# Supplementary Information (SI) for RSC Advances.
# 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 
# this file and to allow appropriate attribution of the data. 
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data_LU13
_database_code_depnum_ccdc_archive 'CCDC 2469011'
loop_
_audit_author_name
_audit_author_address
'Guilherme P. Guedes'
;Universidade Federal Fluminense
Brazil
;
_audit_update_record             
;
2025-07-01 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_audit_creation_date             2023-11-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H14 Co N4 O6 S, 2(C2 H6 O S)'
_chemical_formula_sum            'C24 H26 Co N4 O8 S3'
_chemical_formula_weight         653.58
_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'
Co Co 0.3494 0.9721 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   16.7517(7)
_cell_length_b                   10.2858(4)
_cell_length_c                   34.5008(16)
_cell_angle_alpha                90
_cell_angle_beta                 100.862(2)
_cell_angle_gamma                90
_cell_volume                     5838.1(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.891
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0830 before and 0.0646 after correction.
The Ratio of minimum to maximum transmission is 0.8957.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2696
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0450
1.00 0.00 0.00 0.0070
0.00 4.00 -3.00 0.0550
-2.00 -3.00 2.00 0.0620
2.00 -1.00 1.00 0.0340
0.00 0.00 -1.00 0.0180
0.00 0.00 1.00 0.0150

_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.036
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            40716
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.335
_diffrn_ambient_temperature      293(2)
_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'
_diffrn_measurement_method       'φ and ω scans'
_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                4094
_reflns_number_total             5156
_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_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         1.485
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5156
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0872
_refine_ls_restrained_S_all      1.148
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²+69.4500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1826
_refine_ls_wR_factor_ref         0.1938
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1B-C2B
 1.7 with sigma of 0.02
 C1B-C2B
 2.6 with sigma of 0.04
 C1A-O1A
 2.5 with sigma of 0.04
 O1B-C1B
 2.6 with sigma of 0.04
 S1A-O1A \\sim S1B-O1B \\sim S1C-O1C
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1A) = Uanis(C2A) = Uanis(C1B) = Uanis(C2B) = Uanis(C1C) = Uanis(C2C) =
Uanis(S1A) = Uanis(S1B) = Uanis(S1C) = Uanis(O1A) = Uanis(O1B) = Uanis(O1C)
Uanis(C1D) = Uanis(C1E) = Uanis(C2D) = Uanis(C2E) = Uanis(S2A) = Uanis(S2B) =
Uanis(O2A) = Uanis(O2B)
4. Others
 1*[Sof(S1A)+Sof(C2A)+Sof(H2AA)+Sof(H2AB)+Sof(H2AC)+Sof(C1A)+Sof(H1AA)+
 Sof(H1AB)+Sof(H1AC)+Sof(O1A)]+1*[Sof(S1B)+Sof(O1B)+Sof(C1B)+Sof(H1BA)+
 Sof(H1BB)+Sof(H1BC)+Sof(C2B)+Sof(H2BA)+Sof(H2BB)+Sof(H2BC)]+1*[Sof(S1C)+
 Sof(O1C)+Sof(C1C)+Sof(H1CA)+Sof(H1CB)+Sof(H1CC)+Sof(C2C)+Sof(H2CA)+Sof(H2CB)+
 Sof(H2CC)]=1 with esd of 0.0001
 Sof(S1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=Sof(O1A)=FVAR(1)
 Sof(S1B)=Sof(O1B)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C2B)=Sof(H2BA)=
 Sof(H2BB)=Sof(H2BC)=FVAR(2)
 Sof(S1C)=Sof(O1C)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=Sof(C2C)=Sof(H2CA)=
 Sof(H2CB)=Sof(H2CC)=FVAR(3)
 Sof(S2B)=Sof(O2B)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(H1EC)=Sof(C2E)=Sof(H2EA)=
 Sof(H2EB)=Sof(H2EC)=1-FVAR(4)
 Sof(S2A)=Sof(O2A)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=Sof(C2D)=Sof(H2DA)=
 Sof(H2DB)=Sof(H2DC)=FVAR(4)
5.a Me refined with riding coordinates:
 C2A(H2AA,H2AB,H2AC), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C2B(H2BA,H2BB,
 H2BC), C1C(H1CA,H1CB,H1CC), C2C(H2CA,H2CB,H2CC), C1D(H1DA,H1DB,H1DC), C2D(H2DA,
 H2DB,H2DC), C1E(H1EA,H1EB,H1EC), C2E(H2EA,H2EB,H2EC)
5.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C6(H6), C18(H18), C8(H8), C17(H17), C11(H11), C14(H14), C19(H19),
 C12(H12), C20(H20), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_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
Co1 Co 0.65150(5) 0.86734(8) 0.39256(2) 0.0272(2) Uani 1 1 d . . . . .
S1 S 0.58723(13) 0.36997(17) 0.50564(5) 0.0478(5) Uani 1 1 d . . . . .
O1 O 0.6577(2) 0.7326(4) 0.34303(11) 0.0327(10) Uani 1 1 d . . . . .
O2 O 0.5405(2) 0.8932(4) 0.35658(11) 0.0332(10) Uani 1 1 d . . . . .
O6 O 0.7057(3) 0.9944(4) 0.35346(12) 0.0357(10) Uani 1 1 d . . . . .
O5 O 0.7735(2) 0.8461(4) 0.41377(11) 0.0345(10) Uani 1 1 d . . . . .
O3 O 0.4779(3) 0.8736(5) 0.29358(12) 0.0442(12) Uani 1 1 d . . . . .
O4 O 0.8938(3) 0.8618(6) 0.39465(15) 0.0673(17) Uani 1 1 d . . . . .
N1 N 0.6106(3) 0.7476(5) 0.27667(14) 0.0290(12) Uani 1 1 d . . . . .
N2 N 0.8228(3) 0.9921(6) 0.32853(14) 0.0334(12) Uani 1 1 d . . . . .
N4 N 0.6335(3) 1.0214(5) 0.43095(14) 0.0319(12) Uani 1 1 d . . . . .
N3 N 0.6198(3) 0.7182(5) 0.42836(13) 0.0317(12) Uani 1 1 d . . . . .
C10 C 0.8210(4) 0.8839(6) 0.39155(17) 0.0343(14) Uani 1 1 d . . . . .
C16 C 0.6035(4) 1.2371(6) 0.47517(18) 0.0356(15) Uani 1 1 d . . . . .
C13 C 0.5675(4) 0.5051(6) 0.43516(19) 0.0400(16) Uani 1 1 d . . . . .
H13 H 0.5378 0.4345 0.4234 0.048 Uiso 1 1 calc R U . . .
C15 C 0.6003(4) 0.5037(6) 0.47486(18) 0.0345(14) Uani 1 1 d . . . . .
C6 C 0.7158(4) 1.0422(7) 0.27154(18) 0.0405(16) Uani 1 1 d . . . . .
H6 H 0.6777 0.9969 0.2826 0.049 Uiso 1 1 calc R U . . .
C18 C 0.5499(4) 1.1347(7) 0.4691(2) 0.0478(17) Uani 1 1 d . . . . .
H18 H 0.5031 1.1361 0.4799 0.057 Uiso 1 1 calc R U . . .
C8 C 0.8515(4) 1.1203(6) 0.27523(16) 0.0302(13) Uani 1 1 d . . . . .
H8 H 0.9050 1.1265 0.2887 0.036 Uiso 1 1 calc R U . . .
C1 C 0.6071(3) 0.7710(5) 0.31449(15) 0.0243(12) Uani 1 1 d . . . . .
C9 C 0.7780(4) 0.9644(6) 0.35554(16) 0.0287(13) Uani 1 1 d . . . . .
C7 C 0.7953(3) 1.0544(6) 0.29179(16) 0.0296(13) Uani 1 1 d . . . . .
C2 C 0.5341(3) 0.8523(6) 0.32137(16) 0.0282(13) Uani 1 1 d . . . . .
C3 C 0.6711(3) 0.6782(6) 0.26187(16) 0.0269(13) Uani 1 1 d . . . . .
C17 C 0.6727(4) 1.2286(7) 0.4588(2) 0.0433(17) Uani 1 1 d . . . . .
H17 H 0.7108 1.2954 0.4624 0.052 Uiso 1 1 calc R U . . .
C11 C 0.5792(4) 0.6122(6) 0.41334(18) 0.0385(15) Uani 1 1 d . . . . .
H11 H 0.5576 0.6111 0.3865 0.046 Uiso 1 1 calc R U . . .
C14 C 0.6410(4) 0.6119(6) 0.49118(18) 0.0402(16) Uani 1 1 d . . . . .
H14 H 0.6629 0.6146 0.5180 0.048 Uiso 1 1 calc R U . . .
C19 C 0.5660(4) 1.0295(7) 0.4468(2) 0.0448(17) Uani 1 1 d . . . . .
H19 H 0.5287 0.9616 0.4426 0.054 Uiso 1 1 calc R U . . .
C12 C 0.6489(4) 0.7168(7) 0.46734(17) 0.0391(16) Uani 1 1 d . . . . .
H12 H 0.6759 0.7903 0.4789 0.047 Uiso 1 1 calc R U . . .
C20 C 0.6847(4) 1.1206(7) 0.43719(19) 0.0419(16) Uani 1 1 d . . . . .
H20 H 0.7314 1.1169 0.4263 0.050 Uiso 1 1 calc R U . . .
C4 C 0.7506(4) 0.6681(7) 0.28201(18) 0.0393(16) Uani 1 1 d . . . . .
H4 H 0.7666 0.7078 0.3065 0.047 Uiso 1 1 calc R U . . .
C5 C 0.8058(4) 0.5982(8) 0.2652(2) 0.050(2) Uani 1 1 d . . . . .
H5 H 0.8588 0.5888 0.2790 0.060 Uiso 1 1 calc R U . . .
S1A S 0.8073(7) 0.3852(16) 0.4022(4) 0.117(2) Uani 0.370(3) 1 d D . P A 1
C2A C 0.795(2) 0.537(4) 0.3961(10) 0.117(2) Uani 0.370(3) 1 d . . P A 1
H2AA H 0.7525 0.5524 0.3737 0.176 Uiso 0.370(3) 1 calc R U P A 1
H2AB H 0.7802 0.5740 0.4192 0.176 Uiso 0.370(3) 1 calc R U P A 1
H2AC H 0.8446 0.5751 0.3916 0.176 Uiso 0.370(3) 1 calc R U P A 1
C1A C 0.846(2) 0.339(4) 0.3641(9) 0.117(2) Uani 0.370(3) 1 d D . P A 1
H1AA H 0.8551 0.2466 0.3656 0.176 Uiso 0.370(3) 1 calc R U P A 1
H1AB H 0.8082 0.3589 0.3403 0.176 Uiso 0.370(3) 1 calc R U P A 1
H1AC H 0.8960 0.3832 0.3643 0.176 Uiso 0.370(3) 1 calc R U P A 1
O1A O 0.8786(13) 0.379(3) 0.4398(6) 0.117(2) Uani 0.370(3) 1 d D . P A 1
S1B S 0.8355(12) 0.405(2) 0.4137(7) 0.117(2) Uani 0.260(3) 1 d D . P B 2
O1B O 0.805(2) 0.321(3) 0.3763(9) 0.117(2) Uani 0.260(3) 1 d D . P B 2
C1B C 0.867(3) 0.547(4) 0.3819(12) 0.117(2) Uani 0.260(3) 1 d D . P B 2
H1BA H 0.8897 0.6172 0.3989 0.176 Uiso 0.260(3) 1 calc R U P B 2
H1BB H 0.9075 0.5162 0.3675 0.176 Uiso 0.260(3) 1 calc R U P B 2
H1BC H 0.8206 0.5772 0.3636 0.176 Uiso 0.260(3) 1 calc R U P B 2
C2B C 0.830(3) 0.529(4) 0.4493(11) 0.117(2) Uani 0.260(3) 1 d D . P B 2
H2BA H 0.8798 0.5289 0.4686 0.176 Uiso 0.260(3) 1 calc R U P B 2
H2BB H 0.8237 0.6119 0.4364 0.176 Uiso 0.260(3) 1 calc R U P B 2
H2BC H 0.7852 0.5126 0.4620 0.176 Uiso 0.260(3) 1 calc R U P B 2
S1C S 0.8699(7) 0.4000(15) 0.4057(4) 0.117(2) Uani 0.370(3) 1 d D . P C 3
O1C O 0.8064(14) 0.368(3) 0.4320(7) 0.117(2) Uani 0.370(3) 1 d D . P C 3
C1C C 0.848(2) 0.495(4) 0.3674(10) 0.117(2) Uani 0.370(3) 1 d . . P C 3
H1CA H 0.8950 0.5025 0.3552 0.176 Uiso 0.370(3) 1 calc R U P C 3
H1CB H 0.8039 0.4581 0.3489 0.176 Uiso 0.370(3) 1 calc R U P C 3
H1CC H 0.8331 0.5788 0.3755 0.176 Uiso 0.370(3) 1 calc R U P C 3
C2C C 0.877(2) 0.258(4) 0.3821(11) 0.117(2) Uani 0.370(3) 1 d . . P C 3
H2CA H 0.9151 0.2666 0.3648 0.176 Uiso 0.370(3) 1 calc R U P C 3
H2CB H 0.8949 0.1909 0.4012 0.176 Uiso 0.370(3) 1 calc R U P C 3
H2CC H 0.8246 0.2351 0.3670 0.176 Uiso 0.370(3) 1 calc R U P C 3
S2A S 0.5625(3) 0.3698(4) 0.33737(13) 0.0705(8) Uani 0.566(4) 1 d . . P D 1
O2A O 0.4904(9) 0.4513(15) 0.3208(4) 0.0705(8) Uani 0.566(4) 1 d . . P D 1
C1D C 0.6279(10) 0.3716(17) 0.3047(5) 0.0705(8) Uani 0.566(4) 1 d . . P D 1
H1DA H 0.6747 0.3195 0.3148 0.106 Uiso 0.566(4) 1 calc R U P D 1
H1DB H 0.6009 0.3369 0.2798 0.106 Uiso 0.566(4) 1 calc R U P D 1
H1DC H 0.6446 0.4593 0.3011 0.106 Uiso 0.566(4) 1 calc R U P D 1
C2D C 0.5475(11) 0.2336(16) 0.3520(5) 0.0705(8) Uani 0.566(4) 1 d . . P D 1
H2DA H 0.5986 0.1921 0.3618 0.106 Uiso 0.566(4) 1 calc R U P D 1
H2DB H 0.5168 0.2396 0.3728 0.106 Uiso 0.566(4) 1 calc R U P D 1
H2DC H 0.5176 0.1835 0.3306 0.106 Uiso 0.566(4) 1 calc R U P D 1
S2B S 0.5191(3) 0.3364(6) 0.31136(17) 0.0705(8) Uani 0.434(4) 1 d . . P D 2
O2B O 0.5002(12) 0.4741(19) 0.3307(5) 0.0705(8) Uani 0.434(4) 1 d . . P D 2
C1E C 0.5947(13) 0.340(2) 0.2894(7) 0.0705(8) Uani 0.434(4) 1 d . . P D 2
H1EA H 0.5954 0.4222 0.2761 0.106 Uiso 0.434(4) 1 calc R U P D 2
H1EB H 0.6441 0.3306 0.3085 0.106 Uiso 0.434(4) 1 calc R U P D 2
H1EC H 0.5901 0.2709 0.2706 0.106 Uiso 0.434(4) 1 calc R U P D 2
C2E C 0.5135(14) 0.211(2) 0.3331(7) 0.0705(8) Uani 0.434(4) 1 d . . P D 2
H2EA H 0.4671 0.2138 0.3457 0.106 Uiso 0.434(4) 1 calc R U P D 2
H2EB H 0.5079 0.1398 0.3148 0.106 Uiso 0.434(4) 1 calc R U P D 2
H2EC H 0.5619 0.1995 0.3527 0.106 Uiso 0.434(4) 1 calc R U P D 2
H1 H 0.575(3) 0.775(5) 0.2629(15) 0.005(14) Uiso 1 1 d . . . . .
H2 H 0.870(3) 0.971(5) 0.3334(15) 0.012(14) Uiso 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
Co1 O1 2.218(4) . ?
Co1 O2 2.049(4) . ?
Co1 O6 2.194(4) . ?
Co1 O5 2.048(4) . ?
Co1 N4 2.123(5) . ?
Co1 N3 2.099(5) . ?
S1 C16 1.776(6) 1_545 ?
S1 C15 1.776(6) . ?
O1 C1 1.236(7) . ?
O2 C2 1.271(7) . ?
O6 C9 1.238(7) . ?
O5 C10 1.266(7) . ?
O3 C2 1.230(7) . ?
O4 C10 1.225(8) . ?
N1 C1 1.339(7) . ?
N1 C3 1.411(7) . ?
N1 H1 0.75(5) . ?
N2 C9 1.333(7) . ?
N2 C7 1.417(7) . ?
N2 H2 0.80(5) . ?
N4 C19 1.350(8) . ?
N4 C20 1.324(8) . ?
N3 C11 1.337(8) . ?
N3 C12 1.341(7) . ?
C10 C9 1.553(8) . ?
C16 S1 1.776(6) 1_565 ?
C16 C18 1.375(9) . ?
C16 C17 1.386(9) . ?
C13 H13 0.9300 . ?
C13 C15 1.376(9) . ?
C13 C11 1.369(9) . ?
C15 C14 1.370(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(8) . ?
C6 C5 1.377(9) 4_655 ?
C18 H18 0.9300 . ?
C18 C19 1.382(10) . ?
C8 H8 0.9300 . ?
C8 C7 1.370(8) . ?
C8 C3 1.398(8) 4_655 ?
C1 C2 1.538(8) . ?
C3 C8 1.398(8) 4_645 ?
C3 C4 1.385(8) . ?
C17 H17 0.9300 . ?
C17 C20 1.373(9) . ?
C11 H11 0.9300 . ?
C14 H14 0.9300 . ?
C14 C12 1.378(9) . ?
C19 H19 0.9300 . ?
C12 H12 0.9300 . ?
C20 H20 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.382(9) . ?
C5 C6 1.377(9) 4_645 ?
C5 H5 0.9300 . ?
S1A C2A 1.58(4) . ?
S1A C1A 1.64(4) . ?
S1A O1A 1.592(19) . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
S1B O1B 1.56(2) . ?
S1B C1B 1.96(4) . ?
S1B C2B 1.781(19) . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
C2B H2BA 0.9600 . ?
C2B H2BB 0.9600 . ?
C2B H2BC 0.9600 . ?
S1C O1C 1.559(18) . ?
S1C C1C 1.62(4) . ?
S1C C2C 1.69(4) . ?
C1C H1CA 0.9600 . ?
C1C H1CB 0.9600 . ?
C1C H1CC 0.9600 . ?
C2C H2CA 0.9600 . ?
C2C H2CB 0.9600 . ?
C2C H2CC 0.9600 . ?
S2A O2A 1.493(15) . ?
S2A C1D 1.714(18) . ?
S2A C2D 1.526(17) . ?
C1D H1DA 0.9600 . ?
C1D H1DB 0.9600 . ?
C1D H1DC 0.9600 . ?
C2D H2DA 0.9600 . ?
C2D H2DB 0.9600 . ?
C2D H2DC 0.9600 . ?
S2B O2B 1.623(19) . ?
S2B C1E 1.59(2) . ?
S2B C2E 1.50(2) . ?
C1E H1EA 0.9600 . ?
C1E H1EB 0.9600 . ?
C1E H1EC 0.9600 . ?
C2E H2EA 0.9600 . ?
C2E H2EB 0.9600 . ?
C2E H2EC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O1 77.48(15) . . ?
O2 Co1 O6 89.05(16) . . ?
O2 Co1 N4 93.55(18) . . ?
O2 Co1 N3 98.64(18) . . ?
O6 Co1 O1 79.26(16) . . ?
O5 Co1 O1 91.17(16) . . ?
O5 Co1 O2 163.86(15) . . ?
O5 Co1 O6 77.45(15) . . ?
O5 Co1 N4 96.07(19) . . ?
O5 Co1 N3 93.30(18) . . ?
N4 Co1 O1 168.51(17) . . ?
N4 Co1 O6 93.59(18) . . ?
N3 Co1 O1 92.88(18) . . ?
N3 Co1 O6 167.62(19) . . ?
N3 Co1 N4 95.58(19) . . ?
C16 S1 C15 101.0(3) 1_545 . ?
C1 O1 Co1 106.8(3) . . ?
C2 O2 Co1 116.1(4) . . ?
C9 O6 Co1 109.2(4) . . ?
C10 O5 Co1 116.7(4) . . ?
C1 N1 C3 127.6(5) . . ?
C1 N1 H1 112(4) . . ?
C3 N1 H1 120(4) . . ?
C9 N2 C7 126.2(5) . . ?
C9 N2 H2 117(4) . . ?
C7 N2 H2 117(4) . . ?
C19 N4 Co1 121.8(4) . . ?
C20 N4 Co1 120.9(4) . . ?
C20 N4 C19 117.0(5) . . ?
C11 N3 Co1 122.3(4) . . ?
C11 N3 C12 116.2(5) . . ?
C12 N3 Co1 120.9(4) . . ?
O5 C10 C9 113.5(5) . . ?
O4 C10 O5 128.3(6) . . ?
O4 C10 C9 118.2(5) . . ?
C18 C16 S1 120.8(5) . 1_565 ?
C18 C16 C17 117.5(6) . . ?
C17 C16 S1 121.6(5) . 1_565 ?
C15 C13 H13 120.5 . . ?
C11 C13 H13 120.5 . . ?
C11 C13 C15 119.0(6) . . ?
C13 C15 S1 122.2(5) . . ?
C14 C15 S1 119.4(5) . . ?
C14 C15 C13 118.3(6) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 4_655 . ?
C5 C6 C7 119.2(6) 4_655 . ?
C16 C18 H18 120.1 . . ?
C16 C18 C19 119.7(6) . . ?
C19 C18 H18 120.1 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C3 120.2(5) . 4_655 ?
C3 C8 H8 119.9 4_655 . ?
O1 C1 N1 124.7(5) . . ?
O1 C1 C2 119.8(5) . . ?
N1 C1 C2 115.5(5) . . ?
O6 C9 N2 125.4(5) . . ?
O6 C9 C10 118.7(5) . . ?
N2 C9 C10 115.8(5) . . ?
C6 C7 N2 121.9(5) . . ?
C8 C7 N2 117.6(5) . . ?
C8 C7 C6 120.3(5) . . ?
O2 C2 C1 113.6(5) . . ?
O3 C2 O2 126.9(6) . . ?
O3 C2 C1 119.4(5) . . ?
C8 C3 N1 117.2(5) 4_645 . ?
C4 C3 N1 123.0(5) . . ?
C4 C3 C8 119.8(5) . 4_645 ?
C16 C17 H17 120.3 . . ?
C20 C17 C16 119.5(6) . . ?
C20 C17 H17 120.3 . . ?
N3 C11 C13 123.9(6) . . ?
N3 C11 H11 118.0 . . ?
C13 C11 H11 118.0 . . ?
C15 C14 H14 120.4 . . ?
C15 C14 C12 119.2(6) . . ?
C12 C14 H14 120.4 . . ?
N4 C19 C18 122.6(6) . . ?
N4 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
N3 C12 C14 123.3(6) . . ?
N3 C12 H12 118.4 . . ?
C14 C12 H12 118.4 . . ?
N4 C20 C17 123.7(6) . . ?
N4 C20 H20 118.1 . . ?
C17 C20 H20 118.1 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(6) . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 121.5(6) 4_645 . ?
C6 C5 H5 119.2 4_645 . ?
C4 C5 H5 119.2 . . ?
C2A S1A C1A 104(2) . . ?
C2A S1A O1A 102.1(19) . . ?
O1A S1A C1A 107.1(17) . . ?
S1A C2A H2AA 109.5 . . ?
S1A C2A H2AB 109.5 . . ?
S1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
S1A C1A H1AA 109.5 . . ?
S1A C1A H1AB 109.5 . . ?
S1A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
O1B S1B C1B 91.8(18) . . ?
O1B S1B C2B 157(3) . . ?
C2B S1B C1B 84.7(16) . . ?
S1B C1B H1BA 109.5 . . ?
S1B C1B H1BB 109.5 . . ?
S1B C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
S1B C2B H2BA 109.5 . . ?
S1B C2B H2BB 109.5 . . ?
S1B C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
O1C S1C C1C 121.9(19) . . ?
O1C S1C C2C 102.2(18) . . ?
C1C S1C C2C 99(2) . . ?
S1C C1C H1CA 109.5 . . ?
S1C C1C H1CB 109.5 . . ?
S1C C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
S1C C2C H2CA 109.5 . . ?
S1C C2C H2CB 109.5 . . ?
S1C C2C H2CC 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
O2A S2A C1D 108.3(9) . . ?
O2A S2A C2D 118.1(10) . . ?
C2D S2A C1D 113.2(9) . . ?
S2A C1D H1DA 109.5 . . ?
S2A C1D H1DB 109.5 . . ?
S2A C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
S2A C2D H2DA 109.5 . . ?
S2A C2D H2DB 109.5 . . ?
S2A C2D H2DC 109.5 . . ?
H2DA C2D H2DB 109.5 . . ?
H2DA C2D H2DC 109.5 . . ?
H2DB C2D H2DC 109.5 . . ?
C1E S2B O2B 114.0(12) . . ?
C2E S2B O2B 120.5(12) . . ?
C2E S2B C1E 112.9(12) . . ?
S2B C1E H1EA 109.5 . . ?
S2B C1E H1EB 109.5 . . ?
S2B C1E H1EC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
S2B C2E H2EA 109.5 . . ?
S2B C2E H2EB 109.5 . . ?
S2B C2E H2EC 109.5 . . ?
H2EA C2E H2EB 109.5 . . ?
H2EA C2E H2EC 109.5 . . ?
H2EB C2E H2EC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 N1 155.4(5) . . . . ?
Co1 O1 C1 C2 -24.3(6) . . . . ?
Co1 O2 C2 O3 -169.0(5) . . . . ?
Co1 O2 C2 C1 9.5(6) . . . . ?
Co1 O6 C9 N2 159.1(5) . . . . ?
Co1 O6 C9 C10 -18.6(6) . . . . ?
Co1 O5 C10 O4 -166.6(6) . . . . ?
Co1 O5 C10 C9 11.4(7) . . . . ?
Co1 N4 C19 C18 -174.3(5) . . . . ?
Co1 N4 C20 C17 174.0(5) . . . . ?
Co1 N3 C11 C13 170.4(5) . . . . ?
Co1 N3 C12 C14 -169.3(5) . . . . ?
S1 C16 C18 C19 -176.9(6) 1_565 . . . ?
S1 C16 C17 C20 176.5(5) 1_565 . . . ?
S1 C15 C14 C12 -178.2(5) . . . . ?
O1 C1 C2 O2 12.3(8) . . . . ?
O1 C1 C2 O3 -169.1(6) . . . . ?
O5 C10 C9 O6 6.4(8) . . . . ?
O5 C10 C9 N2 -171.6(5) . . . . ?
O4 C10 C9 O6 -175.4(6) . . . . ?
O4 C10 C9 N2 6.6(9) . . . . ?
N1 C1 C2 O2 -167.5(5) . . . . ?
N1 C1 C2 O3 11.1(8) . . . . ?
N1 C3 C4 C5 -179.9(7) . . . . ?
C16 S1 C15 C13 43.2(6) 1_545 . . . ?
C16 S1 C15 C14 -140.0(6) 1_545 . . . ?
C16 C18 C19 N4 1.1(11) . . . . ?
C16 C17 C20 N4 -0.3(11) . . . . ?
C13 C15 C14 C12 -1.3(10) . . . . ?
C15 C13 C11 N3 -1.3(11) . . . . ?
C15 C14 C12 N3 -1.1(11) . . . . ?
C18 C16 C17 C20 0.6(10) . . . . ?
C8 C3 C4 C5 -1.3(10) 4_645 . . . ?
C1 N1 C3 C8 154.5(6) . . . 4_645 ?
C1 N1 C3 C4 -26.9(10) . . . . ?
C9 N2 C7 C6 -30.0(10) . . . . ?
C9 N2 C7 C8 154.6(6) . . . . ?
C7 N2 C9 O6 -3.5(10) . . . . ?
C7 N2 C9 C10 174.3(6) . . . . ?
C3 N1 C1 O1 -0.9(10) . . . . ?
C3 N1 C1 C2 178.8(5) . . . . ?
C3 C8 C7 N2 176.8(6) 4_655 . . . ?
C3 C8 C7 C6 1.4(10) 4_655 . . . ?
C3 C4 C5 C6 2.2(12) . . . 4_645 ?
C17 C16 C18 C19 -0.9(10) . . . . ?
C11 N3 C12 C14 2.2(10) . . . . ?
C11 C13 C15 S1 179.2(5) . . . . ?
C11 C13 C15 C14 2.4(10) . . . . ?
C19 N4 C20 C17 0.4(10) . . . . ?
C12 N3 C11 C13 -1.0(10) . . . . ?
C20 N4 C19 C18 -0.8(10) . . . . ?
C5 C6 C7 N2 -175.9(7) 4_655 . . . ?
C5 C6 C7 C8 -0.6(10) 4_655 . . . ?

_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_CN02
_database_code_depnum_ccdc_archive 'CCDC 2469012'
loop_
_audit_author_name
_audit_author_address
'Guilherme P. Guedes'
;Universidade Federal Fluminense
Brazil
;

_audit_update_record             
;
2025-07-01 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_CN02                
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O7 Check 
RESPONSE: Hydrogen atoms of the solvate water molecule were not located
;
_vrf_PLAT430_CN02                
;
PROBLEM: Short Inter D...A Contact  O7       ..O8B      .       2.66 Ang.  
RESPONSE: This alert is due to disordered DMSO molecules. 
;
# publcif _publ_body_element loop end
_audit_creation_date             2025-03-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H14 Cu N4 O6 S, 2(C2 H6 O S), O'
_chemical_formula_sum            'C24 H26 Cu N4 O9 S3'
_chemical_formula_weight         674.21
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   16.6448(8)
_cell_length_b                   10.3055(5)
_cell_length_c                   34.8408(16)
_cell_angle_alpha                90
_cell_angle_beta                 101.442(2)
_cell_angle_gamma                90
_cell_volume                     5857.6(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.706
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1372 before and 0.0625 after correction.
The Ratio of minimum to maximum transmission is 0.9235.
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    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2776
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2.00 3.00 1.00 0.1480
2.00 0.00 -3.00 0.0730
-2.00 0.00 3.00 0.0510
-2.00 -3.00 -1.00 0.0870
-1.00 0.00 -2.00 0.0490
0.00 1.00 3.00 0.1170
1.00 0.00 2.00 0.0370
0.00 -1.00 -3.00 0.0950
2.00 -1.00 1.00 0.0820

_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.098
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            47956
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.338
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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_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                4519
_reflns_number_total             5171
_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       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5171
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.040
_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)+(0.0852P)²+31.6211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1648
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S3A-C24A
 2.2 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(S2A) = Uanis(S2B) = Uanis(O7B) = Uanis(O7A) = Uanis(C22B) = Uanis(C21A) =
Uanis(C22A) = Uanis(C21B)
Uanis(S3B) = Uanis(C23B) = Uanis(C24B) = Uanis(S3A) = Uanis(C23A) = Uanis(C24A)
= Uanis(O8A) = Uanis(O8B)
4. Others
 Sof(S2B)=Sof(O7B)=Sof(C21B)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22B)=Sof(H22D)=
 Sof(H22E)=Sof(H22F)=1-FVAR(1)
 Sof(S2A)=Sof(O7A)=Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22A)=Sof(H22A)=
 Sof(H22B)=Sof(H22C)=FVAR(1)
 Sof(S3A)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24A)=Sof(H24D)=
 Sof(H24E)=Sof(H24F)=Sof(O8A)=1-FVAR(2)
 Sof(S3B)=Sof(C23B)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24B)=Sof(H24A)=
 Sof(H24B)=Sof(H24C)=Sof(O8B)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C11(H11), C13(H13), C14(H14), C17(H17), C12(H12), C18(H18), C20(H20),
 C4(H4), C19(H19), C6(H6), C5(H5)
5.b Idealised Me refined as rotating group:
 C21A(H21A,H21B,H21C), C22A(H22A,H22B,H22C), C21B(H21D,H21E,H21F), C22B(H22D,
 H22E,H22F), C23B(H23A,H23B,H23C), C24B(H24A,H24B,H24C), C23A(H23D,H23E,H23F),
 C24A(H24D,H24E,H24F)
;
_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
Cu1 Cu 0.84119(3) 0.14905(4) 0.60675(2) 0.03069(18) Uani 1 1 d . . . . .
S1 S 0.91580(9) 0.63050(11) 0.49716(4) 0.0498(3) Uani 1 1 d . . . . .
O5 O 0.94859(17) 0.1400(3) 0.64306(7) 0.0362(6) Uani 1 1 d . . . . .
O1 O 0.79396(18) 0.0313(3) 0.64356(8) 0.0395(7) Uani 1 1 d . . . . .
O6 O 0.83216(19) 0.3022(3) 0.66133(8) 0.0451(7) Uani 1 1 d . . . . .
O2 O 0.72268(18) 0.1737(3) 0.58421(8) 0.0413(7) Uani 1 1 d . . . . .
O4 O 1.01466(19) 0.1524(3) 0.70507(8) 0.0497(8) Uani 1 1 d . . . . .
N2 N 0.8844(2) 0.2694(4) 0.72599(9) 0.0356(8) Uani 1 1 d . . . . .
H2 H 0.916(3) 0.237(5) 0.7411(14) 0.043 Uiso 1 1 d . U . . .
N1 N 0.6777(2) 0.0242(4) 0.66839(10) 0.0385(8) Uani 1 1 d . . . . .
H1 H 0.632(3) 0.048(5) 0.6647(14) 0.046 Uiso 1 1 d . U . . .
N4 N 0.8657(2) -0.0163(3) 0.56789(10) 0.0381(8) Uani 1 1 d . . . . .
N3 N 0.8733(2) 0.2899(3) 0.57343(9) 0.0329(7) Uani 1 1 d . . . . .
C9 C 0.8842(2) 0.2562(4) 0.68792(11) 0.0330(8) Uani 1 1 d . . . . .
O3 O 0.6027(2) 0.1583(5) 0.60332(12) 0.0761(13) Uani 1 1 d . . . . .
C1 C 0.7203(3) 0.0581(4) 0.64188(11) 0.0348(9) Uani 1 1 d . . . . .
C3 C 0.7075(2) -0.0403(4) 0.70447(11) 0.0346(9) Uani 1 1 d . . . . .
C10 C 0.9562(2) 0.1750(4) 0.67848(11) 0.0327(8) Uani 1 1 d . . . . .
C8 C 0.6506(2) -0.1056(4) 0.72166(11) 0.0348(9) Uani 1 1 d . . . . .
H8 H 0.5960 -0.1094 0.7090 0.042 Uiso 1 1 calc R U . . .
C15 C 0.8996(2) 0.4996(4) 0.52768(12) 0.0344(9) Uani 1 1 d . . . . .
C7 C 0.6758(3) -0.1651(4) 0.75775(11) 0.0346(9) Uani 1 1 d . . . . .
C11 C 0.8493(3) 0.2870(4) 0.53447(11) 0.0387(9) Uani 1 1 d . . . . .
H11 H 0.8237 0.2125 0.5229 0.046 Uiso 1 1 calc R U . . .
C13 C 0.8607(3) 0.3891(4) 0.51062(11) 0.0405(10) Uani 1 1 d . . . . .
H13 H 0.8426 0.3840 0.4836 0.049 Uiso 1 1 calc R U . . .
C14 C 0.9275(3) 0.5016(4) 0.56764(13) 0.0427(10) Uani 1 1 d . . . . .
H14 H 0.9558 0.5732 0.5797 0.051 Uiso 1 1 calc R U . . .
C16 C 0.8973(3) -0.2341(4) 0.52597(12) 0.0369(9) Uani 1 1 d . . . . .
C17 C 0.8277(3) -0.2259(4) 0.54119(14) 0.0466(11) Uani 1 1 d . . . . .
H17 H 0.7898 -0.2932 0.5376 0.056 Uiso 1 1 calc R U . . .
C12 C 0.9129(3) 0.3966(4) 0.58921(12) 0.0419(10) Uani 1 1 d . . . . .
H12 H 0.9313 0.3992 0.6162 0.050 Uiso 1 1 calc R U . . .
C18 C 0.9511(3) -0.1322(4) 0.53163(14) 0.0474(11) Uani 1 1 d . . . . .
H18 H 0.9990 -0.1344 0.5216 0.057 Uiso 1 1 calc R U . . .
C20 C 0.9327(3) -0.0254(5) 0.55264(14) 0.0477(11) Uani 1 1 d . . . . .
H20 H 0.9693 0.0437 0.5563 0.057 Uiso 1 1 calc R U . . .
C4 C 0.7889(3) -0.0346(5) 0.72306(13) 0.0473(11) Uani 1 1 d . . . . .
H4 H 0.8271 0.0088 0.7116 0.057 Uiso 1 1 calc R U . . .
C19 C 0.8145(3) -0.1168(4) 0.56192(14) 0.0439(10) Uani 1 1 d . . . . .
H19 H 0.7673 -0.1131 0.5723 0.053 Uiso 1 1 calc R U . . .
C2 C 0.6753(3) 0.1374(4) 0.60661(12) 0.0411(10) Uani 1 1 d . . . . .
C6 C 0.7571(3) -0.1613(5) 0.77659(13) 0.0495(12) Uani 1 1 d . . . . .
H6 H 0.7743 -0.2026 0.8005 0.059 Uiso 1 1 calc R U . . .
C5 C 0.8125(3) -0.0944(6) 0.75897(14) 0.0560(13) Uani 1 1 d . . . . .
H5 H 0.8671 -0.0898 0.7717 0.067 Uiso 1 1 calc R U . . .
S2A S 0.4381(2) 0.1461(4) 0.66110(11) 0.0719(5) Uani 0.446(3) 1 d . . P A 1
O7A O 0.5024(8) 0.0451(13) 0.6660(3) 0.0719(5) Uani 0.446(3) 1 d . . P A 1
C21A C 0.3997(10) 0.1407(15) 0.7082(4) 0.0719(5) Uani 0.446(3) 1 d . . P A 1
H21A H 0.3712 0.0604 0.7098 0.108 Uiso 0.446(3) 1 calc R U P A 1
H21B H 0.3629 0.2120 0.7091 0.108 Uiso 0.446(3) 1 calc R U P A 1
H21C H 0.4452 0.1468 0.7299 0.108 Uiso 0.446(3) 1 calc R U P A 1
C22A C 0.4744(9) 0.3089(14) 0.6640(4) 0.0719(5) Uani 0.446(3) 1 d . . P A 1
H22A H 0.5110 0.3221 0.6887 0.108 Uiso 0.446(3) 1 calc R U P A 1
H22B H 0.4288 0.3674 0.6619 0.108 Uiso 0.446(3) 1 calc R U P A 1
H22C H 0.5029 0.3251 0.6431 0.108 Uiso 0.446(3) 1 calc R U P A 1
S2B S 0.47994(19) 0.1755(3) 0.68715(9) 0.0719(5) Uani 0.554(3) 1 d . . P A 2
O7B O 0.5120(6) 0.0664(10) 0.6764(2) 0.0719(5) Uani 0.554(3) 1 d . . P A 2
C21B C 0.4391(8) 0.2788(12) 0.6469(3) 0.0719(5) Uani 0.554(3) 1 d . . P A 2
H21D H 0.3948 0.2353 0.6298 0.108 Uiso 0.554(3) 1 calc R U P A 2
H21E H 0.4813 0.2994 0.6326 0.108 Uiso 0.554(3) 1 calc R U P A 2
H21F H 0.4191 0.3574 0.6565 0.108 Uiso 0.554(3) 1 calc R U P A 2
C22B C 0.3709(7) 0.1424(12) 0.6912(4) 0.0719(5) Uani 0.554(3) 1 d . . P A 2
H22D H 0.3694 0.1143 0.7173 0.108 Uiso 0.554(3) 1 calc R U P A 2
H22E H 0.3486 0.0758 0.6729 0.108 Uiso 0.554(3) 1 calc R U P A 2
H22F H 0.3391 0.2202 0.6854 0.108 Uiso 0.554(3) 1 calc R U P A 2
S3B S 0.6896(3) 0.6637(6) 0.6203(2) 0.1305(13) Uani 0.517(4) 1 d . . P B 1
C23B C 0.6528(12) 0.535(2) 0.6400(8) 0.1305(13) Uani 0.517(4) 1 d . . P B 1
H23A H 0.6751 0.5328 0.6676 0.196 Uiso 0.517(4) 1 calc R U P B 1
H23B H 0.6679 0.4574 0.6280 0.196 Uiso 0.517(4) 1 calc R U P B 1
H23C H 0.5941 0.5410 0.6358 0.196 Uiso 0.517(4) 1 calc R U P B 1
C24B C 0.5961(11) 0.754(2) 0.6064(7) 0.1305(13) Uani 0.517(4) 1 d . . P B 1
H24A H 0.6086 0.8426 0.6018 0.196 Uiso 0.517(4) 1 calc R U P B 1
H24B H 0.5658 0.7496 0.6271 0.196 Uiso 0.517(4) 1 calc R U P B 1
H24C H 0.5640 0.7172 0.5830 0.196 Uiso 0.517(4) 1 calc R U P B 1
O8B O 0.6794(9) 0.6233(14) 0.5829(5) 0.1305(13) Uani 0.517(4) 1 d . . P B 1
S3A S 0.6316(4) 0.6232(6) 0.5948(2) 0.1305(13) Uani 0.483(4) 1 d D . P B 2
C23A C 0.6319(13) 0.760(2) 0.6266(7) 0.1305(13) Uani 0.483(4) 1 d . . P B 2
H23D H 0.6623 0.7388 0.6523 0.196 Uiso 0.483(4) 1 calc R U P B 2
H23E H 0.5766 0.7817 0.6282 0.196 Uiso 0.483(4) 1 calc R U P B 2
H23F H 0.6571 0.8327 0.6165 0.196 Uiso 0.483(4) 1 calc R U P B 2
C24A C 0.6307(13) 0.490(2) 0.6303(8) 0.1305(13) Uani 0.483(4) 1 d D . P B 2
H24D H 0.6834 0.4488 0.6357 0.196 Uiso 0.483(4) 1 calc R U P B 2
H24E H 0.5896 0.4278 0.6194 0.196 Uiso 0.483(4) 1 calc R U P B 2
H24F H 0.6186 0.5247 0.6541 0.196 Uiso 0.483(4) 1 calc R U P B 2
O8A O 0.7282(9) 0.6231(14) 0.5913(5) 0.1305(13) Uani 0.483(4) 1 d . . P B 2
O7 O 0.8397(5) 0.0889(9) 0.4616(2) 0.168(3) 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
Cu1 O5 1.977(3) . ?
Cu1 O1 2.034(3) . ?
Cu1 O2 1.989(3) . ?
Cu1 N4 2.263(3) . ?
Cu1 N3 1.996(3) . ?
S1 C15 1.771(4) . ?
S1 C16 1.781(4) 1_565 ?
O5 C10 1.268(5) . ?
O1 C1 1.247(5) . ?
O6 C9 1.231(5) . ?
O2 C2 1.270(5) . ?
O4 C10 1.225(5) . ?
N2 H2 0.75(5) . ?
N2 C9 1.333(5) . ?
N2 C7 1.417(5) 4_656 ?
N1 H1 0.78(5) . ?
N1 C1 1.318(5) . ?
N1 C3 1.422(5) . ?
N4 C20 1.329(6) . ?
N4 C19 1.331(6) . ?
N3 C11 1.337(5) . ?
N3 C12 1.342(5) . ?
C9 C10 1.550(6) . ?
O3 C2 1.211(6) . ?
C1 C2 1.541(6) . ?
C3 C8 1.389(6) . ?
C3 C4 1.382(6) . ?
C8 H8 0.9300 . ?
C8 C7 1.387(5) . ?
C15 C13 1.384(6) . ?
C15 C14 1.378(6) . ?
C7 N2 1.416(5) 4_646 ?
C7 C6 1.382(6) . ?
C11 H11 0.9300 . ?
C11 C13 1.377(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C12 1.367(6) . ?
C16 S1 1.781(4) 1_545 ?
C16 C17 1.368(6) . ?
C16 C18 1.370(6) . ?
C17 H17 0.9300 . ?
C17 C19 1.377(6) . ?
C12 H12 0.9300 . ?
C18 H18 0.9300 . ?
C18 C20 1.389(7) . ?
C20 H20 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.380(6) . ?
C19 H19 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.389(7) . ?
C5 H5 0.9300 . ?
S2A O7A 1.478(14) . ?
S2A C21A 1.878(16) . ?
S2A C22A 1.779(16) . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
S2B O7B 1.330(11) . ?
S2B C21B 1.786(11) . ?
S2B C22B 1.879(13) . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
S3B C23B 1.67(2) . ?
S3B C24B 1.79(2) . ?
S3B O8B 1.345(17) . ?
C23B H23A 0.9600 . ?
C23B H23B 0.9600 . ?
C23B H23C 0.9600 . ?
C24B H24A 0.9600 . ?
C24B H24B 0.9600 . ?
C24B H24C 0.9600 . ?
S3A C23A 1.79(2) . ?
S3A C24A 1.85(2) . ?
S3A O8A 1.637(15) . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cu1 O1 88.96(12) . . ?
O5 Cu1 O2 163.46(11) . . ?
O5 Cu1 N4 95.72(12) . . ?
O5 Cu1 N3 95.40(13) . . ?
O1 Cu1 N4 93.79(12) . . ?
O2 Cu1 O1 81.26(11) . . ?
O2 Cu1 N4 98.19(13) . . ?
O2 Cu1 N3 92.10(12) . . ?
N3 Cu1 O1 169.15(13) . . ?
N3 Cu1 N4 95.65(13) . . ?
C15 S1 C16 101.20(19) . 1_565 ?
C10 O5 Cu1 120.9(3) . . ?
C1 O1 Cu1 109.8(2) . . ?
C2 O2 Cu1 114.1(3) . . ?
C9 N2 H2 121(4) . . ?
C9 N2 C7 125.7(4) . 4_656 ?
C7 N2 H2 113(4) 4_656 . ?
C1 N1 H1 116(4) . . ?
C1 N1 C3 127.0(4) . . ?
C3 N1 H1 117(4) . . ?
C20 N4 Cu1 123.9(3) . . ?
C20 N4 C19 116.3(4) . . ?
C19 N4 Cu1 119.6(3) . . ?
C11 N3 Cu1 120.9(3) . . ?
C11 N3 C12 117.2(3) . . ?
C12 N3 Cu1 121.6(3) . . ?
O6 C9 N2 124.9(4) . . ?
O6 C9 C10 120.5(3) . . ?
N2 C9 C10 114.6(3) . . ?
O1 C1 N1 124.7(4) . . ?
O1 C1 C2 118.2(3) . . ?
N1 C1 C2 117.1(4) . . ?
C8 C3 N1 117.4(4) . . ?
C4 C3 N1 122.2(4) . . ?
C4 C3 C8 120.4(4) . . ?
O5 C10 C9 115.3(3) . . ?
O4 C10 O5 126.4(4) . . ?
O4 C10 C9 118.2(3) . . ?
C3 C8 H8 120.1 . . ?
C7 C8 C3 119.7(4) . . ?
C7 C8 H8 120.1 . . ?
C13 C15 S1 118.9(3) . . ?
C14 C15 S1 122.3(3) . . ?
C14 C15 C13 118.8(4) . . ?
C8 C7 N2 117.6(4) . 4_646 ?
C6 C7 N2 121.8(4) . 4_646 ?
C6 C7 C8 120.6(4) . . ?
N3 C11 H11 118.4 . . ?
N3 C11 C13 123.1(4) . . ?
C13 C11 H11 118.4 . . ?
C15 C13 H13 120.7 . . ?
C11 C13 C15 118.6(4) . . ?
C11 C13 H13 120.7 . . ?
C15 C14 H14 120.6 . . ?
C12 C14 C15 118.9(4) . . ?
C12 C14 H14 120.6 . . ?
C17 C16 S1 121.4(3) . 1_545 ?
C17 C16 C18 118.5(4) . . ?
C18 C16 S1 120.0(3) . 1_545 ?
C16 C17 H17 120.4 . . ?
C16 C17 C19 119.3(4) . . ?
C19 C17 H17 120.4 . . ?
N3 C12 C14 123.4(4) . . ?
N3 C12 H12 118.3 . . ?
C14 C12 H12 118.3 . . ?
C16 C18 H18 120.8 . . ?
C16 C18 C20 118.4(4) . . ?
C20 C18 H18 120.8 . . ?
N4 C20 C18 123.9(4) . . ?
N4 C20 H20 118.0 . . ?
C18 C20 H20 118.0 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.6 . . ?
N4 C19 C17 123.6(4) . . ?
N4 C19 H19 118.2 . . ?
C17 C19 H19 118.2 . . ?
O2 C2 C1 112.6(4) . . ?
O3 C2 O2 128.2(4) . . ?
O3 C2 C1 119.2(4) . . ?
C7 C6 H6 120.7 . . ?
C7 C6 C5 118.6(4) . . ?
C5 C6 H6 120.7 . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
O7A S2A C21A 104.1(7) . . ?
O7A S2A C22A 115.3(7) . . ?
C22A S2A C21A 98.5(7) . . ?
S2A C21A H21A 109.5 . . ?
S2A C21A H21B 109.5 . . ?
S2A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
S2A C22A H22A 109.5 . . ?
S2A C22A H22B 109.5 . . ?
S2A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
O7B S2B C21B 113.2(6) . . ?
O7B S2B C22B 108.3(6) . . ?
C21B S2B C22B 86.8(6) . . ?
S2B C21B H21D 109.5 . . ?
S2B C21B H21E 109.5 . . ?
S2B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
S2B C22B H22D 109.5 . . ?
S2B C22B H22E 109.5 . . ?
S2B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C23B S3B C24B 98.7(10) . . ?
O8B S3B C23B 99.6(11) . . ?
O8B S3B C24B 87.9(11) . . ?
S3B C23B H23A 109.5 . . ?
S3B C23B H23B 109.5 . . ?
S3B C23B H23C 109.5 . . ?
H23A C23B H23B 109.5 . . ?
H23A C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?
S3B C24B H24A 109.5 . . ?
S3B C24B H24B 109.5 . . ?
S3B C24B H24C 109.5 . . ?
H24A C24B H24B 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
C23A S3A C24A 99.7(12) . . ?
O8A S3A C23A 99.4(9) . . ?
O8A S3A C24A 100.8(10) . . ?
S3A C23A H23D 109.5 . . ?
S3A C23A H23E 109.5 . . ?
S3A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
S3A C24A H24D 109.5 . . ?
S3A C24A H24E 109.5 . . ?
S3A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O5 C10 O4 165.9(4) . . . . ?
Cu1 O5 C10 C9 -15.3(5) . . . . ?
Cu1 O1 C1 N1 -162.1(4) . . . . ?
Cu1 O1 C1 C2 17.3(4) . . . . ?
Cu1 O2 C2 O3 167.8(5) . . . . ?
Cu1 O2 C2 C1 -11.8(5) . . . . ?
Cu1 N4 C20 C18 174.2(4) . . . . ?
Cu1 N4 C19 C17 -175.0(4) . . . . ?
Cu1 N3 C11 C13 171.4(3) . . . . ?
Cu1 N3 C12 C14 -172.1(4) . . . . ?
S1 C15 C13 C11 179.1(3) . . . . ?
S1 C15 C14 C12 -179.7(4) . . . . ?
S1 C16 C17 C19 -177.3(4) 1_545 . . . ?
S1 C16 C18 C20 176.9(4) 1_545 . . . ?
O1 C1 C2 O2 -4.4(6) . . . . ?
O1 C1 C2 O3 176.0(5) . . . . ?
O6 C9 C10 O5 -12.9(6) . . . . ?
O6 C9 C10 O4 166.0(4) . . . . ?
N2 C9 C10 O5 166.7(4) . . . . ?
N2 C9 C10 O4 -14.4(6) . . . . ?
N2 C7 C6 C5 -179.6(5) 4_646 . . . ?
N1 C1 C2 O2 175.1(4) . . . . ?
N1 C1 C2 O3 -4.5(7) . . . . ?
N1 C3 C8 C7 -177.0(4) . . . . ?
N1 C3 C4 C5 176.8(5) . . . . ?
N3 C11 C13 C15 0.7(7) . . . . ?
C1 N1 C3 C8 -158.6(4) . . . . ?
C1 N1 C3 C4 24.3(7) . . . . ?
C3 N1 C1 O1 4.4(7) . . . . ?
C3 N1 C1 C2 -175.1(4) . . . . ?
C3 C8 C7 N2 -179.9(4) . . . 4_646 ?
C3 C8 C7 C6 -0.7(7) . . . . ?
C3 C4 C5 C6 0.8(9) . . . . ?
C8 C3 C4 C5 -0.2(7) . . . . ?
C8 C7 C6 C5 1.3(7) . . . . ?
C15 C14 C12 N3 0.8(7) . . . . ?
C7 N2 C9 O6 1.9(7) 4_656 . . . ?
C7 N2 C9 C10 -177.7(4) 4_656 . . . ?
C7 C6 C5 C4 -1.4(9) . . . . ?
C11 N3 C12 C14 1.7(7) . . . . ?
C13 C15 C14 C12 -2.6(7) . . . . ?
C14 C15 C13 C11 1.9(7) . . . . ?
C16 S1 C15 C13 141.6(4) 1_565 . . . ?
C16 S1 C15 C14 -41.2(4) 1_565 . . . ?
C16 C17 C19 N4 0.7(8) . . . . ?
C16 C18 C20 N4 0.4(8) . . . . ?
C17 C16 C18 C20 0.1(7) . . . . ?
C12 N3 C11 C13 -2.4(7) . . . . ?
C18 C16 C17 C19 -0.7(7) . . . . ?
C20 N4 C19 C17 -0.2(7) . . . . ?
C4 C3 C8 C7 0.2(7) . . . . ?
C19 N4 C20 C18 -0.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'



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