# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_copper_pan_sulfate
_database_code_depnum_ccdc_archive 'CCDC 2264081'
loop_
_audit_author_name
_audit_author_address
'Meriem Goudjil'
;University of Florence
Italy
;
_audit_update_record             
;
2025-12-03 deposited with the CCDC.	2026-01-26 downloaded from the CCDC.
;
_publ_section_title_             
;
Unusual Slow Magnetic Relaxation in a Sulfate-Bridged Copper (II) Complex with 1-(2-Pyridylazo)-2-Naphthol Ligand 
;

_audit_creation_date             2025-06-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
mu-sulfato-di-copper-bis-1-(2-Pyridylazo)-2-naphtholato
_chemical_formula_moiety         'C30 H24 Cu2 N6 O8 S'
_chemical_formula_sum            'C30 H24 Cu2 N6 O8 S'
_chemical_formula_weight         755.69
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.0802(3)
_cell_length_b                   29.7530(13)
_cell_length_c                   15.7206(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.991(2)
_cell_angle_gamma                90
_cell_volume                     2843.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9082
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      68.38
_cell_measurement_theta_min      2.97
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.670
_exptl_absorpt_coefficient_mu    3.108
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1200 before and 0.0759 after correction.
The Ratio of minimum to maximum transmission is 0.8890.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1536
_exptl_crystal_preparation       'Condensation Method,Magnetic properties'
_exptl_crystal_recrystallization_method 'Slow Evaporation'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47897
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.395
_diffrn_reflns_theta_min         2.970
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4607
_reflns_number_total             5229
_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       ?
_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         1.264
_refine_diff_density_min         -1.452
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         5229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.086
_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)+(0.0745P)²+8.4735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1482
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
1.b Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A), C9A(H9A), C10A(H10A), C12A(H12A),
 C13A(H13A), C14A(H14A), C15A(H15A), C4B(H4B), C5B(H5B), C6B(H6B), C7B(H7B),
 C9B(H9B), C10B(H10B), C12B(H12B), C13B(H13B), C14B(H14B), C15B(H15B)
;
_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 0.29939(9) 0.39315(2) 0.36234(3) 0.02117(17) Uani 1 1 d . . . . .
Cu2 Cu 0.28133(10) 0.34291(2) 0.64674(4) 0.02731(18) Uani 1 1 d . . . . .
S1 S 0.01024(15) 0.31700(3) 0.47943(6) 0.0198(2) Uani 1 1 d . . . . .
O1S O 0.0941(5) 0.33344(9) 0.39818(17) 0.0236(6) Uani 1 1 d . . . . .
O2S O 0.0849(5) 0.34841(10) 0.54827(18) 0.0308(7) Uani 1 1 d . . . . .
O3S O 0.0886(5) 0.27144(9) 0.49807(19) 0.0272(6) Uani 1 1 d . . . . .
O4S O -0.2335(4) 0.31702(10) 0.47594(19) 0.0286(6) Uani 1 1 d . . . . .
O1A O 0.1222(5) 0.43872(9) 0.42231(17) 0.0261(6) Uani 1 1 d . . . . .
O1B O 0.4985(5) 0.38920(9) 0.61283(17) 0.0253(6) Uani 1 1 d . . . . .
N1A N 0.4490(5) 0.36207(11) 0.2657(2) 0.0206(6) Uani 1 1 d . . . . .
N2A N 0.1288(5) 0.39047(11) 0.1941(2) 0.0217(7) Uani 1 1 d . . . . .
N3A N 0.1031(5) 0.40887(10) 0.2677(2) 0.0204(6) Uani 1 1 d . . . . .
C1A C -0.0414(7) 0.45157(13) 0.3754(3) 0.0231(8) Uani 1 1 d . . . . .
C2A C -0.0617(6) 0.43766(12) 0.2872(2) 0.0211(8) Uani 1 1 d . . . . .
C3A C -0.2383(6) 0.45384(12) 0.2323(3) 0.0221(8) Uani 1 1 d . . . . .
C4A C -0.2538(7) 0.44542(14) 0.1443(3) 0.0270(9) Uani 1 1 d . . . . .
H4A H -0.142423 0.428437 0.117468 0.032 Uiso 1 1 calc R U . . .
C5A C -0.4299(7) 0.46166(15) 0.0966(3) 0.0316(9) Uani 1 1 d . . . . .
H5A H -0.438025 0.455765 0.037225 0.038 Uiso 1 1 calc R U . . .
C6A C -0.5960(7) 0.48662(15) 0.1348(3) 0.0328(10) Uani 1 1 d . . . . .
H6A H -0.717867 0.497115 0.101809 0.039 Uiso 1 1 calc R U . . .
C7A C -0.5819(7) 0.49593(14) 0.2204(3) 0.0298(9) Uani 1 1 d . . . . .
H7A H -0.694442 0.513162 0.246024 0.036 Uiso 1 1 calc R U . . .
C8A C -0.4031(7) 0.48031(13) 0.2711(3) 0.0254(8) Uani 1 1 d . . . . .
C9A C -0.3823(7) 0.49241(13) 0.3591(3) 0.0282(9) Uani 1 1 d . . . . .
H9A H -0.495346 0.509988 0.383534 0.034 Uiso 1 1 calc R U . . .
C10A C -0.2100(7) 0.48002(13) 0.4088(3) 0.0268(9) Uani 1 1 d . . . . .
H10A H -0.200125 0.490132 0.466083 0.032 Uiso 1 1 calc R U . . .
C11A C 0.3208(6) 0.36370(13) 0.1942(2) 0.0209(8) Uani 1 1 d . . . . .
C12A C 0.3754(7) 0.34096(14) 0.1213(3) 0.0261(8) Uani 1 1 d . . . . .
H12A H 0.280642 0.341803 0.072623 0.031 Uiso 1 1 calc R U . . .
C13A C 0.5689(7) 0.31699(14) 0.1196(3) 0.0277(9) Uani 1 1 d . . . . .
H13A H 0.608443 0.300920 0.069959 0.033 Uiso 1 1 calc R U . . .
C14A C 0.7050(7) 0.31653(13) 0.1910(3) 0.0254(8) Uani 1 1 d . . . . .
H14A H 0.841693 0.301076 0.190238 0.030 Uiso 1 1 calc R U . . .
C15A C 0.6396(6) 0.33885(13) 0.2634(3) 0.0235(8) Uani 1 1 d . . . . .
H15A H 0.731353 0.337831 0.312886 0.028 Uiso 1 1 calc R U . . .
N1B N 0.0995(6) 0.30517(11) 0.7241(2) 0.0288(8) Uani 1 1 d . . . . .
N2B N 0.3910(6) 0.32568(12) 0.8195(2) 0.0287(8) Uani 1 1 d . . . . .
N3B N 0.4481(6) 0.34850(11) 0.7561(2) 0.0250(7) Uani 1 1 d . . . . .
C1B C 0.6530(7) 0.39421(12) 0.6706(3) 0.0218(8) Uani 1 1 d . . . . .
C2B C 0.6297(6) 0.37542(12) 0.7535(2) 0.0196(7) Uani 1 1 d . . . . .
C3B C 0.7851(6) 0.38489(12) 0.8215(2) 0.0202(8) Uani 1 1 d . . . . .
C4B C 0.7629(7) 0.36991(14) 0.9057(3) 0.0247(8) Uani 1 1 d . . . . .
H4B H 0.640220 0.351921 0.920405 0.031(13) Uiso 1 1 calc R . . . .
C5B C 0.9182(7) 0.38117(15) 0.9670(3) 0.0302(9) Uani 1 1 d . . . . .
H5B H 0.902083 0.370527 1.023516 0.036 Uiso 1 1 calc R U . . .
C6B C 1.0995(7) 0.40807(15) 0.9472(3) 0.0318(9) Uani 1 1 d . . . . .
H6B H 1.203391 0.416223 0.990292 0.038 Uiso 1 1 calc R U . . .
C7B C 1.1257(7) 0.42251(14) 0.8654(3) 0.0281(9) Uani 1 1 d . . . . .
H7B H 1.249669 0.440432 0.851909 0.041(15) Uiso 1 1 calc R . . . .
C8B C 0.9718(6) 0.41123(12) 0.8007(3) 0.0220(8) Uani 1 1 d . . . . .
C9B C 1.0015(7) 0.42581(13) 0.7150(3) 0.0253(8) Uani 1 1 d . . . . .
H9B H 1.132888 0.441365 0.701496 0.030 Uiso 1 1 calc R U . . .
C10B C 0.8500(7) 0.41838(13) 0.6518(3) 0.0243(8) Uani 1 1 d . . . . .
H10B H 0.874564 0.429110 0.595895 0.029 Uiso 1 1 calc R U . . .
C11B C 0.1942(7) 0.30093(14) 0.8017(3) 0.0291(9) Uani 1 1 d . . . . .
C12B C 0.1108(8) 0.27449(16) 0.8632(3) 0.0366(10) Uani 1 1 d . . . . .
H12B H 0.185776 0.271123 0.916321 0.044 Uiso 1 1 calc R U . . .
C13B C -0.0820(9) 0.25287(16) 0.8475(3) 0.0387(11) Uani 1 1 d . . . . .
H13B H -0.143981 0.234430 0.890234 0.046 Uiso 1 1 calc R U . . .
C14B C -0.1880(7) 0.25749(15) 0.7703(3) 0.0337(10) Uani 1 1 d . . . . .
H14B H -0.324910 0.243054 0.759304 0.038(14) Uiso 1 1 calc R . . . .
C15B C -0.0899(8) 0.28389(16) 0.7084(3) 0.0339(10) Uani 1 1 d . . . . .
H15B H -0.159180 0.286780 0.654004 0.041 Uiso 1 1 calc R U . . .
O1W O 0.5345(5) 0.38934(10) 0.44571(17) 0.0258(6) Uani 1 1 d . . . . .
H1WA H 0.582961 0.361841 0.448100 0.039 Uiso 1 1 d R U . . .
H1WB H 0.483182 0.394432 0.496120 0.039 Uiso 1 1 d R U . . .
O2W O 0.4682(5) 0.28271(11) 0.59103(19) 0.0328(7) Uani 1 1 d . . . . .
H2WA H 0.378049 0.266323 0.560407 0.049 Uiso 1 1 d R U . . .
H2WB H 0.564711 0.292342 0.554860 0.049 Uiso 1 1 d 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 O1S 2.249(3) . ?
Cu1 O1A 1.981(3) . ?
Cu1 N1A 2.010(3) . ?
Cu1 N3A 1.949(3) . ?
Cu1 O1W 1.926(3) . ?
Cu2 O2S 1.946(3) . ?
Cu2 O1B 1.987(3) . ?
Cu2 N1B 2.002(4) . ?
Cu2 N3B 1.988(4) . ?
Cu2 O2W 2.302(3) . ?
S1 O1S 1.467(3) . ?
S1 O2S 1.495(3) . ?
S1 O3S 1.465(3) . ?
S1 O4S 1.482(3) . ?
O1A C1A 1.286(5) . ?
O1B C1B 1.304(5) . ?
N1A C11A 1.357(5) . ?
N1A C15A 1.351(5) . ?
N2A N3A 1.292(5) . ?
N2A C11A 1.413(5) . ?
N3A C2A 1.357(5) . ?
C1A C2A 1.450(5) . ?
C1A C10A 1.436(6) . ?
C2A C3A 1.449(5) . ?
C3A C4A 1.408(6) . ?
C3A C8A 1.420(6) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.384(6) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.397(7) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.375(7) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.415(6) . ?
C8A C9A 1.433(6) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.348(6) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.377(6) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.376(6) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.383(6) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.382(6) . ?
C15A H15A 0.9500 . ?
N1B C11B 1.346(6) . ?
N1B C15B 1.333(6) . ?
N2B N3B 1.259(5) . ?
N2B C11B 1.429(5) . ?
N3B C2B 1.365(5) . ?
C1B C2B 1.427(5) . ?
C1B C10B 1.432(6) . ?
C2B C3B 1.443(5) . ?
C3B C4B 1.404(6) . ?
C3B C8B 1.422(5) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.379(6) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.401(6) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.368(7) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.411(6) . ?
C8B C9B 1.430(6) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.360(6) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.352(7) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.356(7) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.372(7) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.393(7) . ?
C15B H15B 0.9500 . ?
O1W H1WA 0.8702 . ?
O1W H1WB 0.8700 . ?
O2W H2WA 0.8723 . ?
O2W H2WB 0.8725 . ?

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
O1A Cu1 O1S 96.47(11) . . ?
O1A Cu1 N1A 158.74(13) . . ?
N1A Cu1 O1S 94.95(12) . . ?
N3A Cu1 O1S 92.61(12) . . ?
N3A Cu1 O1A 82.43(12) . . ?
N3A Cu1 N1A 79.18(13) . . ?
O1W Cu1 O1S 101.05(11) . . ?
O1W Cu1 O1A 96.89(12) . . ?
O1W Cu1 N1A 98.46(13) . . ?
O1W Cu1 N3A 166.30(13) . . ?
O2S Cu2 O1B 97.45(13) . . ?
O2S Cu2 N1B 101.09(16) . . ?
O2S Cu2 N3B 167.96(13) . . ?
O2S Cu2 O2W 93.61(12) . . ?
O1B Cu2 N1B 158.16(14) . . ?
O1B Cu2 N3B 80.95(12) . . ?
O1B Cu2 O2W 95.89(12) . . ?
N1B Cu2 O2W 94.36(13) . . ?
N3B Cu2 N1B 78.50(15) . . ?
N3B Cu2 O2W 98.42(12) . . ?
O1S S1 O2S 108.43(18) . . ?
O1S S1 O4S 109.27(17) . . ?
O3S S1 O1S 111.46(17) . . ?
O3S S1 O2S 109.89(17) . . ?
O3S S1 O4S 109.22(17) . . ?
O4S S1 O2S 108.52(18) . . ?
S1 O1S Cu1 133.17(17) . . ?
S1 O2S Cu2 134.27(18) . . ?
C1A O1A Cu1 110.6(2) . . ?
C1B O1B Cu2 111.5(2) . . ?
C11A N1A Cu1 110.4(3) . . ?
C15A N1A Cu1 131.0(3) . . ?
C15A N1A C11A 118.5(3) . . ?
N3A N2A C11A 110.5(3) . . ?
N2A N3A Cu1 120.0(3) . . ?
N2A N3A C2A 124.9(3) . . ?
C2A N3A Cu1 115.0(3) . . ?
O1A C1A C2A 121.0(4) . . ?
O1A C1A C10A 121.0(4) . . ?
C10A C1A C2A 117.9(4) . . ?
N3A C2A C1A 110.2(3) . . ?
N3A C2A C3A 128.1(4) . . ?
C3A C2A C1A 121.7(4) . . ?
C4A C3A C2A 124.3(4) . . ?
C4A C3A C8A 119.0(4) . . ?
C8A C3A C2A 116.7(4) . . ?
C3A C4A H4A 119.7 . . ?
C5A C4A C3A 120.6(4) . . ?
C5A C4A H4A 119.7 . . ?
C4A C5A H5A 119.7 . . ?
C4A C5A C6A 120.7(4) . . ?
C6A C5A H5A 119.7 . . ?
C5A C6A H6A 120.2 . . ?
C7A C6A C5A 119.6(4) . . ?
C7A C6A H6A 120.2 . . ?
C6A C7A H7A 119.4 . . ?
C6A C7A C8A 121.2(4) . . ?
C8A C7A H7A 119.4 . . ?
C3A C8A C9A 120.2(4) . . ?
C7A C8A C3A 118.8(4) . . ?
C7A C8A C9A 121.0(4) . . ?
C8A C9A H9A 118.5 . . ?
C10A C9A C8A 123.1(4) . . ?
C10A C9A H9A 118.5 . . ?
C1A C10A H10A 119.9 . . ?
C9A C10A C1A 120.1(4) . . ?
C9A C10A H10A 119.9 . . ?
N1A C11A N2A 118.9(3) . . ?
N1A C11A C12A 121.9(4) . . ?
C12A C11A N2A 119.1(3) . . ?
C11A C12A H12A 120.4 . . ?
C13A C12A C11A 119.3(4) . . ?
C13A C12A H12A 120.4 . . ?
C12A C13A H13A 120.3 . . ?
C12A C13A C14A 119.3(4) . . ?
C14A C13A H13A 120.3 . . ?
C13A C14A H14A 120.4 . . ?
C15A C14A C13A 119.1(4) . . ?
C15A C14A H14A 120.4 . . ?
N1A C15A C14A 121.8(4) . . ?
N1A C15A H15A 119.1 . . ?
C14A C15A H15A 119.1 . . ?
C11B N1B Cu2 111.8(3) . . ?
C15B N1B Cu2 129.7(3) . . ?
C15B N1B C11B 118.5(4) . . ?
N3B N2B C11B 111.4(4) . . ?
N2B N3B Cu2 119.7(3) . . ?
N2B N3B C2B 125.1(4) . . ?
C2B N3B Cu2 115.1(3) . . ?
O1B C1B C2B 120.6(3) . . ?
O1B C1B C10B 120.6(4) . . ?
C2B C1B C10B 118.8(4) . . ?
N3B C2B C1B 110.5(3) . . ?
N3B C2B C3B 127.7(4) . . ?
C1B C2B C3B 121.7(3) . . ?
C4B C3B C2B 124.3(4) . . ?
C4B C3B C8B 118.8(4) . . ?
C8B C3B C2B 116.9(4) . . ?
C3B C4B H4B 119.8 . . ?
C5B C4B C3B 120.4(4) . . ?
C5B C4B H4B 119.8 . . ?
C4B C5B H5B 119.5 . . ?
C4B C5B C6B 121.0(4) . . ?
C6B C5B H5B 119.5 . . ?
C5B C6B H6B 120.2 . . ?
C7B C6B C5B 119.6(4) . . ?
C7B C6B H6B 120.2 . . ?
C6B C7B H7B 119.5 . . ?
C6B C7B C8B 121.1(4) . . ?
C8B C7B H7B 119.5 . . ?
C3B C8B C9B 119.9(4) . . ?
C7B C8B C3B 119.1(4) . . ?
C7B C8B C9B 120.9(4) . . ?
C8B C9B H9B 118.6 . . ?
C10B C9B C8B 122.9(4) . . ?
C10B C9B H9B 118.6 . . ?
C1B C10B H10B 120.3 . . ?
C9B C10B C1B 119.3(4) . . ?
C9B C10B H10B 120.3 . . ?
N1B C11B N2B 118.2(4) . . ?
N1B C11B C12B 122.9(4) . . ?
C12B C11B N2B 118.9(4) . . ?
C11B C12B H12B 120.7 . . ?
C11B C12B C13B 118.7(5) . . ?
C13B C12B H12B 120.7 . . ?
C12B C13B H13B 119.8 . . ?
C12B C13B C14B 120.3(4) . . ?
C14B C13B H13B 119.8 . . ?
C13B C14B H14B 120.8 . . ?
C13B C14B C15B 118.4(4) . . ?
C15B C14B H14B 120.8 . . ?
N1B C15B C14B 121.1(4) . . ?
N1B C15B H15B 119.4 . . ?
C14B C15B H15B 119.4 . . ?
Cu1 O1W H1WA 109.4 . . ?
Cu1 O1W H1WB 109.6 . . ?
H1WA O1W H1WB 104.5 . . ?
Cu2 O2W H2WA 109.6 . . ?
Cu2 O2W H2WB 109.5 . . ?
H2WA O2W H2WB 104.3 . . ?

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 O1A C1A C2A -8.0(4) . . . . ?
Cu1 O1A C1A C10A 171.8(3) . . . . ?
Cu1 N1A C11A N2A 8.3(4) . . . . ?
Cu1 N1A C11A C12A -173.3(3) . . . . ?
Cu1 N1A C15A C14A 174.3(3) . . . . ?
Cu1 N3A C2A C1A 3.1(4) . . . . ?
Cu1 N3A C2A C3A -176.8(3) . . . . ?
Cu2 O1B C1B C2B -13.0(4) . . . . ?
Cu2 O1B C1B C10B 166.5(3) . . . . ?
Cu2 N1B C11B N2B 5.0(5) . . . . ?
Cu2 N1B C11B C12B -175.3(3) . . . . ?
Cu2 N1B C15B C14B 177.4(3) . . . . ?
Cu2 N3B C2B C1B 1.2(4) . . . . ?
Cu2 N3B C2B C3B -178.2(3) . . . . ?
O1S S1 O2S Cu2 -114.5(3) . . . . ?
O2S S1 O1S Cu1 -0.1(3) . . . . ?
O3S S1 O1S Cu1 -121.1(2) . . . . ?
O3S S1 O2S Cu2 7.5(3) . . . . ?
O4S S1 O1S Cu1 118.0(2) . . . . ?
O4S S1 O2S Cu2 126.9(3) . . . . ?
O1A C1A C2A N3A 3.5(5) . . . . ?
O1A C1A C2A C3A -176.6(4) . . . . ?
O1A C1A C10A C9A -178.7(4) . . . . ?
O1B C1B C2B N3B 8.1(5) . . . . ?
O1B C1B C2B C3B -172.5(3) . . . . ?
O1B C1B C10B C9B 175.4(4) . . . . ?
N1A C11A C12A C13A -2.1(6) . . . . ?
N2A N3A C2A C1A 179.6(3) . . . . ?
N2A N3A C2A C3A -0.3(6) . . . . ?
N2A C11A C12A C13A 176.2(4) . . . . ?
N3A N2A C11A N1A -2.1(5) . . . . ?
N3A N2A C11A C12A 179.5(3) . . . . ?
N3A C2A C3A C4A -7.1(6) . . . . ?
N3A C2A C3A C8A 173.7(4) . . . . ?
C1A C2A C3A C4A 173.0(4) . . . . ?
C1A C2A C3A C8A -6.2(5) . . . . ?
C2A C1A C10A C9A 1.1(6) . . . . ?
C2A C3A C4A C5A 179.1(4) . . . . ?
C2A C3A C8A C7A -178.4(3) . . . . ?
C2A C3A C8A C9A 4.2(5) . . . . ?
C3A C4A C5A C6A -0.1(7) . . . . ?
C3A C8A C9A C10A 0.4(6) . . . . ?
C4A C3A C8A C7A 2.4(6) . . . . ?
C4A C3A C8A C9A -175.0(4) . . . . ?
C4A C5A C6A C7A 1.3(7) . . . . ?
C5A C6A C7A C8A -0.6(6) . . . . ?
C6A C7A C8A C3A -1.2(6) . . . . ?
C6A C7A C8A C9A 176.1(4) . . . . ?
C7A C8A C9A C10A -176.9(4) . . . . ?
C8A C3A C4A C5A -1.7(6) . . . . ?
C8A C9A C10A C1A -3.1(6) . . . . ?
C10A C1A C2A N3A -176.3(3) . . . . ?
C10A C1A C2A C3A 3.7(6) . . . . ?
C11A N1A C15A C14A -0.8(6) . . . . ?
C11A N2A N3A Cu1 -5.9(4) . . . . ?
C11A N2A N3A C2A 177.7(3) . . . . ?
C11A C12A C13A C14A -0.5(6) . . . . ?
C12A C13A C14A C15A 2.3(6) . . . . ?
C13A C14A C15A N1A -1.7(6) . . . . ?
C15A N1A C11A N2A -175.6(3) . . . . ?
C15A N1A C11A C12A 2.7(6) . . . . ?
N1B C11B C12B C13B -3.1(7) . . . . ?
N2B N3B C2B C1B 176.4(4) . . . . ?
N2B N3B C2B C3B -3.0(6) . . . . ?
N2B C11B C12B C13B 176.7(4) . . . . ?
N3B N2B C11B N1B -0.4(5) . . . . ?
N3B N2B C11B C12B 179.8(4) . . . . ?
N3B C2B C3B C4B -5.2(6) . . . . ?
N3B C2B C3B C8B 174.9(4) . . . . ?
C1B C2B C3B C4B 175.5(4) . . . . ?
C1B C2B C3B C8B -4.4(5) . . . . ?
C2B C1B C10B C9B -5.1(6) . . . . ?
C2B C3B C4B C5B -179.0(4) . . . . ?
C2B C3B C8B C7B 178.3(3) . . . . ?
C2B C3B C8B C9B -1.9(5) . . . . ?
C3B C4B C5B C6B 0.7(7) . . . . ?
C3B C8B C9B C10B 4.8(6) . . . . ?
C4B C3B C8B C7B -1.7(6) . . . . ?
C4B C3B C8B C9B 178.2(4) . . . . ?
C4B C5B C6B C7B -1.6(7) . . . . ?
C5B C6B C7B C8B 0.8(7) . . . . ?
C6B C7B C8B C3B 0.8(6) . . . . ?
C6B C7B C8B C9B -179.0(4) . . . . ?
C7B C8B C9B C10B -175.3(4) . . . . ?
C8B C3B C4B C5B 0.9(6) . . . . ?
C8B C9B C10B C1B -1.2(6) . . . . ?
C10B C1B C2B N3B -171.4(3) . . . . ?
C10B C1B C2B C3B 8.0(6) . . . . ?
C11B N1B C15B C14B -0.5(6) . . . . ?
C11B N2B N3B Cu2 -4.7(4) . . . . ?
C11B N2B N3B C2B -179.7(4) . . . . ?
C11B C12B C13B C14B 0.7(7) . . . . ?
C12B C13B C14B C15B 1.6(7) . . . . ?
C13B C14B C15B N1B -1.7(6) . . . . ?
C15B N1B C11B N2B -176.8(4) . . . . ?
C15B N1B C11B C12B 3.0(6) . . . . ?

_olex2_exptl_crystal_mounting_method CryoLoop
_olex2_submission_special_instructions 'No special instructions were received'
