O6 0.95 2.59 3.521(5) 167.2 4_557 yes
O4B H4B N2 0.84 1.90 2.735(7) 170.3 . yes
O6B H6BA O5B 0.84 1.83 2.573(7) 147.0 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C3 C2 C1 176.98(15) . . . . ?
S1 C3 C4 C5 -177.30(16) . . . . ?
S2 C7 C8 C9 179.06(15) . . . . ?
S2 C7 C10 C11 -179.99(15) . . . . ?
O2 C12 C13 C14 1.4(3) . . . . ?
O2 C12 C13 C18 180.00(18) . . . . ?
O1 C12 C13 C14 -177.99(17) . . . . ?
O1 C12 C13 C18 0.6(3) . . . . ?
O3 C14 C15 C16 -179.73(19) . . . . ?
N1 C1 C2 C3 1.5(3) . . . . ?
C12 C13 C14 O3 -1.4(3) . . . . ?
C12 C13 C14 C15 178.79(18) . . . . ?
C12 C13 C18 C17 -179.48(18) . . . . ?
C3 S1 C6 S2 -76.50(13) . . . . ?
C3 C4 C5 N1 -0.7(3) . . . . ?
C7 S2 C6 S1 -75.43(12) . . . . ?
C7 C8 C9 N2 0.4(3) . . . . ?
C7 C10 C11 N2 1.4(3) . . . . ?
C8 C7 C10 C11 -0.9(3) . . . . ?
C1 N1 C5 C4 -0.4(3) . . . . ?
C2 C3 C4 C5 2.1(3) . . . . ?
C4 C3 C2 C1 -2.5(3) . . . . ?
C5 N1 C1 C2 0.0(3) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C13 C18 C17 C16 1.3(3) . . . . ?
C14 C13 C18 C17 -0.8(3) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C6 S1 C3 C2 -176.67(14) . . . . ?
C6 S1 C3 C4 2.7(2) . . . . ?
C6 S2 C7 C8 6.24(19) . . . . ?
C6 S2 C7 C10 -174.77(14) . . . . ?
C20 C21 C22 C23 0.6(7) . . . . ?
C20 C25 C24 C23 -0.1(6) . . . . ?
C10 C7 C8 C9 0.1(3) . . . . ?
C15 C16 C17 C18 -1.0(3) . . . . ?
C11 N2 C9 C8 0.0(3) . . . . ?
C18 C13 C14 O3 179.96(18) . . . . ?
C18 C13 C14 C15 0.1(3) . . . . ?
C9 N2 C11 C10 -0.9(3) . . . . ?
O6 C21 C22 C23 -179.9(5) . . . . ?
C19 C20 C21 O6 1.9(6) . . . . ?
C19 C20 C21 C22 -178.6(6) . . . . ?
C19 C20 C25 C24 178.4(4) . . . . ?
C21 C20 C19 O4 -178.9(4) . . . . ?
C21 C20 C19 O5 1.2(6) . . . . ?
C21 C20 C25 C24 0.8(6) . . . . ?
C25 C20 C19 O4 3.5(6) . . . . ?
C25 C20 C19 O5 -176.4(4) . . . . ?
C25 C20 C21 O6 179.5(5) . . . . ?
C25 C20 C21 C22 -1.0(6) . . . . ?
C24 C23 C22 C21 0.1(7) . . . . ?
C22 C23 C24 C25 -0.3(7) . . . . ?
O5B C19B C20B C21B 7.6(14) . . . . ?
O5B C19B C20B C25B -173.2(7) . . . . ?
O4B C19B C20B C21B -173.2(7) . . . . ?
O4B C19B C20B C25B 6.0(11) . . . . ?
C19B C20B C21B O6B -2.1(11) . . . . ?
C19B C20B C21B C22B 179.2(10) . . . . ?
C19B C20B C25B C24B -179.2(10) . . . . ?
O6B C21B C22B C23B -178.7(7) . . . . ?
C20B C21B C22B C23B 0.0 . . . . ?
C21B C20B C25B C24B 0.0 . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C23B C24B C25B C20B 0.0 . . . . ?
C25B C20B C21B O6B 178.7(7) . . . . ?
C25B C20B C21B C22B 0.0 . . . . ?

_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_32069201_0m
_database_code_depnum_ccdc_archive 'CCDC 2487458'
loop_
_audit_author_name
_audit_author_address
'Berta Covelo'
;Universidade de Vigo
Spain
;
_audit_update_record             
;
2025-09-11 deposited with the CCDC.	2025-10-31 downloaded from the CCDC.
;
_audit_creation_date             2021-01-12
_audit_creation_method           
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226) 
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H11 N2 S2, C7 H5 O3'
_chemical_formula_sum            'C18 H16 N2 O3 S2'
_chemical_formula_weight         372.45
_chemical_melting_point          ?
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'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6042(8)
_cell_length_b                   7.2044(5)
_cell_length_c                   19.3267(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.951(2)
_cell_angle_gamma                90
_cell_volume                     1703.21(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      3.04
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.909
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1503 before and 0.0615 after correction. 
The Ratio of minimum to maximum transmission is 0.8919. 
The λ/2 correction factor is Not present. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.173
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35800
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.300
_diffrn_reflns_theta_min         2.397
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3754
_reflns_number_total             4236
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+0.9176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0790
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups, All N(H) groups 
 At 1.5 times of: 
  All O(H) groups 
2.a Secondary CH2 refined with riding coordinates: 
 C6(H6A,H6B) 
2.b Aromatic/amide H refined with riding coordinates: 
 N1(H1), C2(H2), C1(H1A), C5(H5), C8(H8), C18(H18), C4(H4), C15(H15), C17(H17), 
  C10(H10), C16(H16), C9(H9), C11(H11) 
2.c Idealised tetrahedral OH refined as rotating group: 
 O3(H3) 
;
_atom_sites_solution_hydrogens   geom
_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
S2 S 0.86959(3) 0.18908(5) 0.58188(2) 0.01927(9) Uani 1 1 d . . . . .
S1 S 0.63873(3) 0.08474(5) 0.53399(2) 0.02171(9) Uani 1 1 d . . . . .
O1 O 0.42249(8) 0.87107(14) 0.67038(5) 0.0222(2) Uani 1 1 d . . . . .
O2 O 0.28883(8) 0.66784(14) 0.66973(6) 0.0240(2) Uani 1 1 d . . . . .
O3 O 0.12679(8) 0.75424(15) 0.72098(6) 0.0260(2) Uani 1 1 d . . . . .
H3 H 0.165713 0.686788 0.701603 0.039 Uiso 1 1 calc R U . . .
N1 N 0.50507(9) 0.59237(16) 0.61887(6) 0.0175(2) Uani 1 1 d . . . . .
H1 H 0.474931 0.690703 0.633255 0.021 Uiso 1 1 calc R U . . .
N2 N 1.16387(9) 0.32379(18) 0.49171(7) 0.0253(3) Uani 1 1 d . . . . .
C2 C 0.63618(10) 0.46377(18) 0.56252(7) 0.0168(2) Uani 1 1 d . . . . .
H2 H 0.695741 0.480965 0.541001 0.020 Uiso 1 1 calc R U . . .
C1 C 0.58879(10) 0.61278(18) 0.58782(7) 0.0176(3) Uani 1 1 d . . . . .
H1A H 0.616132 0.733853 0.583194 0.021 Uiso 1 1 calc R U . . .
C13 C 0.27470(10) 0.96596(18) 0.71879(7) 0.0170(2) Uani 1 1 d . . . . .
C3 C 0.59481(10) 0.28640(18) 0.56915(7) 0.0165(2) Uani 1 1 d . . . . .
C5 C 0.46725(10) 0.42246(19) 0.62802(7) 0.0183(3) Uani 1 1 d . . . . .
H5 H 0.409707 0.409770 0.651647 0.022 Uiso 1 1 calc R U . . .
C8 C 0.97163(10) 0.25198(19) 0.47027(7) 0.0184(3) Uani 1 1 d . . . . .
H8 H 0.904150 0.231971 0.436503 0.022 Uiso 1 1 calc R U . . .
C18 C 0.31853(11) 1.14356(19) 0.73456(7) 0.0186(3) Uani 1 1 d . . . . .
H18 H 0.386590 1.173110 0.724305 0.022 Uiso 1 1 calc R U . . .
C7 C 0.97844(10) 0.23954(17) 0.54284(7) 0.0157(2) Uani 1 1 d . . . . .
C4 C 0.50984(10) 0.26594(19) 0.60399(7) 0.0185(3) Uani 1 1 d . . . . .
H4 H 0.482237 0.146402 0.610849 0.022 Uiso 1 1 calc R U . . .
C12 C 0.33194(11) 0.82505(19) 0.68434(7) 0.0179(3) Uani 1 1 d . . . . .
C14 C 0.17400(11) 0.92304(19) 0.73498(7) 0.0198(3) Uani 1 1 d . . . . .
C6 C 0.75747(10) 0.15613(19) 0.50459(7) 0.0185(3) Uani 1 1 d . . . . .
H6A H 0.742106 0.273454 0.477339 0.022 Uiso 1 1 calc R U . . .
H6B H 0.776768 0.060139 0.473063 0.022 Uiso 1 1 calc R U . . .
C15 C 0.12045(11) 1.0580(2) 0.76588(7) 0.0235(3) Uani 1 1 d . . . . .
H15 H 0.052900 1.029434 0.777049 0.028 Uiso 1 1 calc R U . . .
C17 C 0.26498(12) 1.27727(19) 0.76477(7) 0.0220(3) Uani 1 1 d . . . . .
H17 H 0.295599 1.397634 0.774833 0.026 Uiso 1 1 calc R U . . .
C10 C 1.08011(11) 0.2702(2) 0.58950(8) 0.0230(3) Uani 1 1 d . . . . .
H10 H 1.088519 0.262646 0.639609 0.028 Uiso 1 1 calc R U . . .
C16 C 0.16533(12) 1.2330(2) 0.78028(7) 0.0237(3) Uani 1 1 d . . . . .
H16 H 0.128000 1.324089 0.800947 0.028 Uiso 1 1 calc R U . . .
C9 C 1.06574(11) 0.2944(2) 0.44814(8) 0.0220(3) Uani 1 1 d . . . . .
H9 H 1.059853 0.303042 0.398308 0.026 Uiso 1 1 calc R U . . .
C11 C 1.16798(12) 0.3115(2) 0.56161(8) 0.0270(3) Uani 1 1 d . . . . .
H11 H 1.236467 0.332758 0.594152 0.032 Uiso 1 1 calc R 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
S2 C7 1.7559(13) . ?
S2 C6 1.8075(14) . ?
S1 C3 1.7495(13) . ?
S1 C6 1.7992(13) . ?
O1 C12 1.2782(16) . ?
O2 C12 1.2585(16) . ?
O3 H3 0.8400 . ?
O3 C14 1.3523(17) . ?
N1 H1 0.8800 . ?
N1 C1 1.3418(16) . ?
N1 C5 1.3407(17) . ?
N2 C9 1.3348(19) . ?
N2 C11 1.342(2) . ?
C2 H2 0.9500 . ?
C2 C1 1.3745(18) . ?
C2 C3 1.3977(18) . ?
C1 H1A 0.9500 . ?
C13 C18 1.3979(19) . ?
C13 C12 1.4920(18) . ?
C13 C14 1.4127(18) . ?
C3 C4 1.4035(17) . ?
C5 H5 0.9500 . ?
C5 C4 1.3769(19) . ?
C8 H8 0.9500 . ?
C8 C7 1.3873(18) . ?
C8 C9 1.3884(18) . ?
C18 H18 0.9500 . ?
C18 C17 1.3836(19) . ?
C7 C10 1.3953(18) . ?
C4 H4 0.9500 . ?
C14 C15 1.3974(19) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C16 1.382(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.397(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(2) . ?
C16 H16 0.9500 . ?
C9 H9 0.9500 . ?
C11 H11 0.9500 . ?

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
C7 S2 C6 102.02(6) . . ?
C3 S1 C6 104.51(6) . . ?
C14 O3 H3 109.5 . . ?
C1 N1 H1 119.9 . . ?
C5 N1 H1 119.9 . . ?
C5 N1 C1 120.13(12) . . ?
C9 N2 C11 115.43(12) . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.54(12) . . ?
C3 C2 H2 120.7 . . ?
N1 C1 C2 121.98(12) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C18 C13 C12 120.79(12) . . ?
C18 C13 C14 118.75(12) . . ?
C14 C13 C12 120.46(12) . . ?
C2 C3 S1 124.31(10) . . ?
C2 C3 C4 118.99(12) . . ?
C4 C3 S1 116.66(10) . . ?
N1 C5 H5 119.2 . . ?
N1 C5 C4 121.55(12) . . ?
C4 C5 H5 119.2 . . ?
C7 C8 H8 120.8 . . ?
C7 C8 C9 118.45(12) . . ?
C9 C8 H8 120.8 . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.46(13) . . ?
C17 C18 H18 119.3 . . ?
C8 C7 S2 125.70(10) . . ?
C8 C7 C10 117.81(12) . . ?
C10 C7 S2 116.49(10) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.72(12) . . ?
C5 C4 H4 120.6 . . ?
O1 C12 C13 118.05(12) . . ?
O2 C12 O1 123.04(12) . . ?
O2 C12 C13 118.90(12) . . ?
O3 C14 C13 121.87(12) . . ?
O3 C14 C15 118.48(12) . . ?
C15 C14 C13 119.65(13) . . ?
S2 C6 H6A 109.9 . . ?
S2 C6 H6B 109.9 . . ?
S1 C6 S2 108.70(7) . . ?
S1 C6 H6A 109.9 . . ?
S1 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.28(13) . . ?
C16 C15 H15 119.9 . . ?
C18 C17 H17 120.4 . . ?
C18 C17 C16 119.13(13) . . ?
C16 C17 H17 120.4 . . ?
C7 C10 H10 120.6 . . ?
C11 C10 C7 118.78(13) . . ?
C11 C10 H10 120.6 . . ?
C15 C16 C17 120.72(13) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
N2 C9 C8 124.83(13) . . ?
N2 C9 H9 117.6 . . ?
C8 C9 H9 117.6 . . ?
N2 C11 C10 124.69(13) . . ?
N2 C11 H11 117.7 . . ?
C10 C11 H11 117.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O2 0.84 1.81 2.5525(14) 146.9 . yes
N1 H1 O1 0.88 1.69 2.5701(15) 173.6 . yes
N1 H1 O2 0.88 2.61 3.1595(15) 121.2 . yes
C2 H2 S2 0.95 3.00 3.4901(13) 113.4 . yes
C2 H2 N2 0.95 2.46 3.3265(17) 151.7 3_766 yes
C1 H1A S1 0.95 2.74 3.6546(14) 161.9 1_565 yes
C5 H5 O2 0.95 2.48 3.1155(17) 124.2 . yes
C4 H4 O1 0.95 2.50 3.4106(17) 160.9 1_545 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 C7 C10 C11 -179.57(11) . . . . ?
S1 C3 C4 C5 -175.41(10) . . . . ?
O3 C14 C15 C16 -179.25(12) . . . . ?
N1 C5 C4 C3 0.0(2) . . . . ?
C2 C3 C4 C5 2.49(19) . . . . ?
C1 N1 C5 C4 -2.3(2) . . . . ?
C1 C2 C3 S1 175.03(10) . . . . ?
C1 C2 C3 C4 -2.70(19) . . . . ?
C13 C18 C17 C16 0.5(2) . . . . ?
C13 C14 C15 C16 0.3(2) . . . . ?
C3 S1 C6 S2 74.00(8) . . . . ?
C3 C2 C1 N1 0.45(19) . . . . ?
C5 N1 C1 C2 2.07(19) . . . . ?
C8 C7 C10 C11 0.2(2) . . . . ?
C18 C13 C12 O1 0.66(18) . . . . ?
C18 C13 C12 O2 -178.65(12) . . . . ?
C18 C13 C14 O3 179.81(12) . . . . ?
C18 C13 C14 C15 0.27(19) . . . . ?
C18 C17 C16 C15 0.1(2) . . . . ?
C7 S2 C6 S1 175.63(7) . . . . ?
C7 C8 C9 N2 0.3(2) . . . . ?
C7 C10 C11 N2 -0.4(2) . . . . ?
C12 C13 C18 C17 178.27(12) . . . . ?
C12 C13 C14 O3 0.87(19) . . . . ?
C12 C13 C14 C15 -178.67(12) . . . . ?
C14 C13 C18 C17 -0.67(19) . . . . ?
C14 C13 C12 O1 179.58(12) . . . . ?
C14 C13 C12 O2 0.28(19) . . . . ?
C14 C15 C16 C17 -0.5(2) . . . . ?
C6 S2 C7 C8 1.23(13) . . . . ?
C6 S2 C7 C10 -179.02(11) . . . . ?
C6 S1 C3 C2 9.52(13) . . . . ?
C6 S1 C3 C4 -172.70(10) . . . . ?
C9 N2 C11 C10 0.6(2) . . . . ?
C9 C8 C7 S2 179.61(11) . . . . ?
C9 C8 C7 C10 -0.13(19) . . . . ?
C11 N2 C9 C8 -0.5(2) . . . . ?

_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_32068701_0m
_database_code_depnum_ccdc_archive 'CCDC 2487457'
loop_
_audit_author_name
_audit_author_address
'Berta Covelo'
;Universidade de Vigo
Spain
;
_audit_update_record             
;
2025-09-11 deposited with the CCDC.	2025-10-31 downloaded from the CCDC.
;
_audit_creation_date             2020-11-15
_audit_creation_method           
; 
Olex2 1.3 
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145) 
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H20 N2 O6 S2 Zn'
_chemical_formula_sum            'C25 H20 N2 O6 S2 Zn'
_chemical_formula_weight         573.92
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.1962(4)
_cell_length_b                   13.8436(4)
_cell_length_c                   15.1045(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2550.23(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.722
_exptl_absorpt_coefficient_mu    1.170
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0951 before and 0.0407 after correction. 
The Ratio of minimum to maximum transmission is 0.7372. 
The λ/2 correction factor is Not present. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.251
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26179
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.275
_diffrn_reflns_theta_min         2.602
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6127
_reflns_number_total             6322
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2613 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.003(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0198
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0189P)²+0.6245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0452
_refine_ls_wR_factor_ref         0.0457
_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 O(H) groups 
2.a Secondary CH2 refined with riding coordinates: 
 C6(H6A,H6B) 
2.b Aromatic/amide H refined with riding coordinates: 
 C9(H9), C8(H8), C2(H2), C5(H5), C4(H4), C25(H25), C15(H15), C11(H11), 
 C24(H24), C10(H10), C1(H1), C18(H18), C16(H16), C17(H17), C23(H23), C22(H22) 
2.c Idealised tetrahedral OH refined as rotating group: 
 O12(H12), O34(H34) 
;
_atom_sites_solution_hydrogens   geom
_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 0.51317(2) 0.21548(2) 0.58929(2) 0.01602(6) Uani 1 1 d . . . . .
S2 S 0.76829(4) 0.43557(4) 0.18064(3) 0.02106(11) Uani 1 1 d . . . . .
S1 S 0.71087(4) 0.56500(4) 0.33999(3) 0.02055(10) Uani 1 1 d . . . . .
O3 O 0.39400(12) 0.26790(10) 0.66601(9) 0.0211(3) Uani 1 1 d . . . . .
O4 O 0.54355(13) 0.30093(11) 0.74374(10) 0.0267(3) Uani 1 1 d . . . . .
O2 O 0.54739(12) 0.09649(11) 0.68820(11) 0.0268(3) Uani 1 1 d . . . . .
O12 O 0.59907(13) 0.02329(14) 0.83742(12) 0.0341(4) Uani 1 1 d . . . . .
H12 H 0.558378 0.049226 0.799369 0.051 Uiso 1 1 calc R U . . .
O1 O 0.67437(14) 0.16022(12) 0.60388(10) 0.0324(4) Uani 1 1 d . . . . .
N2 N 0.57196(13) 0.62954(12) -0.00274(10) 0.0159(3) Uani 1 1 d . . . . .
O34 O 0.53051(15) 0.31095(15) 0.91376(12) 0.0440(5) Uani 1 1 d . . . . .
H34 H 0.561263 0.306794 0.864149 0.066 Uiso 1 1 calc R U . . .
N1 N 0.56484(14) 0.32327(12) 0.50605(11) 0.0174(3) Uani 1 1 d . . . . .
C9 C 0.63454(16) 0.66923(14) 0.06090(12) 0.0168(4) Uani 1 1 d . . . . .
H9 H 0.635550 0.737634 0.065892 0.020 Uiso 1 1 calc R U . . .
C3 C 0.65718(16) 0.46785(14) 0.40059(13) 0.0170(4) Uani 1 1 d . . . . .
C8 C 0.69732(17) 0.61635(14) 0.11933(12) 0.0174(4) Uani 1 1 d . . . . .
H8 H 0.740382 0.647611 0.163217 0.021 Uiso 1 1 calc R U . . .
C2 C 0.57824(18) 0.48978(15) 0.46470(13) 0.0207(4) Uani 1 1 d . . . . .
H2 H 0.554755 0.554549 0.473204 0.025 Uiso 1 1 calc R U . . .
C7 C 0.69610(16) 0.51546(14) 0.11245(12) 0.0167(4) Uani 1 1 d . . . . .
C5 C 0.64028(16) 0.30269(14) 0.44370(13) 0.0181(4) Uani 1 1 d . . . . .
H5 H 0.661972 0.237257 0.436416 0.022 Uiso 1 1 calc R U . . .
C4 C 0.68764(16) 0.37128(14) 0.38996(12) 0.0174(4) Uani 1 1 d . . . . .
H4 H 0.740063 0.353294 0.346462 0.021 Uiso 1 1 calc R U . . .
C25 C 0.2576(2) 0.30984(15) 0.81213(16) 0.0286(5) Uani 1 1 d . . . . .
H25 H 0.223694 0.305740 0.755632 0.034 Uiso 1 1 calc R U . . .
C19 C 0.44064(17) 0.29219(15) 0.73842(13) 0.0204(4) Uani 1 1 d . . . . .
C14 C 0.70357(17) 0.02231(14) 0.80760(14) 0.0200(4) Uani 1 1 d . . . . .
C15 C 0.7828(2) -0.02046(17) 0.86088(14) 0.0262(5) Uani 1 1 d . . . . .
H15 H 0.763132 -0.047618 0.916405 0.031 Uiso 1 1 calc R U . . .
C20 C 0.37124(19) 0.30678(14) 0.81834(14) 0.0234(4) Uani 1 1 d . . . . .
C6 C 0.81446(17) 0.51059(15) 0.27102(13) 0.0208(4) Uani 1 1 d . . . . .
H6A H 0.862555 0.470985 0.309360 0.025 Uiso 1 1 calc R U . . .
H6B H 0.860125 0.563033 0.245987 0.025 Uiso 1 1 calc R U . . .
C11 C 0.63320(17) 0.47356(14) 0.04536(13) 0.0185(4) Uani 1 1 d . . . . .
H11 H 0.632002 0.405423 0.037984 0.022 Uiso 1 1 calc R U . . .
C24 C 0.1931(2) 0.31880(18) 0.88718(18) 0.0410(6) Uani 1 1 d . . . . .
H24 H 0.115518 0.321188 0.882072 0.049 Uiso 1 1 calc R U . . .
C10 C 0.57295(16) 0.53218(14) -0.00993(13) 0.0174(4) Uani 1 1 d . . . . .
H10 H 0.530181 0.502922 -0.055145 0.021 Uiso 1 1 calc R U . . .
C13 C 0.73322(17) 0.06298(15) 0.72583(13) 0.0199(4) Uani 1 1 d . . . . .
C1 C 0.53477(16) 0.41601(14) 0.51559(13) 0.0190(4) Uani 1 1 d . . . . .
H1 H 0.481396 0.431624 0.559106 0.023 Uiso 1 1 calc R U . . .
C18 C 0.84230(19) 0.06087(19) 0.70017(16) 0.0319(5) Uani 1 1 d . . . . .
H18 H 0.863202 0.089691 0.645647 0.038 Uiso 1 1 calc R U . . .
C16 C 0.8900(2) -0.02315(19) 0.83257(16) 0.0327(5) Uani 1 1 d . . . . .
H16 H 0.943837 -0.053482 0.868561 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4201(2) 0.31330(17) 0.90256(16) 0.0334(5) Uani 1 1 d . . . . .
C17 C 0.9211(2) 0.0176(2) 0.75241(17) 0.0401(6) Uani 1 1 d . . . . .
H17 H 0.995435 0.015800 0.733802 0.048 Uiso 1 1 calc R U . . .
C12 C 0.64811(19) 0.10840(14) 0.66902(14) 0.0233(4) Uani 1 1 d . . . . .
C23 C 0.2420(3) 0.3242(2) 0.96933(19) 0.0502(8) Uani 1 1 d . . . . .
H23 H 0.197619 0.329827 1.020757 0.060 Uiso 1 1 calc R U . . .
C22 C 0.3542(3) 0.3217(2) 0.97777(18) 0.0502(8) Uani 1 1 d . . . . .
H22 H 0.386868 0.325636 1.034749 0.060 Uiso 1 1 calc R 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 O3 1.9956(14) . ?
Zn1 O2 2.2626(16) . ?
Zn1 O1 2.1211(18) . ?
Zn1 N2 2.0501(16) 3_645 ?
Zn1 N1 2.0505(16) . ?
Zn1 C12 2.521(2) . ?
S2 C7 1.749(2) . ?
S2 C6 1.805(2) . ?
S1 C3 1.754(2) . ?
S1 C6 1.803(2) . ?
O3 C19 1.278(2) . ?
O4 C19 1.263(2) . ?
O2 C12 1.273(3) . ?
O12 H12 0.8400 . ?
O12 C14 1.352(3) . ?
O1 C12 1.259(3) . ?
N2 C9 1.345(2) . ?
N2 C10 1.352(2) . ?
O34 H34 0.8400 . ?
O34 C21 1.357(3) . ?
N1 C5 1.347(3) . ?
N1 C1 1.343(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.379(3) . ?
C3 C2 1.399(3) . ?
C3 C4 1.397(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.401(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.384(3) . ?
C7 C11 1.397(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.376(3) . ?
C4 H4 0.9500 . ?
C25 H25 0.9500 . ?
C25 C20 1.390(3) . ?
C25 C24 1.386(3) . ?
C19 C20 1.488(3) . ?
C14 C15 1.390(3) . ?
C14 C13 1.405(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(3) . ?
C20 C21 1.408(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C11 H11 0.9500 . ?
C11 C10 1.377(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.379(4) . ?
C10 H10 0.9500 . ?
C13 C18 1.386(3) . ?
C13 C12 1.486(3) . ?
C1 H1 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.380(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(3) . ?
C21 C22 1.397(4) . ?
C17 H17 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.374(5) . ?
C22 H22 0.9500 . ?

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
O3 Zn1 O2 90.90(6) . . ?
O3 Zn1 O1 138.24(6) . . ?
O3 Zn1 N2 102.27(6) . 3_645 ?
O3 Zn1 N1 108.38(6) . . ?
O3 Zn1 C12 114.32(7) . . ?
O2 Zn1 C12 30.25(6) . . ?
O1 Zn1 O2 59.86(6) . . ?
O1 Zn1 C12 29.92(7) . . ?
N2 Zn1 O2 95.27(6) 3_645 . ?
N2 Zn1 O1 109.05(6) 3_645 . ?
N2 Zn1 N1 100.78(7) 3_645 . ?
N2 Zn1 C12 107.10(6) 3_645 . ?
N1 Zn1 O2 151.40(6) . . ?
N1 Zn1 O1 92.37(6) . . ?
N1 Zn1 C12 121.34(7) . . ?
C7 S2 C6 103.80(10) . . ?
C3 S1 C6 104.06(9) . . ?
C19 O3 Zn1 105.57(13) . . ?
C12 O2 Zn1 86.18(13) . . ?
C14 O12 H12 109.5 . . ?
C12 O1 Zn1 92.92(14) . . ?
C9 N2 Zn1 120.41(13) . 3_655 ?
C9 N2 C10 117.36(17) . . ?
C10 N2 Zn1 122.13(13) . 3_655 ?
C21 O34 H34 109.5 . . ?
C5 N1 Zn1 118.99(13) . . ?
C1 N1 Zn1 123.09(13) . . ?
C1 N1 C5 117.63(17) . . ?
N2 C9 H9 118.1 . . ?
N2 C9 C8 123.76(18) . . ?
C8 C9 H9 118.1 . . ?
C2 C3 S1 116.86(15) . . ?
C4 C3 S1 125.08(15) . . ?
C4 C3 C2 118.06(18) . . ?
C9 C8 H8 120.8 . . ?
C9 C8 C7 118.43(18) . . ?
C7 C8 H8 120.8 . . ?
C3 C2 H2 120.4 . . ?
C1 C2 C3 119.21(18) . . ?
C1 C2 H2 120.4 . . ?
C8 C7 S2 125.56(16) . . ?
C11 C7 S2 116.17(15) . . ?
C11 C7 C8 118.27(18) . . ?
N1 C5 H5 118.2 . . ?
N1 C5 C4 123.57(18) . . ?
C4 C5 H5 118.2 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.75(18) . . ?
C5 C4 H4 120.6 . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C20 120.9(2) . . ?
O3 C19 C20 118.47(19) . . ?
O4 C19 O3 121.46(19) . . ?
O4 C19 C20 120.02(19) . . ?
O12 C14 C15 117.83(18) . . ?
O12 C14 C13 122.11(19) . . ?
C15 C14 C13 120.05(19) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.5(2) . . ?
C16 C15 H15 120.3 . . ?
C25 C20 C19 121.1(2) . . ?
C25 C20 C21 118.8(2) . . ?
C21 C20 C19 120.1(2) . . ?
S2 C6 H6A 108.0 . . ?
S2 C6 H6B 108.0 . . ?
S1 C6 S2 117.31(11) . . ?
S1 C6 H6A 108.0 . . ?
S1 C6 H6B 108.0 . . ?
H6A C6 H6B 107.2 . . ?
C7 C11 H11 120.4 . . ?
C10 C11 C7 119.23(18) . . ?
C10 C11 H11 120.4 . . ?
C25 C24 H24 120.1 . . ?
C23 C24 C25 119.7(3) . . ?
C23 C24 H24 120.1 . . ?
N2 C10 C11 122.92(18) . . ?
N2 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C14 C13 C12 119.83(19) . . ?
C18 C13 C14 118.97(19) . . ?
C18 C13 C12 121.19(19) . . ?
N1 C1 C2 122.77(18) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C13 C18 H18 119.4 . . ?
C17 C18 C13 121.2(2) . . ?
C17 C18 H18 119.4 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.3(2) . . ?
C17 C16 H16 119.4 . . ?
O34 C21 C20 122.1(2) . . ?
O34 C21 C22 118.1(3) . . ?
C22 C21 C20 119.8(3) . . ?
C18 C17 C16 119.0(2) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
O2 C12 Zn1 63.57(11) . . ?
O2 C12 C13 119.20(19) . . ?
O1 C12 Zn1 57.16(12) . . ?
O1 C12 O2 119.8(2) . . ?
O1 C12 C13 121.0(2) . . ?
C13 C12 Zn1 168.64(15) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O12 H12 O2 0.84 1.81 2.550(2) 146.5 . yes
O34 H34 O4 0.84 1.83 2.577(2) 146.7 . yes
C8 H8 S1 0.95 2.93 3.4119(19) 113.0 . yes
C4 H4 S2 0.95 2.77 3.4287(19) 126.9 . yes
C4 H4 O3 0.95 2.52 3.280(2) 136.6 4_556 yes
C6 H6A O2 0.99 2.44 3.263(3) 140.2 4_556 yes
C6 H6B O4 0.99 2.22 3.159(3) 157.8 2_664 yes
C11 H11 O34 0.95 2.60 3.254(3) 126.3 1_554 yes
C10 H10 O2 0.95 2.57 3.193(3) 123.3 3_655 yes
C1 H1 O12 0.95 2.24 3.130(2) 155.8 3_656 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_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 O3 C19 O4 15.5(2) . . . . ?
Zn1 O3 C19 C20 -162.31(15) . . . . ?
Zn1 O2 C12 O1 -10.69(19) . . . . ?
Zn1 O2 C12 C13 167.53(17) . . . . ?
Zn1 O1 C12 O2 11.4(2) . . . . ?
Zn1 O1 C12 C13 -166.79(17) . . . . ?
Zn1 N2 C9 C8 -177.47(15) 3_655 . . . ?
Zn1 N2 C10 C11 177.29(14) 3_655 . . . ?
Zn1 N1 C5 C4 -173.92(15) . . . . ?
Zn1 N1 C1 C2 173.47(15) . . . . ?
S2 C7 C11 C10 179.03(15) . . . . ?
S1 C3 C2 C1 -178.75(15) . . . . ?
S1 C3 C4 C5 178.55(15) . . . . ?
O3 C19 C20 C25 -10.5(3) . . . . ?
O3 C19 C20 C21 166.57(19) . . . . ?
O4 C19 C20 C25 171.7(2) . . . . ?
O4 C19 C20 C21 -11.3(3) . . . . ?
O12 C14 C15 C16 179.8(2) . . . . ?
O12 C14 C13 C18 178.9(2) . . . . ?
O12 C14 C13 C12 -0.4(3) . . . . ?
N2 C9 C8 C7 -0.1(3) . . . . ?
O34 C21 C22 C23 -179.9(3) . . . . ?
N1 C5 C4 C3 0.6(3) . . . . ?
C9 N2 C10 C11 1.0(3) . . . . ?
C9 C8 C7 S2 -179.19(15) . . . . ?
C9 C8 C7 C11 1.4(3) . . . . ?
C3 S1 C6 S2 71.44(13) . . . . ?
C3 C2 C1 N1 -0.2(3) . . . . ?
C8 C7 C11 C10 -1.5(3) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C7 S2 C6 S1 63.42(13) . . . . ?
C7 C11 C10 N2 0.3(3) . . . . ?
C5 N1 C1 C2 -0.3(3) . . . . ?
C4 C3 C2 C1 0.9(3) . . . . ?
C25 C20 C21 O34 -179.9(2) . . . . ?
C25 C20 C21 C22 0.6(3) . . . . ?
C25 C24 C23 C22 0.5(4) . . . . ?
C19 C20 C21 O34 3.0(3) . . . . ?
C19 C20 C21 C22 -176.5(2) . . . . ?
C14 C15 C16 C17 1.2(4) . . . . ?
C14 C13 C18 C17 1.6(4) . . . . ?
C14 C13 C12 Zn1 90.0(8) . . . . ?
C14 C13 C12 O2 -11.1(3) . . . . ?
C14 C13 C12 O1 167.1(2) . . . . ?
C15 C14 C13 C18 -0.9(3) . . . . ?
C15 C14 C13 C12 179.85(19) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C20 C25 C24 C23 -0.4(4) . . . . ?
C20 C21 C22 C23 -0.5(4) . . . . ?
C6 S2 C7 C8 12.3(2) . . . . ?
C6 S2 C7 C11 -168.26(15) . . . . ?
C6 S1 C3 C2 176.19(15) . . . . ?
C6 S1 C3 C4 -3.4(2) . . . . ?
C24 C25 C20 C19 176.9(2) . . . . ?
C24 C25 C20 C21 -0.2(3) . . . . ?
C24 C23 C22 C21 -0.1(5) . . . . ?
C10 N2 C9 C8 -1.1(3) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C13 C18 C17 C16 -0.9(4) . . . . ?
C1 N1 C5 C4 0.1(3) . . . . ?
C18 C13 C12 Zn1 -89.2(8) . . . . ?
C18 C13 C12 O2 169.7(2) . . . . ?
C18 C13 C12 O1 -12.1(3) . . . . ?
C12 C13 C18 C17 -179.2(2) . . . . ?

_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_32068802_0m
_database_code_depnum_ccdc_archive 'CCDC 2487459'
loop_
_audit_author_name
_audit_author_address
'Berta Covelo'
;Universidade de Vigo
Spain
;
_audit_update_record             
;
2025-09-11 deposited with the CCDC.	2025-10-31 downloaded from the CCDC.
;
_audit_creation_date             2022-08-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H20 N2 O6 S2 Zn'
_chemical_formula_sum            'C25 H20 N2 O6 S2 Zn'
_chemical_formula_weight         573.92
_chemical_melting_point          ?
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.7291(13)
_cell_length_b                   11.6093(12)
_cell_length_c                   17.996(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.984(5)
_cell_angle_gamma                90
_cell_volume                     2405.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9613
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.728
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1285 before and 0.0632 after correction.
The Ratio of minimum to maximum transmission is 0.8619.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.031
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47524
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.321
_diffrn_reflns_theta_min         2.600
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5256
_reflns_number_total             5966
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5966
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+2.2859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0724
_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 O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C11(H11), C8(H8), C10(H10), C9(H9), C18(H18),
 C25(H25), C15(H15), C16(H16), C24(H24), C17(H17), C23(H23), C22(H22)
2.c Idealised tetrahedral OH refined as rotating group:
 O12(H12), O34(H34)
;
_atom_sites_solution_hydrogens   geom
_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 0.09622(2) 0.69512(2) 0.20339(2) 0.01674(6) Uani 1 1 d . . . . .
S1 S 0.32982(4) 0.91497(4) 0.53254(2) 0.02011(10) Uani 1 1 d . . . . .
S2 S 0.54169(4) 0.93927(4) 0.63583(2) 0.01874(9) Uani 1 1 d . . . . .
O3 O 0.19406(11) 0.55759(11) 0.21576(7) 0.0214(3) Uani 1 1 d . . . . .
O4 O 0.09285(11) 0.50200(12) 0.10436(7) 0.0232(3) Uani 1 1 d . . . . .
O2 O 0.28935(11) 0.82052(12) 0.16422(7) 0.0245(3) Uani 1 1 d . . . . .
O1 O 0.10024(11) 0.79733(12) 0.11836(7) 0.0243(3) Uani 1 1 d . . . . .
O12 O 0.41909(12) 0.91533(13) 0.08442(8) 0.0295(3) Uani 1 1 d . . . . .
H12 H 0.401758 0.879531 0.121285 0.044 Uiso 1 1 calc R U . . .
N1 N 0.16042(12) 0.76684(13) 0.30555(8) 0.0167(3) Uani 1 1 d . . . . .
N2 N 0.92237(12) 0.83494(13) 0.68948(8) 0.0172(3) Uani 1 1 d . . . . .
O34 O 0.14117(14) 0.30843(14) 0.04863(8) 0.0342(3) Uani 1 1 d . . . . .
H34 H 0.103107 0.368630 0.052689 0.051 Uiso 1 1 calc R U . . .
C3 C 0.27027(14) 0.85469(14) 0.44466(9) 0.0156(3) Uani 1 1 d . . . . .
C1 C 0.10113(15) 0.82924(15) 0.34857(10) 0.0178(3) Uani 1 1 d . . . . .
H1 H 0.020721 0.842576 0.330471 0.021 Uiso 1 1 calc R U . . .
C2 C 0.15201(15) 0.87459(15) 0.41769(10) 0.0183(3) Uani 1 1 d . . . . .
H2 H 0.107633 0.918532 0.446485 0.022 Uiso 1 1 calc R U . . .
C4 C 0.33212(15) 0.79079(15) 0.40060(10) 0.0177(3) Uani 1 1 d . . . . .
H4 H 0.412616 0.776190 0.417335 0.021 Uiso 1 1 calc R U . . .
C12 C 0.20126(16) 0.83371(15) 0.11304(10) 0.0195(3) Uani 1 1 d . . . . .
C19 C 0.17446(15) 0.48817(15) 0.15957(10) 0.0186(3) Uani 1 1 d . . . . .
C7 C 0.68694(14) 0.89425(14) 0.65267(9) 0.0156(3) Uani 1 1 d . . . . .
C5 C 0.27430(15) 0.74894(15) 0.33203(10) 0.0184(3) Uani 1 1 d . . . . .
H5 H 0.316932 0.705307 0.301966 0.022 Uiso 1 1 calc R U . . .
C11 C 0.73862(15) 0.82813(15) 0.60376(9) 0.0182(3) Uani 1 1 d . . . . .
H11 H 0.694311 0.801752 0.557107 0.022 Uiso 1 1 calc R U . . .
C13 C 0.21243(16) 0.89535(15) 0.04218(10) 0.0199(3) Uani 1 1 d . . . . .
C8 C 0.75640(15) 0.93050(16) 0.72084(10) 0.0201(3) Uani 1 1 d . . . . .
H8 H 0.724574 0.976386 0.755562 0.024 Uiso 1 1 calc R U . . .
C10 C 0.85543(15) 0.80122(15) 0.62393(10) 0.0184(3) Uani 1 1 d . . . . .
H10 H 0.889972 0.756782 0.589790 0.022 Uiso 1 1 calc R U . . .
C9 C 0.87133(16) 0.89855(17) 0.73662(10) 0.0212(4) Uani 1 1 d . . . . .
H9 H 0.917322 0.922637 0.783315 0.025 Uiso 1 1 calc R U . . .
C6 C 0.47947(14) 0.86651(15) 0.54848(9) 0.0170(3) Uani 1 1 d . . . . .
H6A H 0.484730 0.781786 0.554362 0.020 Uiso 1 1 calc R U . . .
H6B H 0.518173 0.890201 0.506594 0.020 Uiso 1 1 calc R U . . .
C14 C 0.32178(17) 0.93295(15) 0.03129(10) 0.0217(4) Uani 1 1 d . . . . .
C20 C 0.25389(16) 0.38713(15) 0.16233(10) 0.0201(3) Uani 1 1 d . . . . .
C21 C 0.23231(18) 0.30313(16) 0.10552(11) 0.0252(4) Uani 1 1 d . . . . .
C18 C 0.11481(18) 0.91675(17) -0.01407(11) 0.0258(4) Uani 1 1 d . . . . .
H18 H 0.040673 0.890320 -0.007605 0.031 Uiso 1 1 calc R U . . .
C25 C 0.35308(16) 0.37623(16) 0.21933(11) 0.0237(4) Uani 1 1 d . . . . .
H25 H 0.368597 0.432972 0.257971 0.028 Uiso 1 1 calc R U . . .
C15 C 0.33189(18) 0.99086(17) -0.03532(11) 0.0263(4) Uani 1 1 d . . . . .
H15 H 0.405858 1.015612 -0.043227 0.032 Uiso 1 1 calc R U . . .
C16 C 0.2341(2) 1.01178(17) -0.08938(11) 0.0291(4) Uani 1 1 d . . . . .
H16 H 0.241080 1.051309 -0.134508 0.035 Uiso 1 1 calc R U . . .
C24 C 0.42905(19) 0.28432(18) 0.22048(13) 0.0305(4) Uani 1 1 d . . . . .
H24 H 0.496065 0.278245 0.259343 0.037 Uiso 1 1 calc R U . . .
C17 C 0.12538(19) 0.97597(19) -0.07888(11) 0.0305(4) Uani 1 1 d . . . . .
H17 H 0.058425 0.992188 -0.116219 0.037 Uiso 1 1 calc R U . . .
C23 C 0.4058(2) 0.20148(18) 0.16412(13) 0.0332(5) Uani 1 1 d . . . . .
H23 H 0.457242 0.138167 0.164643 0.040 Uiso 1 1 calc R U . . .
C22 C 0.3091(2) 0.20972(17) 0.10744(13) 0.0331(5) Uani 1 1 d . . . . .
H22 H 0.294258 0.151996 0.069411 0.040 Uiso 1 1 calc R 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 O3 1.9541(13) . ?
Zn1 O1 1.9440(13) . ?
Zn1 N1 2.0281(14) . ?
Zn1 N2 2.0366(15) 4_475 ?
S1 C3 1.7486(17) . ?
S1 C6 1.8132(17) . ?
S2 C7 1.7524(17) . ?
S2 C6 1.8111(17) . ?
O3 C19 1.279(2) . ?
O4 C19 1.252(2) . ?
O2 C12 1.256(2) . ?
O1 C12 1.278(2) . ?
O12 H12 0.8400 . ?
O12 C14 1.357(2) . ?
N1 C1 1.346(2) . ?
N1 C5 1.346(2) . ?
N2 C10 1.345(2) . ?
N2 C9 1.348(2) . ?
O34 H34 0.8400 . ?
O34 C21 1.333(3) . ?
C3 C2 1.399(2) . ?
C3 C4 1.387(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(2) . ?
C2 H2 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.378(2) . ?
C12 C13 1.490(2) . ?
C19 C20 1.493(3) . ?
C7 C11 1.391(2) . ?
C7 C8 1.402(2) . ?
C5 H5 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.385(2) . ?
C13 C14 1.404(3) . ?
C13 C18 1.398(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(2) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C14 C15 1.399(3) . ?
C20 C21 1.401(3) . ?
C20 C25 1.402(3) . ?
C21 C22 1.406(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.380(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.388(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.387(3) . ?
C17 H17 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.376(3) . ?
C22 H22 0.9500 . ?

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
O3 Zn1 N1 97.10(6) . . ?
O3 Zn1 N2 115.25(6) . 4_475 ?
O1 Zn1 O3 119.12(6) . . ?
O1 Zn1 N1 113.73(6) . . ?
O1 Zn1 N2 100.47(6) . 4_475 ?
N1 Zn1 N2 111.83(6) . 4_475 ?
C3 S1 C6 103.10(8) . . ?
C7 S2 C6 103.22(8) . . ?
C19 O3 Zn1 114.30(11) . . ?
C12 O1 Zn1 114.98(12) . . ?
C14 O12 H12 109.5 . . ?
C1 N1 Zn1 126.79(12) . . ?
C5 N1 Zn1 115.44(12) . . ?
C5 N1 C1 117.77(15) . . ?
C10 N2 Zn1 117.48(12) . 4_676 ?
C10 N2 C9 117.16(15) . . ?
C9 N2 Zn1 124.81(12) . 4_676 ?
C21 O34 H34 109.5 . . ?
C2 C3 S1 116.52(13) . . ?
C4 C3 S1 124.66(13) . . ?
C4 C3 C2 118.82(15) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.85(16) . . ?
C2 C1 H1 118.6 . . ?
C3 C2 H2 120.6 . . ?
C1 C2 C3 118.72(16) . . ?
C1 C2 H2 120.6 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.59(16) . . ?
C5 C4 H4 120.7 . . ?
O2 C12 O1 123.35(17) . . ?
O2 C12 C13 119.48(16) . . ?
O1 C12 C13 117.17(16) . . ?
O3 C19 C20 116.85(16) . . ?
O4 C19 O3 122.80(17) . . ?
O4 C19 C20 120.34(16) . . ?
C11 C7 S2 125.57(13) . . ?
C11 C7 C8 117.96(16) . . ?
C8 C7 S2 116.46(13) . . ?
N1 C5 C4 123.25(16) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C7 C11 H11 120.4 . . ?
C10 C11 C7 119.17(16) . . ?
C10 C11 H11 120.4 . . ?
C14 C13 C12 120.04(16) . . ?
C18 C13 C12 120.77(17) . . ?
C18 C13 C14 119.18(17) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 118.91(16) . . ?
C9 C8 H8 120.5 . . ?
N2 C10 C11 123.19(16) . . ?
N2 C10 H10 118.4 . . ?
C11 C10 H10 118.4 . . ?
N2 C9 C8 123.60(16) . . ?
N2 C9 H9 118.2 . . ?
C8 C9 H9 118.2 . . ?
S1 C6 H6A 111.3 . . ?
S1 C6 H6B 111.3 . . ?
S2 C6 S1 102.15(9) . . ?
S2 C6 H6A 111.3 . . ?
S2 C6 H6B 111.3 . . ?
H6A C6 H6B 109.2 . . ?
O12 C14 C13 121.53(16) . . ?
O12 C14 C15 118.60(17) . . ?
C15 C14 C13 119.87(18) . . ?
C21 C20 C19 119.86(17) . . ?
C21 C20 C25 118.71(17) . . ?
C25 C20 C19 121.38(16) . . ?
O34 C21 C20 122.37(18) . . ?
O34 C21 C22 118.09(18) . . ?
C20 C21 C22 119.54(19) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.50(19) . . ?
C17 C18 H18 119.8 . . ?
C20 C25 H25 119.3 . . ?
C24 C25 C20 121.41(19) . . ?
C24 C25 H25 119.3 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.65(19) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 120.96(18) . . ?
C17 C16 H16 119.5 . . ?
C25 C24 H24 120.5 . . ?
C23 C24 C25 119.1(2) . . ?
C23 C24 H24 120.5 . . ?
C18 C17 C16 119.81(19) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C24 C23 H23 119.6 . . ?
C22 C23 C24 120.9(2) . . ?
C22 C23 H23 119.6 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.36(19) . . ?
C23 C22 H22 119.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O12 H12 O2 0.84 1.79 2.5342(19) 147.2 . yes
O34 H34 O4 0.84 1.82 2.568(2) 147.1 . yes
C2 H2 O4 0.95 2.55 3.187(2) 124.9 2 yes
C5 H5 O3 0.95 2.56 3.074(2) 113.9 . yes
C10 H10 O1 0.95 2.50 3.110(2) 121.9 4_676 yes
C10 H10 O34 0.95 2.52 3.114(2) 120.7 2_655 yes
C6 H6A O12 0.99 2.51 3.435(2) 156.2 4_576 yes
C15 H15 O12 0.95 2.45 3.388(2) 170.9 3_675 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_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 O3 C19 O4 -6.0(2) . . . . ?
Zn1 O3 C19 C20 174.32(11) . . . . ?
Zn1 O1 C12 O2 -10.7(2) . . . . ?
Zn1 O1 C12 C13 169.72(12) . . . . ?
Zn1 N1 C1 C2 179.81(13) . . . . ?
Zn1 N1 C5 C4 -179.63(14) . . . . ?
Zn1 N2 C10 C11 -172.37(14) 4_676 . . . ?
Zn1 N2 C9 C8 170.87(14) 4_676 . . . ?
S1 C3 C2 C1 179.76(13) . . . . ?
S1 C3 C4 C5 -179.53(14) . . . . ?
S2 C7 C11 C10 178.50(14) . . . . ?
S2 C7 C8 C9 -179.40(14) . . . . ?
O3 C19 C20 C21 175.25(16) . . . . ?
O3 C19 C20 C25 -7.3(2) . . . . ?
O4 C19 C20 C21 -4.4(3) . . . . ?
O4 C19 C20 C25 173.07(16) . . . . ?
O2 C12 C13 C14 3.3(3) . . . . ?
O2 C12 C13 C18 -176.56(17) . . . . ?
O1 C12 C13 C14 -177.15(16) . . . . ?
O1 C12 C13 C18 3.0(3) . . . . ?
O12 C14 C15 C16 -178.70(17) . . . . ?
N1 C1 C2 C3 -0.3(3) . . . . ?
O34 C21 C22 C23 178.70(19) . . . . ?
C3 S1 C6 S2 175.65(8) . . . . ?
C3 C4 C5 N1 -0.1(3) . . . . ?
C1 N1 C5 C4 0.3(3) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C4 C3 C2 C1 0.5(3) . . . . ?
C12 C13 C14 O12 -0.5(3) . . . . ?
C12 C13 C14 C15 -179.97(16) . . . . ?
C12 C13 C18 C17 178.65(18) . . . . ?
C19 C20 C21 O34 -1.2(3) . . . . ?
C19 C20 C21 C22 178.39(16) . . . . ?
C19 C20 C25 C24 -177.80(17) . . . . ?
C7 S2 C6 S1 -179.87(8) . . . . ?
C7 C11 C10 N2 0.7(3) . . . . ?
C7 C8 C9 N2 0.9(3) . . . . ?
C5 N1 C1 C2 -0.1(3) . . . . ?
C11 C7 C8 C9 -0.6(3) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C13 C18 C17 C16 1.8(3) . . . . ?
C8 C7 C11 C10 -0.2(3) . . . . ?
C10 N2 C9 C8 -0.4(3) . . . . ?
C9 N2 C10 C11 -0.4(3) . . . . ?
C6 S1 C3 C2 178.10(13) . . . . ?
C6 S1 C3 C4 -2.65(17) . . . . ?
C6 S2 C7 C11 5.95(17) . . . . ?
C6 S2 C7 C8 -175.34(14) . . . . ?
C14 C13 C18 C17 -1.2(3) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C20 C21 C22 C23 -0.9(3) . . . . ?
C20 C25 C24 C23 -0.3(3) . . . . ?
C21 C20 C25 C24 -0.3(3) . . . . ?
C18 C13 C14 O12 179.37(17) . . . . ?
C18 C13 C14 C15 -0.1(3) . . . . ?
C25 C20 C21 O34 -178.73(17) . . . . ?
C25 C20 C21 C22 0.8(3) . . . . ?
C25 C24 C23 C22 0.2(3) . . . . ?
C15 C16 C17 C18 -1.1(3) . . . . ?
C24 C23 C22 C21 0.3(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_32068402
_database_code_depnum_ccdc_archive 'CCDC 2487463'
loop_
_audit_author_name
_audit_author_address
'Berta Covelo'
;Universidade de Vigo
Spain
;
_audit_update_record             
;
2025-09-11 deposited with the CCDC.	2025-10-31 downloaded from the CCDC.
;
_audit_creation_date             2024-02-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H38 Cu2 N4 O11 S4, 3[CH3CN], 2[H2O]'
_chemical_formula_sum            'C43 H51 Cu2 N7 O13 S4'
_chemical_formula_weight         1129.22
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3233(9)
_cell_length_b                   13.6855(12)
_cell_length_c                   18.7340(17)
_cell_angle_alpha                92.024(4)
_cell_angle_beta                 101.552(3)
_cell_angle_gamma                97.723(3)
_cell_volume                     2564.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9483
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.726
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_correction_T_min  0.0613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1100 before and 0.0608 after correction.
The Ratio of minimum to maximum transmission is 0.6372.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.109
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            100153
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.346
_diffrn_reflns_theta_min         2.107
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11704
_reflns_number_total             12750
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.606
_refine_diff_density_min         -1.493
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.0020(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         12750
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0691P)²+6.9630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1653
_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:
 O5(H5A,H5B)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C19(H19), C21(H21), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C28(H28)
2.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C37(H37A,H37B,
 H37C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
C1 C 0.5035(4) 0.6898(4) 0.6162(2) 0.0498(11) Uani 1 1 d . . . . .
H1 H 0.449978 0.707854 0.572647 0.060 Uiso 1 1 calc R U . . .
C2 C 0.4799(4) 0.7224(3) 0.68205(19) 0.0383(8) Uani 1 1 d . . . . .
H2 H 0.410234 0.760767 0.683603 0.046 Uiso 1 1 calc R U . . .
C3 C 0.5600(3) 0.6984(3) 0.74684(17) 0.0293(6) Uani 1 1 d . . . . .
C4 C 0.6609(3) 0.6421(3) 0.74145(17) 0.0301(6) Uani 1 1 d . . . . .
H4 H 0.718811 0.625574 0.784008 0.036 Uiso 1 1 calc R U . . .
C5 C 0.6748(3) 0.6108(3) 0.67285(18) 0.0395(8) Uani 1 1 d . . . . .
H5 H 0.742234 0.570999 0.669584 0.047 Uiso 1 1 calc R U . . .
C6 C 0.6273(3) 0.6725(2) 0.89496(16) 0.0246(5) Uani 1 1 d . . . . .
H6A H 0.628744 0.699670 0.944836 0.029 Uiso 1 1 calc R U . . .
H6B H 0.720523 0.681598 0.887789 0.029 Uiso 1 1 calc R U . . .
C7 C 0.4159(3) 0.5363(2) 0.91886(15) 0.0236(5) Uani 1 1 d . . . . .
C8 C 0.3775(3) 0.6139(2) 0.95573(16) 0.0243(5) Uani 1 1 d . . . . .
H8 H 0.432560 0.676296 0.965154 0.029 Uiso 1 1 calc R U . . .
C9 C 0.2572(3) 0.5981(2) 0.97837(16) 0.0237(5) Uani 1 1 d . . . . .
H9 H 0.232691 0.650876 1.004658 0.028 Uiso 1 1 calc R U . . .
C10 C 0.3303(3) 0.4456(2) 0.90616(16) 0.0249(5) Uani 1 1 d . . . . .
H10 H 0.354249 0.390580 0.882048 0.030 Uiso 1 1 calc R U . . .
C11 C 0.2101(3) 0.4380(2) 0.92954(17) 0.0260(6) Uani 1 1 d . . . . .
H11 H 0.151415 0.377201 0.919718 0.031 Uiso 1 1 calc R U . . .
C12 C 0.6524(4) 0.5454(4) 0.3631(2) 0.0514(11) Uani 1 1 d . . . . .
H12 H 0.576082 0.578517 0.354785 0.062 Uiso 1 1 calc R U . . .
C13 C 0.6986(4) 0.5132(4) 0.3033(2) 0.0465(10) Uani 1 1 d . . . . .
H13 H 0.655669 0.525365 0.255373 0.056 Uiso 1 1 calc R U . . .
C14 C 0.8096(4) 0.4624(3) 0.31422(19) 0.0393(8) Uani 1 1 d . . . . .
C15 C 0.8675(4) 0.4459(4) 0.3858(2) 0.0506(11) Uani 1 1 d . . . . .
H15 H 0.941715 0.410705 0.395816 0.061 Uiso 1 1 calc R U . . .
C16 C 0.8148(4) 0.4818(4) 0.4418(2) 0.0607(14) Uani 1 1 d . . . . .
H16 H 0.854870 0.470200 0.490390 0.073 Uiso 1 1 calc R U . . .
C17 C 0.9739(4) 0.3390(3) 0.26740(19) 0.0386(8) Uani 1 1 d . . . . .
H17A H 1.042856 0.370394 0.309426 0.046 Uiso 1 1 calc R U . . .
H17B H 1.020493 0.323592 0.227959 0.046 Uiso 1 1 calc R U . . .
C18 C 0.7925(3) 0.1688(2) 0.21368(17) 0.0290(6) Uani 1 1 d . . . . .
C19 C 0.7941(3) 0.2016(2) 0.14432(17) 0.0269(6) Uani 1 1 d . . . . .
H19 H 0.853059 0.258667 0.137943 0.032 Uiso 1 1 calc R U . . .
C20 C 0.2653(3) 0.0170(2) 0.06040(16) 0.0253(6) Uani 1 1 d . . . . .
C21 C 0.7077(3) 0.1493(2) 0.08459(17) 0.0262(6) Uani 1 1 d . . . . .
H21 H 0.709681 0.171740 0.037354 0.031 Uiso 1 1 calc R U . . .
C22 C 0.6183(3) 0.0384(2) 0.15793(18) 0.0296(6) Uani 1 1 d . . . . .
H22 H 0.556194 -0.017440 0.163069 0.036 Uiso 1 1 calc R U . . .
C23 C 0.7018(3) 0.0858(3) 0.21972(17) 0.0314(6) Uani 1 1 d . . . . .
H23 H 0.697544 0.062003 0.266333 0.038 Uiso 1 1 calc R U . . .
C24 C 0.1692(3) -0.0272(2) 0.10599(17) 0.0285(6) Uani 1 1 d . . . . .
C25 C 0.2025(4) -0.1038(3) 0.1501(2) 0.0364(7) Uani 1 1 d . . . . .
H25 H 0.287523 -0.124668 0.153462 0.044 Uiso 1 1 calc R U . . .
C26 C 0.1135(4) -0.1504(3) 0.1894(2) 0.0463(9) Uani 1 1 d . . . . .
H26 H 0.138837 -0.201444 0.220046 0.056 Uiso 1 1 calc R U . . .
C27 C -0.0114(4) -0.1226(3) 0.1840(2) 0.0444(9) Uani 1 1 d . . . . .
H27 H -0.073285 -0.155599 0.209564 0.053 Uiso 1 1 calc R U . . .
C28 C -0.0464(4) -0.0458(3) 0.1407(2) 0.0367(7) Uani 1 1 d . . . . .
H28 H -0.131921 -0.025693 0.137200 0.044 Uiso 1 1 calc R U . . .
C29 C 0.0428(3) 0.0011(2) 0.10285(18) 0.0286(6) Uani 1 1 d . . . . .
C30 C 0.0514(3) 0.1687(2) 0.07939(18) 0.0272(6) Uani 1 1 d . . . . .
C31 C 0.0201(3) 0.2350(2) 0.01808(19) 0.0313(6) Uani 1 1 d . . . . .
H31A H 0.076136 0.225570 -0.017371 0.047 Uiso 1 1 calc R U . . .
H31B H 0.037961 0.303962 0.037502 0.047 Uiso 1 1 calc R U . . .
H31C H -0.074285 0.218603 -0.005942 0.047 Uiso 1 1 calc R U . . .
C32 C 0.8213(7) 0.7449(6) 0.5287(3) 0.0829(19) Uani 1 1 d . . . . .
C33 C 0.8881(15) 0.8569(8) 0.5259(6) 0.169(5) Uani 1 1 d . . . . .
H33A H 0.921434 0.886360 0.575696 0.253 Uiso 1 1 calc R U . . .
H33B H 0.821255 0.894555 0.499716 0.253 Uiso 1 1 calc R U . . .
H33C H 0.962491 0.858205 0.500432 0.253 Uiso 1 1 calc R U . . .
C34 C 0.6706(5) 0.3973(5) 0.5794(3) 0.0696(16) Uani 1 1 d . . . . .
C35 C 0.6211(8) 0.2926(6) 0.5995(4) 0.100(2) Uani 1 1 d . . . . .
H35A H 0.614017 0.294499 0.650915 0.150 Uiso 1 1 calc R U . . .
H35B H 0.684599 0.248144 0.591726 0.150 Uiso 1 1 calc R U . . .
H35C H 0.533289 0.268632 0.568683 0.150 Uiso 1 1 calc R U . . .
C36 C -0.1335(3) 0.4630(2) 0.86437(17) 0.0270(6) Uani 1 1 d . . . . .
C37 C -0.2124(4) 0.4068(3) 0.7945(2) 0.0404(8) Uani 1 1 d . . . . .
H37A H -0.159310 0.413288 0.756533 0.061 Uiso 1 1 calc R U . . .
H37B H -0.295737 0.434004 0.778367 0.061 Uiso 1 1 calc R U . . .
H37C H -0.232970 0.336854 0.803381 0.061 Uiso 1 1 calc R U . . .
Cu1 Cu 0.64208(5) 0.58317(6) 0.51732(3) 0.0616(2) Uani 1 1 d . . . . .
Cu2 Cu 0.000000 0.500000 1.000000 0.02150(12) Uani 1 2 d S . P . .
Cu3 Cu 0.500000 0.000000 0.000000 0.02640(13) Uani 1 2 d S . P . .
N1 N 0.5985(3) 0.6335(3) 0.61047(16) 0.0468(8) Uani 1 1 d . . . . .
N2 N 0.1732(2) 0.51300(18) 0.96554(13) 0.0235(5) Uani 1 1 d . . . . .
N3 N 0.7095(3) 0.5324(4) 0.43150(18) 0.0582(11) Uani 1 1 d . . . . .
N4 N 0.6215(2) 0.06857(19) 0.09037(14) 0.0254(5) Uani 1 1 d . . . . .
O1 O 0.6958(4) 0.7217(4) 0.49406(18) 0.0787(13) Uani 1 1 d . . . . .
O2 O 0.8821(4) 0.6906(4) 0.5629(2) 0.0864(14) Uani 1 1 d . . . . .
O3 O 0.5827(4) 0.4387(4) 0.54351(17) 0.0737(12) Uani 1 1 d . . . . .
O4 O 0.7870(4) 0.4324(4) 0.6037(2) 0.0782(12) Uani 1 1 d . . . . .
O5 O 0.4414(2) 0.17193(19) -0.03383(14) 0.0336(5) Uani 1 1 d G . . . .
H5A H 0.366121 0.150239 -0.021693 0.050 Uiso 1 1 d G U . . .
H5B H 0.418572 0.189501 -0.078233 0.050 Uiso 1 1 d G U . . .
O6 O 0.3600(2) -0.03248(17) 0.05606(12) 0.0294(5) Uani 1 1 d . . . . .
O7 O 0.2486(2) 0.09626(17) 0.03116(13) 0.0317(5) Uani 1 1 d . . . . .
O8 O -0.0012(2) 0.07305(16) 0.05727(12) 0.0275(4) Uani 1 1 d . . . . .
O9 O 0.1119(2) 0.19440(16) 0.14064(13) 0.0304(5) Uani 1 1 d . . . . .
O10 O -0.0848(2) 0.40975(16) 0.91536(12) 0.0253(4) Uani 1 1 d . . . . .
O11 O -0.1195(2) 0.55425(16) 0.87021(12) 0.0294(4) Uani 1 1 d . . . . .
S1 S 0.86590(9) 0.42762(7) 0.23615(5) 0.0372(2) Uani 1 1 d . . . . .
S2 S 0.89652(9) 0.22381(8) 0.29478(5) 0.0379(2) Uani 1 1 d . . . . .
S3 S 0.53039(7) 0.74299(6) 0.83002(4) 0.02691(16) Uani 1 1 d . . . . .
S4 S 0.56682(7) 0.54140(5) 0.88890(4) 0.02459(15) Uani 1 1 d . . . . .


_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
C1 H1 0.9500 . ?
C1 C2 1.375(5) . ?
C1 N1 1.344(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.401(4) . ?
C3 C4 1.393(4) . ?
C3 S3 1.751(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(4) . ?
C5 H5 0.9500 . ?
C5 N1 1.343(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 S3 1.808(3) . ?
C6 S4 1.810(3) . ?
C7 C8 1.391(4) . ?
C7 C10 1.406(4) . ?
C7 S4 1.752(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(4) . ?
C9 H9 0.9500 . ?
C9 N2 1.338(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(4) . ?
C11 H11 0.9500 . ?
C11 N2 1.347(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(5) . ?
C12 N3 1.328(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.403(5) . ?
C14 C15 1.394(5) . ?
C14 S1 1.752(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(5) . ?
C16 H16 0.9500 . ?
C16 N3 1.352(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 S1 1.791(4) . ?
C17 S2 1.808(4) . ?
C18 C19 1.393(4) . ?
C18 C23 1.394(5) . ?
C18 S2 1.754(3) . ?
C19 H19 0.9500 . ?
C19 C21 1.390(4) . ?
C20 C24 1.515(4) . ?
C20 O6 1.276(3) . ?
C20 O7 1.249(4) . ?
C21 H21 0.9500 . ?
C21 N4 1.345(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(5) . ?
C22 N4 1.350(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(5) . ?
C24 C29 1.401(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(5) . ?
C29 O8 1.389(4) . ?
C30 C31 1.500(4) . ?
C30 O8 1.364(4) . ?
C30 O9 1.207(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.601(12) . ?
C32 O1 1.319(8) . ?
C32 O2 1.163(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.540(10) . ?
C34 O3 1.232(6) . ?
C34 O4 1.222(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.517(4) . ?
C36 O10 1.285(4) . ?
C36 O11 1.236(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
Cu1 N1 2.008(3) . ?
Cu1 N3 2.013(3) . ?
Cu1 O1 1.991(5) . ?
Cu1 O2 2.667(5) . ?
Cu1 O3 2.346(4) 2_666 ?
Cu1 O3 2.095(5) . ?
Cu2 N2 2.007(2) . ?
Cu2 N2 2.007(2) 2_567 ?
Cu2 O10 1.955(2) 2_567 ?
Cu2 O10 1.955(2) . ?
Cu2 O11 2.675(2) . ?
Cu3 N4 2.010(3) 2_655 ?
Cu3 N4 2.010(3) . ?
Cu3 O5 2.577(3) . ?
Cu3 O6 1.964(2) . ?
Cu3 O6 1.964(2) 2_655 ?
O5 H5A 0.8700 . ?
O5 H5B 0.8695 . ?

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
C2 C1 H1 118.4 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(3) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(3) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 S3 118.3(2) . . ?
C4 C3 C2 118.1(3) . . ?
C4 C3 S3 123.6(2) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 118.1 . . ?
N1 C5 C4 123.8(3) . . ?
N1 C5 H5 118.1 . . ?
H6A C6 H6B 107.5 . . ?
S3 C6 H6A 108.5 . . ?
S3 C6 H6B 108.5 . . ?
S3 C6 S4 114.87(15) . . ?
S4 C6 H6A 108.5 . . ?
S4 C6 H6B 108.5 . . ?
C8 C7 C10 118.4(3) . . ?
C8 C7 S4 124.8(2) . . ?
C10 C7 S4 116.8(2) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 C7 118.4(3) . . ?
C9 C8 H8 120.8 . . ?
C8 C9 H9 118.0 . . ?
N2 C9 C8 124.1(3) . . ?
N2 C9 H9 118.0 . . ?
C7 C10 H10 120.6 . . ?
C11 C10 C7 118.7(3) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 118.5 . . ?
N2 C11 C10 122.9(3) . . ?
N2 C11 H11 118.5 . . ?
C13 C12 H12 118.4 . . ?
N3 C12 H12 118.4 . . ?
N3 C12 C13 123.3(4) . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.3(4) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 S1 116.7(3) . . ?
C15 C14 C13 117.7(3) . . ?
C15 C14 S1 125.6(3) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.6(4) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 118.1 . . ?
N3 C16 C15 123.8(4) . . ?
N3 C16 H16 118.1 . . ?
H17A C17 H17B 107.3 . . ?
S1 C17 H17A 108.1 . . ?
S1 C17 H17B 108.1 . . ?
S1 C17 S2 116.8(2) . . ?
S2 C17 H17A 108.1 . . ?
S2 C17 H17B 108.1 . . ?
C19 C18 C23 118.0(3) . . ?
C19 C18 S2 124.9(3) . . ?
C23 C18 S2 117.0(2) . . ?
C18 C19 H19 120.6 . . ?
C21 C19 C18 118.7(3) . . ?
C21 C19 H19 120.6 . . ?
O6 C20 C24 114.6(3) . . ?
O7 C20 C24 120.1(3) . . ?
O7 C20 O6 125.4(3) . . ?
C19 C21 H21 118.4 . . ?
N4 C21 C19 123.2(3) . . ?
N4 C21 H21 118.4 . . ?
C23 C22 H22 118.8 . . ?
N4 C22 H22 118.8 . . ?
N4 C22 C23 122.4(3) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 C18 119.9(3) . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C20 119.6(3) . . ?
C25 C24 C29 117.4(3) . . ?
C29 C24 C20 122.9(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.3(3) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(3) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C24 121.6(3) . . ?
C28 C29 O8 117.1(3) . . ?
O8 C29 C24 121.2(3) . . ?
O8 C30 C31 110.5(3) . . ?
O9 C30 C31 126.1(3) . . ?
O9 C30 O8 123.3(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C32 C33 116.4(8) . . ?
O2 C32 C33 119.5(8) . . ?
O2 C32 O1 124.0(8) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O3 C34 C35 114.3(6) . . ?
O4 C34 C35 118.4(5) . . ?
O4 C34 O3 127.2(7) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O10 C36 C37 115.8(3) . . ?
O11 C36 C37 120.5(3) . . ?
O11 C36 O10 123.7(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N1 Cu1 N3 172.65(13) . . ?
N1 Cu1 O2 86.28(14) . . ?
N1 Cu1 O3 88.98(15) . . ?
N1 Cu1 O3 92.45(12) . 2_666 ?
N3 Cu1 O2 87.78(15) . . ?
N3 Cu1 O3 91.10(17) . . ?
N3 Cu1 O3 94.81(12) . 2_666 ?
O1 Cu1 N1 89.71(16) . . ?
O1 Cu1 N3 90.27(18) . . ?
O1 Cu1 O2 53.80(17) . . ?
O1 Cu1 O3 99.23(17) . 2_666 ?
O1 Cu1 O3 178.58(13) . . ?
O3 Cu1 O2 152.97(17) 2_666 . ?
O3 Cu1 O2 126.62(15) . . ?
O3 Cu1 O3 80.30(15) . 2_666 ?
N2 Cu2 N2 180.0 . 2_567 ?
N2 Cu2 O11 90.97(9) 2_567 . ?
N2 Cu2 O11 89.03(9) . . ?
O10 Cu2 N2 89.88(9) . 2_567 ?
O10 Cu2 N2 90.12(9) 2_567 2_567 ?
O10 Cu2 N2 89.88(9) 2_567 . ?
O10 Cu2 N2 90.12(9) . . ?
O10 Cu2 O10 180.0 2_567 . ?
O10 Cu2 O11 125.26(8) 2_567 . ?
O10 Cu2 O11 54.74(8) . . ?
N4 Cu3 N4 180.00(10) . 2_655 ?
N4 Cu3 O5 93.32(9) 2_655 . ?
N4 Cu3 O5 86.68(9) . . ?
O6 Cu3 N4 89.66(10) . . ?
O6 Cu3 N4 90.34(10) . 2_655 ?
O6 Cu3 N4 89.66(10) 2_655 2_655 ?
O6 Cu3 N4 90.34(10) 2_655 . ?
O6 Cu3 O5 96.46(8) . . ?
O6 Cu3 O5 83.54(8) 2_655 . ?
O6 Cu3 O6 180.00(19) 2_655 . ?
C1 N1 Cu1 126.3(3) . . ?
C5 N1 C1 117.2(3) . . ?
C5 N1 Cu1 116.4(2) . . ?
C9 N2 C11 117.5(2) . . ?
C9 N2 Cu2 120.25(19) . . ?
C11 N2 Cu2 122.3(2) . . ?
C12 N3 C16 117.2(3) . . ?
C12 N3 Cu1 122.2(3) . . ?
C16 N3 Cu1 120.6(3) . . ?
C21 N4 C22 117.8(3) . . ?
C21 N4 Cu3 119.6(2) . . ?
C22 N4 Cu3 122.6(2) . . ?
C32 O1 Cu1 105.1(4) . . ?
C32 O2 Cu1 77.0(4) . . ?
C34 O3 Cu1 116.2(5) . . ?
C34 O3 Cu1 144.0(5) . 2_666 ?
Cu1 O3 Cu1 99.70(15) . 2_666 ?
Cu3 O5 H5A 83.7 . . ?
Cu3 O5 H5B 124.6 . . ?
H5A O5 H5B 104.7 . . ?
C20 O6 Cu3 126.1(2) . . ?
C30 O8 C29 116.7(3) . . ?
C36 O10 Cu2 106.89(19) . . ?
C36 O11 Cu2 74.62(18) . . ?
C14 S1 C17 103.65(18) . . ?
C18 S2 C17 103.76(16) . . ?
C3 S3 C6 102.20(14) . . ?
C7 S4 C6 103.20(14) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4 O11 0.95 2.41 3.339(4) 165.3 1_655 yes
C4 H4 S4 0.95 2.93 3.385(3) 111.0 . yes
C5 H5 O4 0.95 2.37 3.181(5) 142.7 . yes
C6 H6A O5 0.99 2.65 3.544(4) 150.6 2_666 yes
C6 H6B O9 0.99 2.41 3.240(4) 141.2 2_666 yes
C6 H6B O11 0.99 2.61 3.351(4) 131.5 1_655 yes
C8 H8 O5 0.95 2.47 3.370(4) 159.2 2_666 yes
C9 H9 O10 0.95 2.43 2.919(3) 111.5 2_567 yes
C15 H15 O2 0.95 2.45 3.396(6) 171.1 2_766 yes
C16 H16 O4 0.95 2.42 3.191(6) 138.5 . yes
C17 H17A O2 0.99 2.57 3.293(6) 130.0 2_766 yes
C19 H19 S1 0.95 2.88 3.402(3) 116.1 . yes
C21 H21 O6 0.95 2.47 2.942(4) 110.5 2_655 yes
C31 H31B O11 0.98 2.49 3.417(4) 157.4 2_566 yes
C35 H35C O1 0.98 2.44 3.365(8) 156.3 2_666 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.1(6) . . . . ?
C1 C2 C3 S3 178.7(3) . . . . ?
C2 C1 N1 C5 -1.5(7) . . . . ?
C2 C1 N1 Cu1 -179.4(4) . . . . ?
C2 C3 C4 C5 -1.6(5) . . . . ?
C2 C3 S3 C6 167.7(3) . . . . ?
C3 C4 C5 N1 1.7(6) . . . . ?
C4 C3 S3 C6 -13.8(3) . . . . ?
C4 C5 N1 C1 -0.1(7) . . . . ?
C4 C5 N1 Cu1 178.0(3) . . . . ?
C7 C8 C9 N2 -1.6(5) . . . . ?
C7 C10 C11 N2 -1.7(5) . . . . ?
C8 C7 C10 C11 1.3(4) . . . . ?
C8 C7 S4 C6 -14.9(3) . . . . ?
C8 C9 N2 C11 1.3(4) . . . . ?
C8 C9 N2 Cu2 -179.1(2) . . . . ?
C10 C7 C8 C9 0.2(4) . . . . ?
C10 C7 S4 C6 167.0(2) . . . . ?
C10 C11 N2 C9 0.4(4) . . . . ?
C10 C11 N2 Cu2 -179.2(2) . . . . ?
C12 C13 C14 C15 0.6(7) . . . . ?
C12 C13 C14 S1 -177.9(4) . . . . ?
C13 C12 N3 C16 -2.5(8) . . . . ?
C13 C12 N3 Cu1 178.5(4) . . . . ?
C13 C14 C15 C16 -1.2(7) . . . . ?
C13 C14 S1 C17 -165.1(3) . . . . ?
C14 C15 C16 N3 0.0(9) . . . . ?
C15 C14 S1 C17 16.5(4) . . . . ?
C15 C16 N3 C12 1.9(9) . . . . ?
C15 C16 N3 Cu1 -179.2(4) . . . . ?
C18 C19 C21 N4 0.5(4) . . . . ?
C19 C18 C23 C22 0.7(4) . . . . ?
C19 C18 S2 C17 10.6(3) . . . . ?
C19 C21 N4 C22 1.0(4) . . . . ?
C19 C21 N4 Cu3 179.3(2) . . . . ?
C20 C24 C25 C26 -176.1(3) . . . . ?
C20 C24 C29 C28 174.9(3) . . . . ?
C20 C24 C29 O8 -0.5(5) . . . . ?
C23 C18 C19 C21 -1.3(4) . . . . ?
C23 C18 S2 C17 -169.4(2) . . . . ?
C23 C22 N4 C21 -1.7(4) . . . . ?
C23 C22 N4 Cu3 -179.9(2) . . . . ?
C24 C20 O6 Cu3 178.33(19) . . . . ?
C24 C25 C26 C27 1.4(7) . . . . ?
C24 C29 O8 C30 -75.9(4) . . . . ?
C25 C24 C29 C28 -1.2(5) . . . . ?
C25 C24 C29 O8 -176.5(3) . . . . ?
C25 C26 C27 C28 -1.9(7) . . . . ?
C26 C27 C28 C29 0.8(6) . . . . ?
C27 C28 C29 C24 0.7(6) . . . . ?
C27 C28 C29 O8 176.2(3) . . . . ?
C28 C29 O8 C30 108.6(3) . . . . ?
C29 C24 C25 C26 0.1(5) . . . . ?
C31 C30 O8 C29 166.9(2) . . . . ?
C33 C32 O1 Cu1 -174.6(5) . . . . ?
C33 C32 O2 Cu1 175.0(6) . . . . ?
C35 C34 O3 Cu1 -6.4(8) . . . 2_666 ?
C35 C34 O3 Cu1 178.0(4) . . . . ?
C37 C36 O10 Cu2 -176.2(2) . . . . ?
C37 C36 O11 Cu2 177.2(3) . . . . ?
N1 C1 C2 C3 1.5(7) . . . . ?
N3 C12 C13 C14 1.3(8) . . . . ?
N4 C22 C23 C18 0.9(5) . . . . ?
O1 C32 O2 Cu1 -1.4(5) . . . . ?
O2 C32 O1 Cu1 1.9(7) . . . . ?
O4 C34 O3 Cu1 178.6(3) . . . 2_666 ?
O4 C34 O3 Cu1 3.0(6) . . . . ?
O6 C20 C24 C25 12.3(4) . . . . ?
O6 C20 C24 C29 -163.6(3) . . . . ?
O7 C20 C24 C25 -167.2(3) . . . . ?
O7 C20 C24 C29 16.9(5) . . . . ?
O7 C20 O6 Cu3 -2.2(4) . . . . ?
O9 C30 O8 C29 -14.4(4) . . . . ?
O10 C36 O11 Cu2 -2.4(3) . . . . ?
O11 C36 O10 Cu2 3.4(3) . . . . ?
S1 C14 C15 C16 177.1(4) . . . . ?
S1 C17 S2 C18 64.9(2) . . . . ?
S2 C17 S1 C14 66.5(2) . . . . ?
S2 C18 C19 C21 178.6(2) . . . . ?
S2 C18 C23 C22 -179.2(2) . . . . ?
S3 C3 C4 C5 179.9(3) . . . . ?
S3 C6 S4 C7 -68.72(18) . . . . ?
S4 C6 S3 C3 -67.07(19) . . . . ?
S4 C7 C8 C9 -177.8(2) . . . . ?
S4 C7 C10 C11 179.5(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 172 electrons were 
found in a volume of 755Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[CH3CN], 2[H2O] per Asymmetric Unit 
which account for 172 electrons 
per unit cell.
;
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 -0.127 0.000 0.500 755.0 171.8 '6 CH3CN,4 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
