# Electronic Supplementary Material (ESI) for Nanoscale.
# 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_tx15462_auto
_database_code_depnum_ccdc_archive 'CCDC 2346239'
loop_
_audit_author_name
_audit_author_address
'Zhixun Luo'
;Institute of Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-04-07 deposited with the CCDC.	2024-07-12 downloaded from the CCDC.
;
_audit_creation_date             2024-03-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H54 Cu6 N12 S6'
_chemical_formula_sum            'C42 H54 Cu6 N12 S6'
_chemical_formula_weight         1300.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOPClSAuCu
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'
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                   11.88670(14)
_cell_length_b                   13.06844(17)
_cell_length_c                   16.4807(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.3973(11)
_cell_angle_gamma                90
_cell_volume                     2525.76(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10120
_cell_measurement_temperature    170.0(4)
_cell_measurement_theta_max      76.3600
_cell_measurement_theta_min      4.2270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.426
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.485
_diffrn_reflns_theta_min         4.273
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.0(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     76.00 110.00   0.50    0.20    --  108.85-125.00-180.00   68
  2  ω     64.00  90.00   0.50    0.20    --  108.85-125.00-150.00   52
  3  ω    -13.00  78.00   0.50    0.05    --   46.54-100.00  60.00  182
  4  ω     70.00 101.00   0.50    0.20    --  108.85-100.00  60.00   62
  5  ω     40.00 108.00   0.50    0.20    --  108.85 -77.00  60.00  136
  6  ω     37.00  73.00   0.50    0.20    --  108.85 -61.00  60.00   72
  7  ω     42.00  67.00   0.50    0.20    --  108.85 -61.00 120.00   50
  8  ω     38.00  69.00   0.50    0.20    --  108.85 -61.00 150.00   62
  9  ω    144.00 178.00   0.50    0.20    --  108.85  15.00 150.00   68
 10  ω     92.00 169.00   0.50    0.20    --  108.85 100.00 165.00  154
 11  ω     92.00 178.00   0.50    0.20    --  108.85  61.00 120.00  172
 12  ω     91.00 126.00   0.50    0.20    --  108.85  15.00 150.00   70
 13  ω     24.00 118.00   0.50    0.05    --   46.54  77.00 150.00  188
 14  ω    -23.00   3.00   0.50    0.05    --  -46.54  19.00-180.00   52
 15  ω    -66.00 -36.00   0.50    0.20    -- -104.50  61.00-180.00   60
 16  ω    -61.00 -34.00   0.50    0.20    -- -104.50  61.00-120.00   54
 17  ω    -62.00 -34.00   0.50    0.20    -- -104.50  61.00 -60.00   56
 18  ω    -64.00 -31.00   0.50    0.20    -- -104.50  61.00 -30.00   66
 19  ω    -68.00 -35.00   0.50    0.20    -- -104.50  61.00   0.00   66
 20  ω    -66.00 -40.00   0.50    0.20    -- -104.50  61.00  30.00   52
 21  ω    -39.00  25.00   0.50    0.05    --  -46.54  38.00 -60.00  128
 22  ω   -132.00-100.00   0.50    0.20    -- -104.50 -30.00  60.00   64
 23  ω   -162.00-136.00   0.50    0.20    -- -104.50 -30.00  60.00   52
 24  ω   -154.00-129.00   0.50    0.20    -- -104.50-100.00  60.00   50
 25  ω    -29.00  -4.00   0.50    0.05    --  -46.54 100.00 165.00   50
 26  ω    -94.00 -69.00   0.50    0.20    -- -104.50 100.00 165.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0263590000
_diffrn_orient_matrix_UB_12      0.0442223000
_diffrn_orient_matrix_UB_13      0.0876986000
_diffrn_orient_matrix_UB_21      0.0524918000
_diffrn_orient_matrix_UB_22      -0.1030411000
_diffrn_orient_matrix_UB_23      0.0317227000
_diffrn_orient_matrix_UB_31      0.1175387000
_diffrn_orient_matrix_UB_32      0.0363450000
_diffrn_orient_matrix_UB_33      -0.0166022000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4575
_reflns_number_total             5169
_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       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.00015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         5169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.053
_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)+(0.0444P)²+0.9067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0885
_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:
 C5(H5A,H5B), C6(H6A,H6B), C12(H12A,H12B), C13(H13A,H13B), C19(H19A,H19B),
 C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C9(H9), C11(H11), C16(H16), C18(H18)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C)
;
_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
Cu1 Cu 0.64693(3) 0.56866(3) 0.02173(2) 0.02867(10) Uani 1 1 d . . . . .
Cu2 Cu 0.56185(3) 0.40135(3) 0.09140(2) 0.02803(10) Uani 1 1 d . . . . .
Cu3 Cu 0.44064(3) 0.57446(3) 0.09533(2) 0.02843(10) Uani 1 1 d . . . . .
S1 S 0.70541(4) 0.50197(4) 0.14718(3) 0.02843(13) Uani 1 1 d . . . . .
S2 S 0.41100(4) 0.71095(4) 0.00930(3) 0.02865(13) Uani 1 1 d . . . . .
S3 S 0.29771(4) 0.46378(4) 0.10074(3) 0.02824(13) Uani 1 1 d . . . . .
N1 N 0.45719(15) 0.32504(15) 0.15737(11) 0.0280(4) Uani 1 1 d . . . . .
N2 N 0.27151(17) 0.29578(17) 0.18706(14) 0.0364(5) Uani 1 1 d . . . . .
N3 N 0.54878(16) 0.62530(15) 0.19657(11) 0.0279(4) Uani 1 1 d . . . . .
N4 N 0.73478(17) 0.62700(19) 0.27461(13) 0.0374(5) Uani 1 1 d . . . . .
N5 N 0.63858(16) 0.72463(15) 0.03227(12) 0.0301(4) Uani 1 1 d . . . . .
N6 N 0.53576(18) 0.88068(16) 0.02480(14) 0.0347(4) Uani 1 1 d . . . . .
C1 C 0.34700(19) 0.35114(18) 0.15435(13) 0.0277(4) Uani 1 1 d . . . . .
C2 C 0.3098(2) 0.2083(2) 0.22488(17) 0.0379(5) Uani 1 1 d . . . . .
H2 H 0.257621 0.168242 0.249281 0.045 Uiso 1 1 calc R U . . .
C3 C 0.4207(2) 0.17327(19) 0.23039(14) 0.0320(5) Uani 1 1 d . . . . .
C4 C 0.49217(19) 0.23684(18) 0.19496(13) 0.0286(5) Uani 1 1 d . . . . .
H4 H 0.569575 0.217148 0.197368 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4631(2) 0.0721(2) 0.26683(15) 0.0354(5) Uani 1 1 d . . . . .
H5A H 0.411350 0.047499 0.304018 0.043 Uiso 1 1 calc R U . . .
H5B H 0.539813 0.081264 0.299813 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4690(2) -0.0082(2) 0.19944(15) 0.0360(5) Uani 1 1 d . . . . .
H6A H 0.507899 0.022074 0.156393 0.043 Uiso 1 1 calc R U . . .
H6B H 0.515274 -0.067000 0.223661 0.043 Uiso 1 1 calc R U . . .
C7 C 0.3519(3) -0.0464(2) 0.16000(18) 0.0452(6) Uani 1 1 d . . . . .
H7A H 0.360371 -0.096772 0.117339 0.068 Uiso 1 1 calc R U . . .
H7B H 0.306066 0.011313 0.135239 0.068 Uiso 1 1 calc R U . . .
H7C H 0.313943 -0.078410 0.202014 0.068 Uiso 1 1 calc R U . . .
C8 C 0.54098(19) 0.77863(18) 0.02392(13) 0.0272(4) Uani 1 1 d . . . . .
C9 C 0.6346(2) 0.93117(19) 0.03570(16) 0.0347(5) Uani 1 1 d . . . . .
H9 H 0.632465 1.003821 0.036714 0.042 Uiso 1 1 calc R U . . .
C10 C 0.7409(2) 0.88325(19) 0.04569(14) 0.0308(5) Uani 1 1 d . . . . .
C11 C 0.7361(2) 0.77741(19) 0.04245(15) 0.0330(5) Uani 1 1 d . . . . .
H11 H 0.805687 0.740435 0.047750 0.040 Uiso 1 1 calc R U . . .
C12 C 0.8520(2) 0.94039(19) 0.05775(15) 0.0350(5) Uani 1 1 d . . . . .
H12A H 0.836039 1.014783 0.055442 0.042 Uiso 1 1 calc R U . . .
H12B H 0.893442 0.923542 0.012043 0.042 Uiso 1 1 calc R U . . .
C13 C 0.9280(2) 0.9155(2) 0.13919(16) 0.0386(6) Uani 1 1 d . . . . .
H13A H 0.890546 0.939604 0.185114 0.046 Uiso 1 1 calc R U . . .
H13B H 0.937389 0.840424 0.144367 0.046 Uiso 1 1 calc R U . . .
C14 C 1.0451(2) 0.9654(3) 0.14573(18) 0.0463(6) Uani 1 1 d . . . . .
H14A H 1.085202 0.937173 0.103358 0.070 Uiso 1 1 calc R U . . .
H14B H 1.089279 0.951722 0.200210 0.070 Uiso 1 1 calc R U . . .
H14C H 1.035972 1.039477 0.137824 0.070 Uiso 1 1 calc R U . . .
C15 C 0.65734(18) 0.59359(18) 0.21252(13) 0.0268(4) Uani 1 1 d . . . . .
C16 C 0.51594(19) 0.69624(18) 0.24720(14) 0.0290(4) Uani 1 1 d . . . . .
H16 H 0.439880 0.721098 0.236018 0.035 Uiso 1 1 calc R U . . .
C17 C 0.5880(2) 0.73443(19) 0.31465(14) 0.0300(5) Uani 1 1 d . . . . .
C18 C 0.6990(2) 0.6965(2) 0.32464(15) 0.0376(6) Uani 1 1 d . . . . .
H18 H 0.752418 0.721267 0.369529 0.045 Uiso 1 1 calc R U . . .
C19 C 0.5516(2) 0.8111(2) 0.37345(15) 0.0338(5) Uani 1 1 d . . . . .
H19A H 0.473225 0.834655 0.351885 0.041 Uiso 1 1 calc R U . . .
H19B H 0.602713 0.871333 0.376947 0.041 Uiso 1 1 calc R U . . .
C20 C 0.5544(3) 0.7668(2) 0.45920(16) 0.0461(7) Uani 1 1 d . . . . .
H20A H 0.496854 0.711606 0.456676 0.055 Uiso 1 1 calc R U . . .
H20B H 0.630316 0.736140 0.478173 0.055 Uiso 1 1 calc R U . . .
C21 C 0.5306(3) 0.8470(3) 0.52085(19) 0.0531(8) Uani 1 1 d . . . . .
H21A H 0.457369 0.880214 0.500863 0.080 Uiso 1 1 calc R U . . .
H21B H 0.591454 0.898374 0.527540 0.080 Uiso 1 1 calc R U . . .
H21C H 0.527522 0.814216 0.573920 0.080 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 Cu2 2.7388(5) . ?
Cu1 Cu2 2.8771(5) 3_665 ?
Cu1 Cu3 2.9088(5) . ?
Cu1 Cu3 2.7654(5) 3_665 ?
Cu1 S1 2.2468(6) . ?
Cu1 S3 2.2629(6) 3_665 ?
Cu1 N5 2.050(2) . ?
Cu2 Cu3 2.6887(5) . ?
Cu2 S1 2.2302(6) . ?
Cu2 S2 2.2775(6) 3_665 ?
Cu2 N1 2.0411(19) . ?
Cu3 S2 2.2700(6) . ?
Cu3 S3 2.2441(6) . ?
Cu3 N3 2.0438(18) . ?
S1 C15 1.767(2) . ?
S2 C8 1.762(2) . ?
S3 C1 1.767(2) . ?
N1 C1 1.347(3) . ?
N1 C4 1.342(3) . ?
N2 C1 1.333(3) . ?
N2 C2 1.345(3) . ?
N3 C15 1.340(3) . ?
N3 C16 1.347(3) . ?
N4 C15 1.333(3) . ?
N4 C18 1.342(3) . ?
N5 C8 1.346(3) . ?
N5 C11 1.335(3) . ?
N6 C8 1.335(3) . ?
N6 C9 1.333(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(3) . ?
C3 C4 1.384(3) . ?
C3 C5 1.504(3) . ?
C4 H4 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.538(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.521(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.397(3) . ?
C10 C11 1.385(3) . ?
C10 C12 1.501(4) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.526(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.525(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C17 1.381(3) . ?
C17 C18 1.394(4) . ?
C17 C19 1.506(3) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.523(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.519(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
Cu2 Cu1 Cu2 92.407(14) . 3_665 ?
Cu2 Cu1 Cu3 56.762(12) . . ?
Cu2 Cu1 Cu3 64.532(11) 3_665 . ?
Cu2 Cu1 Cu3 68.274(13) . 3_665 ?
Cu3 Cu1 Cu2 56.873(11) 3_665 3_665 ?
Cu3 Cu1 Cu3 93.533(13) 3_665 . ?
S1 Cu1 Cu2 138.91(2) . 3_665 ?
S1 Cu1 Cu2 52.009(17) . . ?
S1 Cu1 Cu3 113.84(2) . 3_665 ?
S1 Cu1 Cu3 77.387(18) . . ?
S1 Cu1 S3 131.06(2) . 3_665 ?
S3 Cu1 Cu2 113.92(2) 3_665 . ?
S3 Cu1 Cu2 78.066(17) 3_665 3_665 ?
S3 Cu1 Cu3 51.847(17) 3_665 3_665 ?
S3 Cu1 Cu3 139.87(2) 3_665 . ?
N5 Cu1 Cu2 137.07(6) . . ?
N5 Cu1 Cu2 82.58(5) . 3_665 ?
N5 Cu1 Cu3 83.28(6) . . ?
N5 Cu1 Cu3 135.55(6) . 3_665 ?
N5 Cu1 S1 108.65(6) . . ?
N5 Cu1 S3 106.68(6) . 3_665 ?
Cu1 Cu2 Cu1 87.592(14) . 3_665 ?
Cu3 Cu2 Cu1 64.807(13) . . ?
Cu3 Cu2 Cu1 59.469(11) . 3_665 ?
S1 Cu2 Cu1 52.558(17) . . ?
S1 Cu2 Cu1 135.05(2) . 3_665 ?
S1 Cu2 Cu3 82.585(19) . . ?
S1 Cu2 S2 119.36(2) . 3_665 ?
S2 Cu2 Cu1 79.947(17) 3_665 3_665 ?
S2 Cu2 Cu1 95.91(2) 3_665 . ?
S2 Cu2 Cu3 134.43(2) 3_665 . ?
N1 Cu2 Cu1 82.85(5) . 3_665 ?
N1 Cu2 Cu1 155.82(6) . . ?
N1 Cu2 Cu3 91.30(6) . . ?
N1 Cu2 S1 124.09(6) . . ?
N1 Cu2 S2 104.15(6) . 3_665 ?
Cu1 Cu3 Cu1 86.466(13) 3_665 . ?
Cu2 Cu3 Cu1 63.657(12) . 3_665 ?
Cu2 Cu3 Cu1 58.431(12) . . ?
S2 Cu3 Cu1 79.366(18) . . ?
S2 Cu3 Cu1 95.358(19) . 3_665 ?
S2 Cu3 Cu2 132.48(2) . . ?
S3 Cu3 Cu1 134.03(2) . . ?
S3 Cu3 Cu1 52.457(16) . 3_665 ?
S3 Cu3 Cu2 82.573(19) . . ?
S3 Cu3 S2 119.34(2) . . ?
N3 Cu3 Cu1 83.59(5) . . ?
N3 Cu3 Cu1 154.72(6) . 3_665 ?
N3 Cu3 Cu2 91.44(6) . . ?
N3 Cu3 S2 105.50(6) . . ?
N3 Cu3 S3 123.80(6) . . ?
Cu2 S1 Cu1 75.43(2) . . ?
C15 S1 Cu1 102.46(8) . . ?
C15 S1 Cu2 110.42(8) . . ?
Cu3 S2 Cu2 85.57(2) . 3_665 ?
C8 S2 Cu2 101.40(7) . 3_665 ?
C8 S2 Cu3 105.41(8) . . ?
Cu3 S3 Cu1 75.70(2) . 3_665 ?
C1 S3 Cu1 99.73(7) . 3_665 ?
C1 S3 Cu3 111.44(8) . . ?
C1 N1 Cu2 122.03(16) . . ?
C4 N1 Cu2 119.71(15) . . ?
C4 N1 C1 117.4(2) . . ?
C1 N2 C2 116.7(2) . . ?
C15 N3 Cu3 121.12(15) . . ?
C15 N3 C16 117.29(19) . . ?
C16 N3 Cu3 121.48(15) . . ?
C15 N4 C18 116.4(2) . . ?
C8 N5 Cu1 124.45(16) . . ?
C11 N5 Cu1 118.12(15) . . ?
C11 N5 C8 117.3(2) . . ?
C9 N6 C8 117.0(2) . . ?
N1 C1 S3 118.08(17) . . ?
N2 C1 S3 117.66(17) . . ?
N2 C1 N1 124.2(2) . . ?
N2 C2 H2 118.0 . . ?
N2 C2 C3 123.9(2) . . ?
C3 C2 H2 118.0 . . ?
C2 C3 C5 124.8(2) . . ?
C4 C3 C2 114.7(2) . . ?
C4 C3 C5 120.5(2) . . ?
N1 C4 C3 123.0(2) . . ?
N1 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
C3 C5 H5A 109.4 . . ?
C3 C5 H5B 109.4 . . ?
C3 C5 C6 111.3(2) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 C5 112.7(2) . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N5 C8 S2 118.22(17) . . ?
N6 C8 S2 117.48(17) . . ?
N6 C8 N5 124.3(2) . . ?
N6 C9 H9 118.2 . . ?
N6 C9 C10 123.7(2) . . ?
C10 C9 H9 118.2 . . ?
C9 C10 C12 123.5(2) . . ?
C11 C10 C9 114.3(2) . . ?
C11 C10 C12 122.2(2) . . ?
N5 C11 C10 123.4(2) . . ?
N5 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
C10 C12 H12A 109.0 . . ?
C10 C12 H12B 109.0 . . ?
C10 C12 C13 113.1(2) . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 C12 112.0(2) . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 S1 119.15(16) . . ?
N4 C15 S1 116.00(17) . . ?
N4 C15 N3 124.9(2) . . ?
N3 C16 H16 118.6 . . ?
N3 C16 C17 122.9(2) . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C18 114.6(2) . . ?
C16 C17 C19 123.6(2) . . ?
C18 C17 C19 121.8(2) . . ?
N4 C18 C17 123.9(2) . . ?
N4 C18 H18 118.1 . . ?
C17 C18 H18 118.1 . . ?
C17 C19 H19A 109.2 . . ?
C17 C19 H19B 109.2 . . ?
C17 C19 C20 112.2(2) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 C19 112.3(3) . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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 S1 C15 N3 49.93(19) . . . . ?
Cu1 S1 C15 N4 -129.29(18) . . . . ?
Cu1 S3 C1 N1 53.54(18) 3_665 . . . ?
Cu1 S3 C1 N2 -124.43(17) 3_665 . . . ?
Cu1 N5 C8 S2 4.2(3) . . . . ?
Cu1 N5 C8 N6 -174.84(17) . . . . ?
Cu1 N5 C11 C10 176.26(19) . . . . ?
Cu2 S1 C15 N3 -29.0(2) . . . . ?
Cu2 S1 C15 N4 151.81(17) . . . . ?
Cu2 S2 C8 N5 -47.89(18) 3_665 . . . ?
Cu2 S2 C8 N6 131.18(17) 3_665 . . . ?
Cu2 N1 C1 S3 -7.3(2) . . . . ?
Cu2 N1 C1 N2 170.48(18) . . . . ?
Cu2 N1 C4 C3 -170.19(17) . . . . ?
Cu3 S2 C8 N5 40.62(18) . . . . ?
Cu3 S2 C8 N6 -140.32(17) . . . . ?
Cu3 S3 C1 N1 -24.81(19) . . . . ?
Cu3 S3 C1 N2 157.22(16) . . . . ?
Cu3 N3 C15 S1 -2.8(3) . . . . ?
Cu3 N3 C15 N4 176.30(19) . . . . ?
Cu3 N3 C16 C17 -177.98(18) . . . . ?
N2 C2 C3 C4 1.3(4) . . . . ?
N2 C2 C3 C5 -175.2(2) . . . . ?
N3 C16 C17 C18 2.2(4) . . . . ?
N3 C16 C17 C19 -177.9(2) . . . . ?
N6 C9 C10 C11 0.7(4) . . . . ?
N6 C9 C10 C12 179.9(2) . . . . ?
C1 N1 C4 C3 -0.3(3) . . . . ?
C1 N2 C2 C3 -0.9(4) . . . . ?
C2 N2 C1 S3 177.54(19) . . . . ?
C2 N2 C1 N1 -0.3(4) . . . . ?
C2 C3 C4 N1 -0.7(3) . . . . ?
C2 C3 C5 C6 99.6(3) . . . . ?
C3 C5 C6 C7 -73.4(3) . . . . ?
C4 N1 C1 S3 -176.95(16) . . . . ?
C4 N1 C1 N2 0.9(3) . . . . ?
C4 C3 C5 C6 -76.8(3) . . . . ?
C5 C3 C4 N1 176.0(2) . . . . ?
C8 N5 C11 C10 0.8(3) . . . . ?
C8 N6 C9 C10 0.3(4) . . . . ?
C9 N6 C8 S2 -179.84(18) . . . . ?
C9 N6 C8 N5 -0.8(4) . . . . ?
C9 C10 C11 N5 -1.2(4) . . . . ?
C9 C10 C12 C13 119.5(3) . . . . ?
C10 C12 C13 C14 173.8(2) . . . . ?
C11 N5 C8 S2 179.34(17) . . . . ?
C11 N5 C8 N6 0.3(3) . . . . ?
C11 C10 C12 C13 -61.4(3) . . . . ?
C12 C10 C11 N5 179.6(2) . . . . ?
C15 N3 C16 C17 -1.7(3) . . . . ?
C15 N4 C18 C17 -0.3(4) . . . . ?
C16 N3 C15 S1 -179.11(17) . . . . ?
C16 N3 C15 N4 0.0(4) . . . . ?
C16 C17 C18 N4 -1.2(4) . . . . ?
C16 C17 C19 C20 114.3(3) . . . . ?
C17 C19 C20 C21 173.6(2) . . . . ?
C18 N4 C15 S1 -179.9(2) . . . . ?
C18 N4 C15 N3 0.9(4) . . . . ?
C18 C17 C19 C20 -65.9(3) . . . . ?
C19 C17 C18 N4 178.9(3) . . . . ?

_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 1.518
_oxdiff_exptl_absorpt_empirical_full_min 0.700
