# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

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

data_cu_a-8_auto
_database_code_depnum_ccdc_archive 'CCDC 2292685'
loop_
_audit_author_name
_audit_author_address
'Andrzej Olczak'
;Lodz University of Technology
Poland
;
_audit_update_record             
;
2023-09-04 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;
_audit_creation_date             2023-09-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec141 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C14 H15 Cl2 Cu N5 S2)'
_chemical_formula_sum            'C28 H30 Cl4 Cu2 N10 S4'
_chemical_formula_weight         903.74
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H11 N5 S2 Cl2 Cu'
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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   14.7703(5)
_cell_length_b                   9.2488(3)
_cell_length_c                   26.0606(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3560.06(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10270
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      32.0060
_cell_measurement_theta_min      3.0220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.768
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.86a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.686
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1832
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0093
0 0 1 0.0075
0 -1 0 0.1676
0 1 0 0.4201
1 0 0 0.1130
-1 0 0 0.1094
1 -2 -1 0.1273
16 0 -24 0.0813
17 0 21 0.0787

_exptl_crystal_size_max          0.588
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.017
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0002 0.0002 -1.0000 0.0075 -0.0255 0.0061
0.0002 -0.0002 1.0000 -0.0075 0.0255 -0.0061
-0.0003 -0.9990 -0.0004 -0.0064 0.0160 0.0747
0.0003 0.9990 0.0004 0.0064 -0.0160 -0.0747
0.9997 -0.0003 -0.0001 0.0459 0.0138 0.0010
-0.9997 0.0003 0.0001 -0.0459 -0.0138 -0.0010
0.9990 -1.9980 -1.0010 0.0407 0.0203 0.1565
15.7377 -0.1933 -24.0717 0.9028 -0.3920 0.1769
16.9988 -0.3875 21.1748 0.6195 0.7805 -0.0836

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            28753
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.096
_diffrn_reflns_theta_min         2.867
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      101(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  66.00   0.50   11.83    --    1.39  77.00 150.00  174
  2  ω    -15.00  66.00   0.50   11.83    --    1.39  77.00-120.00  162
  3  ω     32.00  59.00   0.50   11.83    --   -3.27  77.00   0.00   54
  4  ω    -19.00  15.00   0.50   11.83    --   -3.27  77.00   0.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0459511000
_diffrn_orient_matrix_UB_12      0.0063776000
_diffrn_orient_matrix_UB_13      -0.0075134000
_diffrn_orient_matrix_UB_21      0.0138366000
_diffrn_orient_matrix_UB_22      -0.0159981000
_diffrn_orient_matrix_UB_23      0.0254591000
_diffrn_orient_matrix_UB_31      0.0009845000
_diffrn_orient_matrix_UB_32      -0.0747618000
_diffrn_orient_matrix_UB_33      -0.0061065000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.716
_reflns_number_gt                8915
_reflns_number_total             9961
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.504(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         9961
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0404P)²+6.7643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1026
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.496(16)
 0.504(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C20A(H20A,H20B), C20(H20C,H20D)
3.b Aromatic/amide H refined with riding coordinates:
 C22A(H22A), C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A), C43A(H43A),
 C44A(H44A), C46A(H46A), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
 C43(H43), C44(H44), C46(H46)
3.c X=CH2 refined with riding coordinates:
 N4A(H4AA,H4AB), N4(H4A,H4B)
3.d Idealised Me refined as rotating group:
 C2A(H2AA,H2AB,H2AC), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1A Cu 0.26611(5) 1.22162(7) 0.43234(2) 0.00905(14) Uani 1 1 d . . . . .
Cl1A Cl 0.15124(9) 1.10290(14) 0.39510(6) 0.0158(3) Uani 1 1 d . . . . .
Cl2A Cl 0.21689(8) 1.47523(13) 0.41820(5) 0.0106(2) Uani 1 1 d . . . . .
S1A S 0.21892(9) 1.17890(16) 0.51519(5) 0.0121(3) Uani 1 1 d . . . . .
S2A S 0.32177(11) 1.26595(16) 0.61052(6) 0.0137(3) Uani 1 1 d . . . . .
N2A N 0.3908(3) 1.2661(5) 0.51885(19) 0.0084(9) Uani 1 1 d . . . . .
N3A N 0.3854(3) 1.2476(5) 0.4654(2) 0.0083(10) Uani 1 1 d . . . . .
N4A N 0.5268(3) 1.1273(5) 0.46441(18) 0.0107(9) Uani 1 1 d . . . . .
H4AA H 0.532842 1.128577 0.498000 0.013 Uiso 1 1 calc R U . . .
H4AB H 0.569033 1.087759 0.445178 0.013 Uiso 1 1 calc R U . . .
N42A N 0.3534(3) 1.1888(5) 0.37168(18) 0.0108(9) Uani 1 1 d . . . . .
N45A N 0.4911(3) 1.1542(5) 0.29920(19) 0.0139(9) Uani 1 1 d . . . . .
C1A C 0.3151(4) 1.2373(6) 0.5444(3) 0.0097(11) Uani 1 1 d . . . . .
C2A C 0.4654(4) 1.3527(6) 0.5398(2) 0.0119(10) Uani 1 1 d . . . . .
H2AA H 0.500786 1.394108 0.511610 0.018 Uiso 1 1 calc R U . . .
H2AB H 0.504559 1.290999 0.560878 0.018 Uiso 1 1 calc R U . . .
H2AC H 0.440775 1.430870 0.561046 0.018 Uiso 1 1 calc R U . . .
C4A C 0.4545(4) 1.1846(6) 0.4429(2) 0.0090(9) Uani 1 1 d . . . . .
C20A C 0.2100(4) 1.2162(6) 0.6337(2) 0.0119(11) Uani 1 1 d . . . . .
H20A H 0.165964 1.294322 0.626577 0.014 Uiso 1 1 calc R U . . .
H20B H 0.188888 1.126577 0.616725 0.014 Uiso 1 1 calc R U . . .
C21A C 0.2195(4) 1.1928(7) 0.6910(2) 0.0123(11) Uani 1 1 d . . . . .
C22A C 0.2354(4) 1.0553(7) 0.7095(2) 0.0172(12) Uani 1 1 d . . . . .
H22A H 0.241303 0.976425 0.686413 0.021 Uiso 1 1 calc R U . . .
C23A C 0.2428(4) 1.0325(7) 0.7625(3) 0.0213(13) Uani 1 1 d . . . . .
H23A H 0.253186 0.937900 0.775431 0.026 Uiso 1 1 calc R U . . .
C24A C 0.2349(4) 1.1471(8) 0.7959(2) 0.0206(13) Uani 1 1 d . . . . .
H24A H 0.239631 1.131385 0.831777 0.025 Uiso 1 1 calc R U . . .
C25A C 0.2204(5) 1.2840(8) 0.7774(3) 0.0230(15) Uani 1 1 d . . . . .
H25A H 0.215447 1.362912 0.800621 0.028 Uiso 1 1 calc R U . . .
C26A C 0.2128(4) 1.3079(7) 0.7247(3) 0.0181(12) Uani 1 1 d . . . . .
H26A H 0.203040 1.402835 0.711943 0.022 Uiso 1 1 calc R U . . .
C41A C 0.4413(4) 1.1764(6) 0.3861(2) 0.0088(9) Uani 1 1 d . . . . .
C43A C 0.3344(4) 1.1815(6) 0.3218(2) 0.0141(11) Uani 1 1 d . . . . .
H43A H 0.273283 1.187000 0.310614 0.017 Uiso 1 1 calc R U . . .
C44A C 0.4034(4) 1.1659(6) 0.2858(2) 0.0163(11) Uani 1 1 d . . . . .
H44A H 0.387989 1.163468 0.250394 0.020 Uiso 1 1 calc R U . . .
C46A C 0.5090(4) 1.1558(6) 0.3498(2) 0.0099(10) Uani 1 1 d . . . . .
H46A H 0.569573 1.142394 0.360989 0.012 Uiso 1 1 calc R U . . .
Cu1 Cu 0.48653(4) 0.75950(7) 0.56458(3) 0.00875(14) Uani 1 1 d . . . . .
Cl1 Cl 0.59485(9) 0.62599(14) 0.60327(6) 0.0143(2) Uani 1 1 d . . . . .
Cl2 Cl 0.54447(8) 1.00560(13) 0.58304(5) 0.0110(2) Uani 1 1 d . . . . .
S1 S 0.53891(9) 0.71917(16) 0.48246(5) 0.0115(3) Uani 1 1 d . . . . .
S2 S 0.43243(11) 0.77136(16) 0.38512(6) 0.0132(3) Uani 1 1 d . . . . .
N2 N 0.3620(3) 0.7663(5) 0.4760(2) 0.0090(9) Uani 1 1 d . . . . .
N3 N 0.3662(4) 0.7601(5) 0.5301(2) 0.0093(10) Uani 1 1 d . . . . .
N4 N 0.2346(3) 0.6133(5) 0.53407(18) 0.0109(9) Uani 1 1 d . . . . .
H4A H 0.228818 0.607597 0.500526 0.013 Uiso 1 1 calc R U . . .
H4B H 0.195506 0.569265 0.554185 0.013 Uiso 1 1 calc R U . . .
N42 N 0.3982(3) 0.7426(5) 0.62496(19) 0.0112(9) Uani 1 1 d . . . . .
N45 N 0.2692(3) 0.6689(5) 0.69822(18) 0.0135(9) Uani 1 1 d . . . . .
C1 C 0.4410(4) 0.7516(5) 0.4513(2) 0.0073(10) Uani 1 1 d . . . . .
C2 C 0.2799(3) 0.8312(6) 0.4525(2) 0.0110(10) Uani 1 1 d . . . . .
H2A H 0.297776 0.909181 0.429120 0.016 Uiso 1 1 calc R U . . .
H2B H 0.240791 0.870353 0.479498 0.016 Uiso 1 1 calc R U . . .
H2C H 0.246914 0.756849 0.433278 0.016 Uiso 1 1 calc R U . . .
C4 C 0.3024(3) 0.6884(5) 0.5543(2) 0.0087(10) Uani 1 1 d . . . . .
C20 C 0.5475(4) 0.7363(7) 0.3615(2) 0.0135(11) Uani 1 1 d . . . . .
H20C H 0.586667 0.822196 0.366112 0.016 Uiso 1 1 calc R U . . .
H20D H 0.575072 0.653091 0.379570 0.016 Uiso 1 1 calc R U . . .
C21 C 0.5337(4) 0.7029(7) 0.3048(2) 0.0132(11) Uani 1 1 d . . . . .
C22 C 0.5063(4) 0.5661(7) 0.2893(3) 0.0182(12) Uani 1 1 d . . . . .
H22 H 0.497716 0.491585 0.313917 0.022 Uiso 1 1 calc R U . . .
C23 C 0.4913(4) 0.5385(7) 0.2375(2) 0.0208(13) Uani 1 1 d . . . . .
H23 H 0.471765 0.445287 0.226998 0.025 Uiso 1 1 calc R U . . .
C24 C 0.5047(4) 0.6458(8) 0.2011(2) 0.0212(13) Uani 1 1 d . . . . .
H24 H 0.495029 0.625805 0.165773 0.025 Uiso 1 1 calc R U . . .
C25 C 0.5318(5) 0.7809(8) 0.2164(3) 0.0206(14) Uani 1 1 d . . . . .
H25 H 0.541155 0.854408 0.191456 0.025 Uiso 1 1 calc R U . . .
C26 C 0.5457(4) 0.8112(7) 0.2681(2) 0.0160(12) Uani 1 1 d . . . . .
H26 H 0.563444 0.905598 0.278383 0.019 Uiso 1 1 calc R U . . .
C41 C 0.3156(3) 0.6961(6) 0.6113(2) 0.0091(9) Uani 1 1 d . . . . .
C43 C 0.4157(4) 0.7562(7) 0.6751(2) 0.0151(12) Uani 1 1 d . . . . .
H43 H 0.472866 0.791507 0.686132 0.018 Uiso 1 1 calc R U . . .
C44 C 0.3496(4) 0.7185(6) 0.7116(2) 0.0134(11) Uani 1 1 d . . . . .
H44 H 0.363300 0.728927 0.746980 0.016 Uiso 1 1 calc R U . . .
C46 C 0.2519(4) 0.6577(6) 0.6481(2) 0.0121(10) Uani 1 1 d . . . . .
H46 H 0.194535 0.622653 0.637247 0.014 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
Cu1A Cl1A 2.2420(15) . ?
Cu1A Cl2A 2.4832(14) . ?
Cu1A S1A 2.3030(15) . ?
Cu1A N3A 1.976(5) . ?
Cu1A N42A 2.062(5) . ?
S1A C1A 1.699(6) . ?
S2A C1A 1.747(7) . ?
S2A C20A 1.817(6) . ?
N2A N3A 1.406(7) . ?
N2A C1A 1.328(8) . ?
N2A C2A 1.468(7) . ?
N3A C4A 1.314(7) . ?
N4A H4AA 0.8800 . ?
N4A H4AB 0.8800 . ?
N4A C4A 1.316(7) . ?
N42A C41A 1.357(7) . ?
N42A C43A 1.332(7) . ?
N45A C44A 1.347(8) . ?
N45A C46A 1.344(7) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C4A C41A 1.496(7) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.517(8) . ?
C21A C22A 1.379(8) . ?
C21A C26A 1.382(9) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.402(9) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.375(10) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.371(10) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.397(10) . ?
C26A H26A 0.9500 . ?
C41A C46A 1.391(7) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.392(8) . ?
C44A H44A 0.9500 . ?
C46A H46A 0.9500 . ?
Cu1 Cl1 2.2587(14) . ?
Cu1 Cl2 2.4789(14) . ?
Cu1 S1 2.3060(15) . ?
Cu1 N3 1.991(5) . ?
Cu1 N42 2.050(5) . ?
S1 C1 1.685(6) . ?
S2 C1 1.740(6) . ?
S2 C20 1.836(6) . ?
N2 N3 1.413(7) . ?
N2 C1 1.339(8) . ?
N2 C2 1.486(7) . ?
N3 C4 1.314(7) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N4 C4 1.328(7) . ?
N42 C41 1.342(7) . ?
N42 C43 1.338(8) . ?
N45 C44 1.320(7) . ?
N45 C46 1.336(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 C41 1.499(7) . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C21 1.522(8) . ?
C21 C22 1.390(8) . ?
C21 C26 1.397(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.371(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(9) . ?
C26 H26 0.9500 . ?
C41 C46 1.389(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.406(8) . ?
C44 H44 0.9500 . ?
C46 H46 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1A Cu1A Cl2A 100.18(5) . . ?
Cl1A Cu1A S1A 95.33(6) . . ?
S1A Cu1A Cl2A 102.28(5) . . ?
N3A Cu1A Cl1A 157.38(14) . . ?
N3A Cu1A Cl2A 102.18(14) . . ?
N3A Cu1A S1A 83.22(16) . . ?
N3A Cu1A N42A 78.2(2) . . ?
N42A Cu1A Cl1A 93.96(14) . . ?
N42A Cu1A Cl2A 102.01(14) . . ?
N42A Cu1A S1A 151.97(14) . . ?
C1A S1A Cu1A 96.4(2) . . ?
C1A S2A C20A 103.8(3) . . ?
N3A N2A C2A 118.6(5) . . ?
C1A N2A N3A 115.1(5) . . ?
C1A N2A C2A 123.7(5) . . ?
N2A N3A Cu1A 119.8(4) . . ?
C4A N3A Cu1A 116.4(4) . . ?
C4A N3A N2A 116.8(5) . . ?
H4AA N4A H4AB 120.0 . . ?
C4A N4A H4AA 120.0 . . ?
C4A N4A H4AB 120.0 . . ?
C41A N42A Cu1A 113.5(4) . . ?
C43A N42A Cu1A 128.7(4) . . ?
C43A N42A C41A 117.9(5) . . ?
C46A N45A C44A 116.3(5) . . ?
S1A C1A S2A 122.5(4) . . ?
N2A C1A S1A 122.9(5) . . ?
N2A C1A S2A 114.6(5) . . ?
N2A C2A H2AA 109.5 . . ?
N2A C2A H2AB 109.5 . . ?
N2A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
N3A C4A N4A 128.3(5) . . ?
N3A C4A C41A 111.2(5) . . ?
N4A C4A C41A 120.5(5) . . ?
S2A C20A H20A 110.5 . . ?
S2A C20A H20B 110.5 . . ?
H20A C20A H20B 108.7 . . ?
C21A C20A S2A 106.2(4) . . ?
C21A C20A H20A 110.5 . . ?
C21A C20A H20B 110.5 . . ?
C22A C21A C20A 119.4(5) . . ?
C22A C21A C26A 120.0(6) . . ?
C26A C21A C20A 120.5(5) . . ?
C21A C22A H22A 120.1 . . ?
C21A C22A C23A 119.7(6) . . ?
C23A C22A H22A 120.1 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0(6) . . ?
C24A C23A H23A 120.0 . . ?
C23A C24A H24A 119.9 . . ?
C25A C24A C23A 120.3(6) . . ?
C25A C24A H24A 119.9 . . ?
C24A C25A H25A 119.9 . . ?
C24A C25A C26A 120.2(6) . . ?
C26A C25A H25A 119.9 . . ?
C21A C26A C25A 119.8(6) . . ?
C21A C26A H26A 120.1 . . ?
C25A C26A H26A 120.1 . . ?
N42A C41A C4A 113.3(5) . . ?
N42A C41A C46A 120.7(5) . . ?
C46A C41A C4A 126.0(5) . . ?
N42A C43A H43A 119.7 . . ?
N42A C43A C44A 120.6(5) . . ?
C44A C43A H43A 119.7 . . ?
N45A C44A C43A 122.5(5) . . ?
N45A C44A H44A 118.7 . . ?
C43A C44A H44A 118.7 . . ?
N45A C46A C41A 121.9(5) . . ?
N45A C46A H46A 119.0 . . ?
C41A C46A H46A 119.0 . . ?
Cl1 Cu1 Cl2 99.83(5) . . ?
Cl1 Cu1 S1 95.06(6) . . ?
S1 Cu1 Cl2 102.29(5) . . ?
N3 Cu1 Cl1 146.63(14) . . ?
N3 Cu1 Cl2 113.14(14) . . ?
N3 Cu1 S1 83.21(16) . . ?
N3 Cu1 N42 77.2(2) . . ?
N42 Cu1 Cl1 93.80(15) . . ?
N42 Cu1 Cl2 98.08(14) . . ?
N42 Cu1 S1 156.01(14) . . ?
C1 S1 Cu1 97.5(2) . . ?
C1 S2 C20 104.3(3) . . ?
N3 N2 C2 117.7(5) . . ?
C1 N2 N3 116.0(5) . . ?
C1 N2 C2 123.6(5) . . ?
N2 N3 Cu1 119.3(4) . . ?
C4 N3 Cu1 115.0(4) . . ?
C4 N3 N2 117.9(5) . . ?
H4A N4 H4B 120.0 . . ?
C4 N4 H4A 120.0 . . ?
C4 N4 H4B 120.0 . . ?
C41 N42 Cu1 113.5(4) . . ?
C43 N42 Cu1 128.3(4) . . ?
C43 N42 C41 117.7(5) . . ?
C44 N45 C46 117.2(5) . . ?
S1 C1 S2 123.9(4) . . ?
N2 C1 S1 122.3(5) . . ?
N2 C1 S2 113.8(4) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C4 N4 127.9(5) . . ?
N3 C4 C41 111.0(5) . . ?
N4 C4 C41 121.1(5) . . ?
S2 C20 H20C 111.0 . . ?
S2 C20 H20D 111.0 . . ?
H20C C20 H20D 109.0 . . ?
C21 C20 S2 103.7(4) . . ?
C21 C20 H20C 111.0 . . ?
C21 C20 H20D 111.0 . . ?
C22 C21 C20 120.5(5) . . ?
C22 C21 C26 119.3(6) . . ?
C26 C21 C20 120.2(5) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(6) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(6) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(6) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.5(6) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.1(6) . . ?
C25 C26 H26 120.0 . . ?
N42 C41 C4 113.4(5) . . ?
N42 C41 C46 121.0(5) . . ?
C46 C41 C4 125.6(5) . . ?
N42 C43 H43 119.9 . . ?
N42 C43 C44 120.2(5) . . ?
C44 C43 H43 119.9 . . ?
N45 C44 C43 122.2(5) . . ?
N45 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
N45 C46 C41 121.7(5) . . ?
N45 C46 H46 119.1 . . ?
C41 C46 H46 119.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4A H4AA Cl2 0.88 2.50 3.300(5) 152.1 . yes
N4A H4AB Cl2A 0.88 2.37 3.199(5) 157.8 3_575 yes
C2A H2AB Cl2 0.98 2.77 3.597(6) 143.0 . yes
C20A H20A Cl2 0.99 2.82 3.787(6) 166.9 3_475 yes
C20A H20B Cl1 0.99 2.74 3.679(6) 158.5 3_465 yes
C44A H44A N45 0.95 2.69 3.421(7) 134.2 4_554 yes
C46A H46A Cl1A 0.95 2.79 3.286(5) 113.3 3_575 yes
C46A H46A Cl2A 0.95 2.85 3.752(6) 158.3 3_575 yes
N4 H4A Cl2A 0.88 2.48 3.289(5) 153.8 1_545 yes
N4 H4B Cl2 0.88 2.45 3.275(5) 155.5 3_465 yes
C2 H2A Cl1A 0.98 2.95 3.487(5) 115.9 . yes
C2 H2B S1A 0.98 3.02 3.718(6) 129.3 . yes
C2 H2C Cl2A 0.98 2.67 3.536(6) 147.3 1_545 yes
C20 H20D Cl1A 0.99 2.65 3.600(6) 160.2 3_565 yes
C46 H46 Cl2 0.95 2.88 3.813(6) 166.2 3_465 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1A S1A C1A S2A 168.6(3) . . . . ?
Cu1A S1A C1A N2A -10.7(5) . . . . ?
Cu1A N3A C4A N4A -146.1(5) . . . . ?
Cu1A N3A C4A C41A 31.0(6) . . . . ?
Cu1A N42A C41A C4A 1.8(6) . . . . ?
Cu1A N42A C41A C46A -179.2(4) . . . . ?
Cu1A N42A C43A C44A 176.7(4) . . . . ?
S2A C20A C21A C22A -94.0(6) . . . . ?
S2A C20A C21A C26A 85.8(6) . . . . ?
N2A N3A C4A N4A 4.8(8) . . . . ?
N2A N3A C4A C41A -178.1(4) . . . . ?
N3A N2A C1A S1A 1.2(7) . . . . ?
N3A N2A C1A S2A -178.2(3) . . . . ?
N3A C4A C41A N42A -20.6(7) . . . . ?
N3A C4A C41A C46A 160.5(5) . . . . ?
N4A C4A C41A N42A 156.8(5) . . . . ?
N4A C4A C41A C46A -22.2(8) . . . . ?
N42A C41A C46A N45A 3.2(8) . . . . ?
N42A C43A C44A N45A 1.6(9) . . . . ?
C1A S2A C20A C21A 162.5(4) . . . . ?
C1A N2A N3A Cu1A 12.3(6) . . . . ?
C1A N2A N3A C4A -137.6(5) . . . . ?
C2A N2A N3A Cu1A -150.1(4) . . . . ?
C2A N2A N3A C4A 60.0(6) . . . . ?
C2A N2A C1A S1A 162.5(4) . . . . ?
C2A N2A C1A S2A -16.8(7) . . . . ?
C4A C41A C46A N45A -177.9(5) . . . . ?
C20A S2A C1A S1A 1.1(4) . . . . ?
C20A S2A C1A N2A -179.5(4) . . . . ?
C20A C21A C22A C23A -179.0(5) . . . . ?
C20A C21A C26A C25A 179.1(6) . . . . ?
C21A C22A C23A C24A -0.5(9) . . . . ?
C22A C21A C26A C25A -1.2(9) . . . . ?
C22A C23A C24A C25A -0.3(10) . . . . ?
C23A C24A C25A C26A 0.4(10) . . . . ?
C24A C25A C26A C21A 0.3(10) . . . . ?
C26A C21A C22A C23A 1.3(9) . . . . ?
C41A N42A C43A C44A -1.9(8) . . . . ?
C43A N42A C41A C4A -179.4(5) . . . . ?
C43A N42A C41A C46A -0.4(8) . . . . ?
C44A N45A C46A C41A -3.4(8) . . . . ?
C46A N45A C44A C43A 1.1(9) . . . . ?
Cu1 S1 C1 S2 168.7(3) . . . . ?
Cu1 S1 C1 N2 -10.5(5) . . . . ?
Cu1 N3 C4 N4 -145.7(5) . . . . ?
Cu1 N3 C4 C41 32.5(5) . . . . ?
Cu1 N42 C41 C4 -8.7(6) . . . . ?
Cu1 N42 C41 C46 170.2(4) . . . . ?
Cu1 N42 C43 C44 -169.8(4) . . . . ?
S2 C20 C21 C22 -80.9(6) . . . . ?
S2 C20 C21 C26 96.9(6) . . . . ?
N2 N3 C4 N4 3.4(8) . . . . ?
N2 N3 C4 C41 -178.5(4) . . . . ?
N3 N2 C1 S1 3.0(7) . . . . ?
N3 N2 C1 S2 -176.2(3) . . . . ?
N3 C4 C41 N42 -14.8(6) . . . . ?
N3 C4 C41 C46 166.4(5) . . . . ?
N4 C4 C41 N42 163.6(5) . . . . ?
N4 C4 C41 C46 -15.3(8) . . . . ?
N42 C41 C46 N45 1.7(8) . . . . ?
N42 C43 C44 N45 0.0(9) . . . . ?
C1 S2 C20 C21 161.3(4) . . . . ?
C1 N2 N3 Cu1 8.8(6) . . . . ?
C1 N2 N3 C4 -139.0(5) . . . . ?
C2 N2 N3 Cu1 -153.1(4) . . . . ?
C2 N2 N3 C4 59.1(6) . . . . ?
C2 N2 C1 S1 163.7(4) . . . . ?
C2 N2 C1 S2 -15.5(7) . . . . ?
C4 C41 C46 N45 -179.5(5) . . . . ?
C20 S2 C1 S1 3.8(4) . . . . ?
C20 S2 C1 N2 -177.0(4) . . . . ?
C20 C21 C22 C23 178.0(6) . . . . ?
C20 C21 C26 C25 -179.0(6) . . . . ?
C21 C22 C23 C24 0.8(9) . . . . ?
C22 C21 C26 C25 -1.1(9) . . . . ?
C22 C23 C24 C25 -0.8(9) . . . . ?
C23 C24 C25 C26 -0.2(10) . . . . ?
C24 C25 C26 C21 1.2(9) . . . . ?
C26 C21 C22 C23 0.2(9) . . . . ?
C41 N42 C43 C44 1.8(8) . . . . ?
C43 N42 C41 C4 178.5(5) . . . . ?
C43 N42 C41 C46 -2.6(8) . . . . ?
C44 N45 C46 C41 0.1(8) . . . . ?
C46 N45 C44 C43 -1.0(8) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.407
_oxdiff_exptl_absorpt_empirical_full_min 0.515
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.496(16)
2 0.504(16)

