# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_CuPyS1_2_21srv195
_database_code_depnum_ccdc_archive 'CCDC 2184348'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2022-07-06 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;
_audit_creation_date             2021-04-07
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
d.s.yufit@durham.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        
;
Copper di-[5-(2-methoxyethoxy)methyl)pyridine-2-thiolate-N-oxide]
;
_chemical_formula_moiety         'C18 H24 Cu N2 O6 S2'
_chemical_formula_sum            'C18 H24 Cu N2 O6 S2'
_chemical_formula_weight         492.05
_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                   4.2745(2)
_cell_length_b                   16.1974(7)
_cell_length_c                   23.4885(11)
_cell_angle_alpha                106.784(2)
_cell_angle_beta                 92.454(2)
_cell_angle_gamma                95.446(2)
_cell_volume                     1545.73(12)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    130.0
_cell_measurement_theta_max      31.56
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0627 before and 0.0422 after correction.
The Ratio of minimum to maximum transmission is 0.8731.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             765
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            26528
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         1.810
_diffrn_ambient_temperature      130.0
_diffrn_detector                 'Bruker PHOTON III C7 MM CPAD'
_diffrn_detector_area_resol_mean 54.8
_diffrn_detector_type            'CPA sensor'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\mS microsource'
_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                7137
_reflns_number_total             8894
_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_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         8894
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0399
_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)+(0.0127P)²+1.5411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0740
_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
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C15(H15A,H15B), C16(H16A,H16B),
 C17(H17A,H17B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C11(H11), C12(H12), C14(H14), C20(H20), C21(H21),
 C23(H23)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.85417(6) 0.76293(2) 0.34951(2) 0.01567(6) Uani 1 1 d . . . . .
S1 S 0.55337(14) 0.68049(3) 0.39237(2) 0.02306(12) Uani 1 1 d . . . . .
S2 S 0.79829(12) 0.66842(3) 0.25830(2) 0.01671(10) Uani 1 1 d . . . . .
O1 O 0.8692(3) 0.85707(9) 0.42347(6) 0.0172(3) Uani 1 1 d . . . . .
O2 O 1.1348(4) 0.83650(9) 0.31771(6) 0.0203(3) Uani 1 1 d . . . . .
O4 O 0.4329(3) 0.95474(9) 0.66546(6) 0.0162(3) Uani 1 1 d . . . . .
O5 O 0.4873(4) 0.82877(10) 0.72691(7) 0.0274(4) Uani 1 1 d . . . . .
O6 O 1.5397(3) 0.92639(10) 0.12246(6) 0.0202(3) Uani 1 1 d . . . . .
O7 O 1.6282(4) 0.89103(11) -0.00799(7) 0.0278(4) Uani 1 1 d . . . . .
N1 N 0.6758(4) 0.84192(11) 0.46428(7) 0.0137(3) Uani 1 1 d . . . . .
N2 N 1.1964(4) 0.80485(11) 0.26010(7) 0.0146(3) Uani 1 1 d . . . . .
C1 C 0.5151(5) 0.76227(13) 0.45602(9) 0.0153(4) Uani 1 1 d . . . . .
C2 C 0.3251(5) 0.75209(13) 0.50150(9) 0.0180(4) Uani 1 1 d . . . . .
H2 H 0.210539 0.697220 0.497354 0.022 Uiso 1 1 calc R U . . .
C3 C 0.3014(5) 0.81931(13) 0.55151(9) 0.0184(4) Uani 1 1 d . . . . .
H3 H 0.173123 0.810768 0.581812 0.022 Uiso 1 1 calc R U . . .
C4 C 0.4673(5) 0.90111(13) 0.55804(9) 0.0152(4) Uani 1 1 d . . . . .
C5 C 0.6548(5) 0.90955(13) 0.51362(8) 0.0146(4) Uani 1 1 d . . . . .
H5 H 0.772594 0.963897 0.517462 0.018 Uiso 1 1 calc R U . . .
C6 C 0.4400(5) 0.97835(13) 0.61143(9) 0.0171(4) Uani 1 1 d . . . . .
H6A H 0.621308 1.022736 0.614758 0.020 Uiso 1 1 calc R U . . .
H6B H 0.245143 1.004272 0.605477 0.020 Uiso 1 1 calc R U . . .
C7 C 0.7277(5) 0.93110(15) 0.68251(10) 0.0207(4) Uani 1 1 d . . . . .
H7A H 0.892960 0.980738 0.689170 0.025 Uiso 1 1 calc R U . . .
H7B H 0.788607 0.882065 0.650298 0.025 Uiso 1 1 calc R U . . .
C8 C 0.6999(5) 0.90535(14) 0.73855(9) 0.0216(4) Uani 1 1 d . . . . .
H8A H 0.909247 0.895027 0.753074 0.026 Uiso 1 1 calc R U . . .
H8B H 0.622570 0.952654 0.769831 0.026 Uiso 1 1 calc R U . . .
C9 C 0.4719(7) 0.79767(18) 0.77752(12) 0.0377(6) Uani 1 1 d . . . . .
H9A H 0.317993 0.745939 0.768419 0.057 Uiso 1 1 calc R U . . .
H9B H 0.407394 0.842793 0.811253 0.057 Uiso 1 1 calc R U . . .
H9C H 0.679615 0.782826 0.787814 0.057 Uiso 1 1 calc R U . . .
C10 C 1.0524(5) 0.72655(13) 0.22581(9) 0.0145(4) Uani 1 1 d . . . . .
C11 C 1.1235(5) 0.69907(13) 0.16577(9) 0.0165(4) Uani 1 1 d . . . . .
H11 H 1.023281 0.645445 0.140344 0.020 Uiso 1 1 calc R U . . .
C12 C 1.3348(5) 0.74831(14) 0.14338(9) 0.0181(4) Uani 1 1 d . . . . .
H12 H 1.382071 0.728562 0.102849 0.022 Uiso 1 1 calc R U . . .
C13 C 1.4812(5) 0.82804(13) 0.18049(9) 0.0163(4) Uani 1 1 d . . . . .
C14 C 1.4071(5) 0.85413(13) 0.23877(9) 0.0157(4) Uani 1 1 d . . . . .
H14 H 1.505253 0.907704 0.264605 0.019 Uiso 1 1 calc R U . . .
C15 C 1.7098(5) 0.88483(15) 0.15776(10) 0.0210(4) Uani 1 1 d . . . . .
H15A H 1.831016 0.928980 0.191683 0.025 Uiso 1 1 calc R U . . .
H15B H 1.859963 0.849422 0.133406 0.025 Uiso 1 1 calc R U . . .
C16 C 1.7496(5) 0.97280(15) 0.09351(10) 0.0247(5) Uani 1 1 d . . . . .
H16A H 1.929740 1.003270 0.122112 0.030 Uiso 1 1 calc R U . . .
H16B H 1.637624 1.017380 0.082499 0.030 Uiso 1 1 calc R U . . .
C17 C 1.8739(5) 0.91646(16) 0.03862(10) 0.0266(5) Uani 1 1 d . . . . .
H17A H 2.054869 0.948841 0.026624 0.032 Uiso 1 1 calc R U . . .
H17B H 1.946697 0.864473 0.046759 0.032 Uiso 1 1 calc R U . . .
C18 C 1.7266(7) 0.83469(16) -0.06037(11) 0.0363(6) Uani 1 1 d . . . . .
H18A H 1.553860 0.819167 -0.091675 0.054 Uiso 1 1 calc R U . . .
H18B H 1.785564 0.782013 -0.052170 0.054 Uiso 1 1 calc R U . . .
H18C H 1.908597 0.863778 -0.073638 0.054 Uiso 1 1 calc R U . . .
Cu2 Cu 0.500000 0.500000 0.000000 0.01525(8) Uani 1 2 d S . P . .
S3 S 0.14979(13) 0.38182(3) -0.01123(2) 0.01907(11) Uani 1 1 d . . . . .
O3 O 0.4854(3) 0.52268(9) 0.08488(6) 0.0177(3) Uani 1 1 d . . . . .
O8 O 0.0847(4) 0.39644(10) 0.27365(6) 0.0225(3) Uani 1 1 d . . . . .
O9 O 0.0569(4) 0.34989(11) 0.41663(7) 0.0289(4) Uani 1 1 d . . . . .
N3 N 0.2696(4) 0.47166(11) 0.10328(7) 0.0142(3) Uani 1 1 d . . . . .
C19 C 0.0934(5) 0.40352(13) 0.06325(9) 0.0148(4) Uani 1 1 d . . . . .
C20 C -0.1263(5) 0.35383(13) 0.08648(9) 0.0186(4) Uani 1 1 d . . . . .
H20 H -0.255590 0.306123 0.059927 0.022 Uiso 1 1 calc R U . . .
C21 C -0.1580(5) 0.37278(13) 0.14665(9) 0.0194(4) Uani 1 1 d . . . . .
H21 H -0.308467 0.338615 0.161406 0.023 Uiso 1 1 calc R U . . .
C22 C 0.0330(5) 0.44287(13) 0.18630(9) 0.0169(4) Uani 1 1 d . . . . .
C23 C 0.2427(5) 0.49102(13) 0.16286(9) 0.0157(4) Uani 1 1 d . . . . .
H23 H 0.372431 0.539105 0.188941 0.019 Uiso 1 1 calc R U . . .
C24 C 0.0057(5) 0.46627(14) 0.25255(9) 0.0209(4) Uani 1 1 d . . . . .
H24A H 0.149627 0.519249 0.272785 0.025 Uiso 1 1 calc R U . . .
H24B H -0.212401 0.478280 0.261674 0.025 Uiso 1 1 calc R U . . .
C25 C 0.0426(6) 0.41559(15) 0.33589(9) 0.0241(5) Uani 1 1 d . . . . .
H25A H -0.176919 0.427722 0.343531 0.029 Uiso 1 1 calc R U . . .
H25B H 0.186141 0.467447 0.358441 0.029 Uiso 1 1 calc R U . . .
C26 C 0.1142(6) 0.33783(15) 0.35566(10) 0.0261(5) Uani 1 1 d . . . . .
H26A H -0.018579 0.285456 0.330589 0.031 Uiso 1 1 calc R U . . .
H26B H 0.337602 0.328358 0.349948 0.031 Uiso 1 1 calc R U . . .
C27 C 0.2838(6) 0.41101(17) 0.45673(10) 0.0320(6) Uani 1 1 d . . . . .
H27A H 0.495723 0.398897 0.444859 0.048 Uiso 1 1 calc R U . . .
H27B H 0.262240 0.406707 0.497171 0.048 Uiso 1 1 calc R U . . .
H27C H 0.250396 0.469676 0.455869 0.048 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
Cu1 S1 2.2384(6) . ?
Cu1 S2 2.2324(6) . ?
Cu1 O1 1.9464(14) . ?
Cu1 O2 1.9332(14) . ?
S1 C1 1.713(2) . ?
S2 C10 1.715(2) . ?
O1 N1 1.352(2) . ?
O2 N2 1.348(2) . ?
O4 C6 1.428(2) . ?
O4 C7 1.425(2) . ?
O5 C8 1.417(3) . ?
O5 C9 1.420(3) . ?
O6 C15 1.426(2) . ?
O6 C16 1.432(3) . ?
O7 C17 1.425(3) . ?
O7 C18 1.411(3) . ?
N1 C1 1.360(2) . ?
N1 C5 1.359(2) . ?
N2 C10 1.362(2) . ?
N2 C14 1.354(3) . ?
C1 C2 1.407(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.367(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(3) . ?
C4 C5 1.372(3) . ?
C4 C6 1.512(3) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.497(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.407(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.369(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.403(3) . ?
C13 C14 1.372(3) . ?
C13 C15 1.498(3) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.500(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Cu2 S3 2.2595(5) 2_665 ?
Cu2 S3 2.2595(5) . ?
Cu2 O3 1.9250(14) 2_665 ?
Cu2 O3 1.9251(14) . ?
S3 C19 1.715(2) . ?
O3 N3 1.348(2) . ?
O8 C24 1.422(2) . ?
O8 C25 1.427(2) . ?
O9 C26 1.424(3) . ?
O9 C27 1.417(3) . ?
N3 C19 1.361(2) . ?
N3 C23 1.356(2) . ?
C19 C20 1.408(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.404(3) . ?
C22 C23 1.368(3) . ?
C22 C24 1.504(3) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.515(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
S2 Cu1 S1 95.87(2) . . ?
O1 Cu1 S1 88.11(4) . . ?
O1 Cu1 S2 171.06(5) . . ?
O2 Cu1 S1 175.80(5) . . ?
O2 Cu1 S2 87.33(4) . . ?
O2 Cu1 O1 89.09(6) . . ?
C1 S1 Cu1 95.51(7) . . ?
C10 S2 Cu1 96.76(7) . . ?
N1 O1 Cu1 115.16(11) . . ?
N2 O2 Cu1 116.84(11) . . ?
C7 O4 C6 112.46(15) . . ?
C8 O5 C9 111.57(18) . . ?
C15 O6 C16 111.09(16) . . ?
C18 O7 C17 111.48(19) . . ?
O1 N1 C1 120.97(16) . . ?
O1 N1 C5 116.65(16) . . ?
C5 N1 C1 122.38(17) . . ?
O2 N2 C10 120.73(16) . . ?
O2 N2 C14 116.87(16) . . ?
C14 N2 C10 122.39(17) . . ?
N1 C1 S1 119.47(15) . . ?
N1 C1 C2 116.94(18) . . ?
C2 C1 S1 123.59(15) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.53(19) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.90(19) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C6 121.96(18) . . ?
C5 C4 C3 117.77(18) . . ?
C5 C4 C6 120.26(18) . . ?
N1 C5 C4 121.47(18) . . ?
N1 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
O4 C6 C4 111.87(16) . . ?
O4 C6 H6A 109.2 . . ?
O4 C6 H6B 109.2 . . ?
C4 C6 H6A 109.2 . . ?
C4 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
O4 C7 H7A 109.8 . . ?
O4 C7 H7B 109.8 . . ?
O4 C7 C8 109.37(17) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
O5 C8 C7 109.37(17) . . ?
O5 C8 H8A 109.8 . . ?
O5 C8 H8B 109.8 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
O5 C9 H9A 109.5 . . ?
O5 C9 H9B 109.5 . . ?
O5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 S2 118.24(15) . . ?
N2 C10 C11 117.25(18) . . ?
C11 C10 S2 124.51(15) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.09(19) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.80(19) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C15 121.73(19) . . ?
C14 C13 C12 118.30(19) . . ?
C14 C13 C15 119.97(19) . . ?
N2 C14 C13 121.14(19) . . ?
N2 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
O6 C15 C13 108.98(17) . . ?
O6 C15 H15A 109.9 . . ?
O6 C15 H15B 109.9 . . ?
C13 C15 H15A 109.9 . . ?
C13 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
O6 C16 H16A 108.8 . . ?
O6 C16 H16B 108.8 . . ?
O6 C16 C17 113.98(19) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
O7 C17 C16 108.68(19) . . ?
O7 C17 H17A 110.0 . . ?
O7 C17 H17B 110.0 . . ?
C16 C17 H17A 110.0 . . ?
C16 C17 H17B 110.0 . . ?
H17A C17 H17B 108.3 . . ?
O7 C18 H18A 109.5 . . ?
O7 C18 H18B 109.5 . . ?
O7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S3 Cu2 S3 179.999(18) . 2_665 ?
O3 Cu2 S3 92.14(4) 2_665 . ?
O3 Cu2 S3 87.86(4) . . ?
O3 Cu2 S3 92.14(4) . 2_665 ?
O3 Cu2 S3 87.86(4) 2_665 2_665 ?
O3 Cu2 O3 180.0 2_665 . ?
C19 S3 Cu2 94.98(7) . . ?
N3 O3 Cu2 116.38(11) . . ?
C24 O8 C25 110.16(16) . . ?
C27 O9 C26 113.27(18) . . ?
O3 N3 C19 120.66(16) . . ?
O3 N3 C23 116.75(16) . . ?
C23 N3 C19 122.58(17) . . ?
N3 C19 S3 119.57(15) . . ?
N3 C19 C20 116.74(18) . . ?
C20 C19 S3 123.68(16) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.46(19) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.73(19) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C24 121.58(19) . . ?
C23 C22 C21 117.99(19) . . ?
C23 C22 C24 120.42(19) . . ?
N3 C23 C22 121.48(19) . . ?
N3 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
O8 C24 C22 109.46(17) . . ?
O8 C24 H24A 109.8 . . ?
O8 C24 H24B 109.8 . . ?
C22 C24 H24A 109.8 . . ?
C22 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
O8 C25 H25A 110.0 . . ?
O8 C25 H25B 110.0 . . ?
O8 C25 C26 108.25(18) . . ?
H25A C25 H25B 108.4 . . ?
C26 C25 H25A 110.0 . . ?
C26 C25 H25B 110.0 . . ?
O9 C26 C25 111.48(19) . . ?
O9 C26 H26A 109.3 . . ?
O9 C26 H26B 109.3 . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
O9 C27 H27A 109.5 . . ?
O9 C27 H27B 109.5 . . ?
O9 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
O4 C7 C8 O5 65.6(2) . . . . ?
O6 C16 C17 O7 73.7(2) . . . . ?
C3 C4 C6 O4 40.2(3) . . . . ?
C4 C6 O4 C7 69.2(2) . . . . ?
C5 C4 C6 O4 -140.60(19) . . . . ?
C7 C8 O5 C9 175.30(19) . . . . ?
C8 C7 O4 C6 -178.73(17) . . . . ?
C12 C13 C15 O6 75.2(2) . . . . ?
C13 C15 O6 C16 -172.65(17) . . . . ?
C14 C13 C15 O6 -104.0(2) . . . . ?
C16 C17 O7 C18 -177.51(18) . . . . ?
C17 C16 O6 C15 79.6(2) . . . . ?
O8 C25 C26 O9 -176.11(18) . . . . ?
C21 C22 C24 O8 62.8(3) . . . . ?
C22 C24 O8 C25 -176.70(18) . . . . ?
C23 C22 C24 O8 -118.5(2) . . . . ?
C25 C26 O9 C27 -72.3(3) . . . . ?
C26 C25 O8 C24 177.32(19) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
