# Supplementary Information (SI) for Nanoscale.
# 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. 
# 
#######################################################################

data_240426_rt_cu39_90k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2503061'
loop_
_audit_author_name
_audit_author_address
'Saikat Das'
;Tohoku University
Japan
;
_audit_update_record             
;
2026-02-25 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_audit_creation_date             2026-02-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H39 Cu5 F6 N2 O8 S3, 0.75[CH2Cl2]'
_chemical_formula_sum            'C32.75 H40.50 Cl1.50 Cu5 F6 N2 O8 S3'
_chemical_formula_weight         1171.22
_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'
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'
F F 0.0171 0.0103 '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                   11.8657(4)
_cell_length_b                   13.8123(5)
_cell_length_c                   16.9216(6)
_cell_angle_alpha                96.7110(10)
_cell_angle_beta                 103.7890(10)
_cell_angle_gamma                105.7790(10)
_cell_volume                     2542.46(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.722
_shelx_estimated_absorpt_T_min   0.722
_exptl_absorpt_coefficient_mu    2.322
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0887 before and 0.0455 after correction. 
The Ratio of minimum to maximum transmission is 0.6921. 
The λ/2 correction factor is Not present. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1175
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30950
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         2.527
_diffrn_ambient_temperature      90.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10053
_reflns_number_total             10998
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker APEX2'
_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  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.849
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         10998
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.055
_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)+(0.0949P)²+9.7619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1707
_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. Restrained distances
 F6A-C32A = F6-C32 = F5A-C32A = F5-C32 = F4A-C32A = F4-C32
 1.32 with sigma of 0.01
 F2-C1 = F3-C1 = F1-C1
 1.32 with sigma of 0.01
 F4-F6 \\sim F4-F5 \\sim F5-F6 \\sim F4A-F5A \\sim F4A-F6A \\sim F5A-F6A
 with sigma of 0.03
 O8-C31 \\sim O8A-C31
 with sigma of 0.01
 C32A-C31 \\sim C32-C31
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C32A) = Uanis(C32)
Uanis(O8) = Uanis(O8A)
Uanis(F6A) = Uanis(F6)
4. Rigid body (RIGU) restrains
 F4, F5, F6, C32, F4A, F6A, F5A, C32A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F4A)=Sof(F6A)=Sof(F5A)=Sof(C32A)=Sof(O8A)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(O8)=Sof(C32)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C12(H12A,H12B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C14(H14), C15(H15), C17(H17), C18(H18)
6.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_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 0.40144(5) 1.05869(4) 0.08551(4) 0.02846(14) Uani 1 1 d . . . . .
Cu2 Cu 0.39791(5) 0.90210(4) 0.17207(3) 0.02335(13) Uani 1 1 d . . . . .
Cu3 Cu 0.34767(5) 0.11701(4) 0.87647(3) 0.02276(13) Uani 1 1 d . . . . .
Cu4 Cu 0.63311(5) 0.23816(4) 1.02391(3) 0.02500(14) Uani 1 1 d . . . . .
Cu5 Cu 0.63090(4) 0.05768(4) 1.06348(3) 0.02071(13) Uani 1 1 d . . . . .
S1 S 0.43460(8) 0.18353(7) 1.01036(6) 0.01798(19) Uani 1 1 d . . . . .
S2 S 0.70668(8) 0.12174(7) 0.96829(6) 0.01820(19) Uani 1 1 d . . . . .
S3 S 0.58172(8) 0.00774(7) 1.17112(6) 0.01887(19) Uani 1 1 d . . . . .
F1 F 0.1297(3) 1.1024(4) 0.2502(3) 0.0695(12) Uani 1 1 d D . . . .
F2 F 0.2987(4) 1.2162(3) 0.3086(3) 0.0690(12) Uani 1 1 d D . . . .
F3 F 0.2473(5) 1.0821(4) 0.3576(3) 0.0805(15) Uani 1 1 d D . . . .
F4 F 0.9782(6) 0.5345(6) 1.1245(6) 0.096(3) Uani 0.660(11) 1 d D . P A 1
F5 F 0.8295(9) 0.5925(6) 1.1299(7) 0.090(4) Uani 0.660(11) 1 d D . P A 1
F6 F 0.9326(12) 0.5548(17) 1.2363(5) 0.088(3) Uani 0.660(11) 1 d D . P A 1
O1 O 0.3292(3) 1.1080(2) 0.1769(2) 0.0313(7) Uani 1 1 d . . . . .
O2 O 0.3166(3) 0.9794(2) 0.2475(2) 0.0287(7) Uani 1 1 d . . . . .
O3 O 0.1807(5) 0.3890(3) 0.1954(3) 0.0598(13) Uani 1 1 d . . . . .
O4 O 0.1465(3) 0.4626(2) 0.3092(2) 0.0301(7) Uani 1 1 d . . . . .
O5 O 0.0220(3) 0.3118(2) 0.57638(19) 0.0285(6) Uani 1 1 d . . . . .
O6 O -0.1398(3) 0.2162(3) 0.6104(2) 0.0301(7) Uani 1 1 d . . . . .
O7 O 0.7279(3) 0.3858(3) 1.0573(3) 0.0413(8) Uani 1 1 d . . . . .
O8 O 0.8061(18) 0.356(3) 1.181(2) 0.062(4) Uani 0.660(11) 1 d D . P A 1
N1 N 0.3600(3) 0.7663(3) 0.2087(2) 0.0247(7) Uani 1 1 d . . . . .
N2 N 0.2266(4) 0.1596(3) 0.7966(2) 0.0268(7) Uani 1 1 d . . . . .
C1 C 0.2458(5) 1.1172(4) 0.2882(3) 0.0405(12) Uani 1 1 d D . . . .
C2 C 0.3045(4) 1.0623(3) 0.2319(3) 0.0264(8) Uani 1 1 d . . . . .
C3 C 0.3607(5) 0.6809(4) 0.1610(3) 0.0316(10) Uani 1 1 d . . . . .
H3 H 0.399275 0.688875 0.117948 0.038 Uiso 1 1 calc R U . . .
C4 C 0.3088(5) 0.5834(4) 0.1715(3) 0.0325(10) Uani 1 1 d . . . . .
H4 H 0.309459 0.525467 0.135588 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2551(4) 0.5710(3) 0.2360(3) 0.0266(9) Uani 1 1 d . . . . .
C6 C 0.2578(4) 0.6566(3) 0.2877(3) 0.0280(9) Uani 1 1 d . . . . .
H6 H 0.224351 0.650150 0.333205 0.034 Uiso 1 1 calc R U . . .
C7 C 0.3107(4) 0.7532(3) 0.2720(3) 0.0260(8) Uani 1 1 d . . . . .
H7 H 0.311863 0.812185 0.307669 0.031 Uiso 1 1 calc R U . . .
C8 C 0.1919(5) 0.4644(4) 0.2435(3) 0.0335(10) Uani 1 1 d . . . . .
C9 C 0.0708(6) 0.3607(4) 0.3115(3) 0.0408(12) Uani 1 1 d . . . . .
H9A H -0.001571 0.336671 0.262303 0.049 Uiso 1 1 calc R U . . .
H9B H 0.117877 0.311665 0.310561 0.049 Uiso 1 1 calc R U . . .
C10 C 0.0320(4) 0.3657(4) 0.3869(3) 0.0321(10) Uani 1 1 d . . . . .
C11 C -0.0077(4) 0.3566(4) 0.4449(3) 0.0300(9) Uani 1 1 d . . . . .
C12 C -0.0604(4) 0.3440(4) 0.5141(3) 0.0341(10) Uani 1 1 d . . . . .
H12A H -0.069541 0.409545 0.537614 0.041 Uiso 1 1 calc R U . . .
H12B H -0.141947 0.291562 0.495010 0.041 Uiso 1 1 calc R U . . .
C13 C -0.0327(4) 0.2462(3) 0.6184(3) 0.0251(8) Uani 1 1 d . . . . .
C14 C 0.2637(4) 0.2175(4) 0.7431(3) 0.0295(9) Uani 1 1 d . . . . .
H14 H 0.347912 0.238805 0.745874 0.035 Uiso 1 1 calc R U . . .
C15 C 0.1833(4) 0.2471(3) 0.6841(3) 0.0284(9) Uani 1 1 d . . . . .
H15 H 0.212233 0.287577 0.647068 0.034 Uiso 1 1 calc R U . . .
C16 C 0.0609(4) 0.2170(3) 0.6799(2) 0.0228(8) Uani 1 1 d . . . . .
C17 C 0.0210(4) 0.1570(3) 0.7345(3) 0.0274(9) Uani 1 1 d . . . . .
H17 H -0.062881 0.134748 0.732717 0.033 Uiso 1 1 calc R U . . .
C18 C 0.1069(4) 0.1305(4) 0.7916(3) 0.0289(9) Uani 1 1 d . . . . .
H18 H 0.079975 0.089798 0.829073 0.035 Uiso 1 1 calc R U . . .
C19 C 0.3832(4) 0.2931(3) 1.0447(3) 0.0217(8) Uani 1 1 d . . . . .
C20 C 0.2473(4) 0.2535(3) 1.0347(3) 0.0268(9) Uani 1 1 d . . . . .
H20A H 0.218678 0.310609 1.051830 0.040 Uiso 1 1 calc R U . . .
H20B H 0.231405 0.202143 1.069375 0.040 Uiso 1 1 calc R U . . .
H20C H 0.203973 0.222220 0.976477 0.040 Uiso 1 1 calc R U . . .
C21 C 0.4112(4) 0.3721(3) 0.9901(3) 0.0301(9) Uani 1 1 d . . . . .
H21A H 0.370019 0.339947 0.931766 0.045 Uiso 1 1 calc R U . . .
H21B H 0.499512 0.397396 0.998276 0.045 Uiso 1 1 calc R U . . .
H21C H 0.381923 0.429481 1.005352 0.045 Uiso 1 1 calc R U . . .
C22 C 0.4534(4) 0.3385(3) 1.1354(3) 0.0293(9) Uani 1 1 d . . . . .
H22A H 0.427257 0.396248 1.154750 0.044 Uiso 1 1 calc R U . . .
H22B H 0.541049 0.362581 1.140903 0.044 Uiso 1 1 calc R U . . .
H22C H 0.436866 0.285903 1.168977 0.044 Uiso 1 1 calc R U . . .
C23 C 0.8776(4) 0.1595(3) 0.9959(3) 0.0257(8) Uani 1 1 d . . . . .
C24 C 0.9121(4) 0.0798(4) 0.9450(4) 0.0401(12) Uani 1 1 d . . . . .
H24A H 1.000719 0.101783 0.953981 0.060 Uiso 1 1 calc R U . . .
H24B H 0.871089 0.072370 0.886026 0.060 Uiso 1 1 calc R U . . .
H24C H 0.886714 0.013787 0.962178 0.060 Uiso 1 1 calc R U . . .
C25 C 0.9274(4) 0.1675(5) 1.0867(3) 0.0402(12) Uani 1 1 d . . . . .
H25A H 0.896553 0.100742 1.101453 0.060 Uiso 1 1 calc R U . . .
H25B H 0.901671 0.218594 1.116948 0.060 Uiso 1 1 calc R U . . .
H25C H 1.016758 0.188427 1.101493 0.060 Uiso 1 1 calc R U . . .
C26 C 0.9183(5) 0.2646(4) 0.9699(4) 0.0459(14) Uani 1 1 d . . . . .
H26A H 1.006900 0.286346 0.978799 0.069 Uiso 1 1 calc R U . . .
H26B H 0.896448 0.315600 1.003317 0.069 Uiso 1 1 calc R U . . .
H26C H 0.877270 0.258182 0.911059 0.069 Uiso 1 1 calc R U . . .
C27 C 0.6777(4) 0.0930(3) 1.2724(3) 0.0246(8) Uani 1 1 d . . . . .
C28 C 0.6447(5) 0.0362(5) 1.3393(3) 0.0443(13) Uani 1 1 d . . . . .
H28A H 0.665120 -0.027953 1.334157 0.066 Uiso 1 1 calc R U . . .
H28B H 0.556974 0.020820 1.332842 0.066 Uiso 1 1 calc R U . . .
H28C H 0.690600 0.079024 1.393982 0.066 Uiso 1 1 calc R U . . .
C29 C 0.8102(4) 0.1137(4) 1.2766(3) 0.0366(11) Uani 1 1 d . . . . .
H29A H 0.860732 0.151829 1.332025 0.055 Uiso 1 1 calc R U . . .
H29B H 0.829451 0.154179 1.235035 0.055 Uiso 1 1 calc R U . . .
H29C H 0.826900 0.048455 1.265610 0.055 Uiso 1 1 calc R U . . .
C30 C 0.6462(6) 0.1929(4) 1.2783(3) 0.0451(14) Uani 1 1 d . . . . .
H30A H 0.558292 0.177912 1.270551 0.068 Uiso 1 1 calc R U . . .
H30B H 0.669285 0.228725 1.235047 0.068 Uiso 1 1 calc R U . . .
H30C H 0.690947 0.236382 1.332912 0.068 Uiso 1 1 calc R U . . .
C31 C 0.7979(5) 0.4113(4) 1.1291(4) 0.0413(12) Uani 1 1 d D . . . .
C32 C 0.8828(7) 0.5251(5) 1.1543(6) 0.0508(18) Uani 0.660(11) 1 d D . P A 1
F4A F 0.876(2) 0.5744(13) 1.0942(10) 0.108(8) Uani 0.340(11) 1 d D . P A 2
F6A F 0.954(2) 0.554(4) 1.2162(13) 0.088(3) Uani 0.340(11) 1 d D . P A 2
F5A F 0.7721(12) 0.5659(9) 1.1814(11) 0.076(4) Uani 0.340(11) 1 d D . P A 2
C32A C 0.8524(14) 0.5305(7) 1.1556(10) 0.0508(18) Uani 0.340(11) 1 d D . P A 2
O8A O 0.835(5) 0.363(6) 1.181(5) 0.062(4) Uani 0.340(11) 1 d D . P A 2


_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 2.7470(7) . ?
Cu1 Cu5 2.7097(7) 2_666 ?
Cu1 Cu5 2.8381(7) 1_564 ?
Cu1 S1 2.2644(10) 1_564 ?
Cu1 S2 2.4206(11) 2_666 ?
Cu1 S3 2.5979(11) 1_564 ?
Cu1 O1 2.072(3) . ?
Cu2 S2 2.3408(11) 2_666 ?
Cu2 S3 2.2755(10) 1_564 ?
Cu2 O2 2.128(3) . ?
Cu2 N1 2.013(4) . ?
Cu3 Cu5 2.7754(7) 2_657 ?
Cu3 S1 2.2192(11) . ?
Cu3 S3 2.2588(10) 2_657 ?
Cu3 N2 1.989(4) . ?
Cu4 Cu5 2.6506(7) . ?
Cu4 S1 2.2148(10) . ?
Cu4 S2 2.2439(10) . ?
Cu4 O7 1.981(4) . ?
Cu5 S2 2.1856(10) . ?
Cu5 S3 2.1715(10) . ?
S1 C19 1.861(4) . ?
S2 C23 1.876(4) . ?
S3 C27 1.868(4) . ?
F1 C1 1.323(6) . ?
F2 C1 1.305(6) . ?
F3 C1 1.321(5) . ?
F4 C32 1.327(8) . ?
F5 C32 1.313(7) . ?
F6 C32 1.337(8) . ?
O1 C2 1.233(5) . ?
O2 C2 1.242(5) . ?
O3 C8 1.199(6) . ?
O4 C8 1.347(6) . ?
O4 C9 1.459(5) . ?
O5 C12 1.456(5) . ?
O5 C13 1.342(5) . ?
O6 C13 1.193(6) . ?
O7 C31 1.244(7) . ?
O8 C31 1.233(9) . ?
N1 C3 1.353(6) . ?
N1 C7 1.345(5) . ?
N2 C14 1.350(6) . ?
N2 C18 1.345(6) . ?
C1 C2 1.548(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(6) . ?
C5 C6 1.374(6) . ?
C5 C8 1.495(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.396(6) . ?
C7 H7 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.456(7) . ?
C10 C11 1.191(7) . ?
C11 C12 1.459(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C16 1.507(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(6) . ?
C16 C17 1.393(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.516(5) . ?
C19 C21 1.529(6) . ?
C19 C22 1.525(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.521(7) . ?
C23 C25 1.488(7) . ?
C23 C26 1.550(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.516(6) . ?
C27 C29 1.502(6) . ?
C27 C30 1.523(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.563(9) . ?
C31 C32A 1.562(11) . ?
C31 O8A 1.232(11) . ?
F4A C32A 1.314(10) . ?
F6A C32A 1.317(10) . ?
F5A C32A 1.318(9) . ?

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 Cu5 90.55(2) . 1_564 ?
Cu5 Cu1 Cu2 95.38(2) 2_666 . ?
Cu5 Cu1 Cu5 69.97(2) 2_666 1_564 ?
S1 Cu1 Cu2 169.93(4) 1_564 . ?
S1 Cu1 Cu5 80.39(3) 1_564 2_666 ?
S1 Cu1 Cu5 79.43(3) 1_564 1_564 ?
S1 Cu1 S2 126.58(4) 1_564 2_666 ?
S1 Cu1 S3 120.95(4) 1_564 1_564 ?
S2 Cu1 Cu2 53.42(3) 2_666 . ?
S2 Cu1 Cu5 50.04(3) 2_666 2_666 ?
S2 Cu1 Cu5 97.63(3) 2_666 1_564 ?
S2 Cu1 S3 88.65(3) 2_666 1_564 ?
S3 Cu1 Cu2 50.30(2) 1_564 . ?
S3 Cu1 Cu5 98.15(3) 1_564 2_666 ?
S3 Cu1 Cu5 46.83(2) 1_564 1_564 ?
O1 Cu1 Cu2 80.70(9) . . ?
O1 Cu1 Cu5 149.75(11) . 2_666 ?
O1 Cu1 Cu5 139.56(11) . 1_564 ?
O1 Cu1 S1 107.55(9) . 1_564 ?
O1 Cu1 S2 107.86(10) . 2_666 ?
O1 Cu1 S3 101.95(10) . 1_564 ?
S2 Cu2 Cu1 56.13(3) 2_666 . ?
S3 Cu2 Cu1 61.45(3) 1_564 . ?
S3 Cu2 S2 98.93(4) 1_564 2_666 ?
O2 Cu2 Cu1 85.44(8) . . ?
O2 Cu2 S2 110.37(9) . 2_666 ?
O2 Cu2 S3 110.56(9) . 1_564 ?
N1 Cu2 Cu1 164.95(11) . . ?
N1 Cu2 S2 109.07(11) . 2_666 ?
N1 Cu2 S3 128.83(11) . 1_564 ?
N1 Cu2 O2 98.80(13) . . ?
S1 Cu3 Cu5 79.68(3) . 2_657 ?
S1 Cu3 S3 113.28(4) . 2_657 ?
S3 Cu3 Cu5 49.82(3) 2_657 2_657 ?
N2 Cu3 Cu5 138.93(11) . 2_657 ?
N2 Cu3 S1 127.90(11) . . ?
N2 Cu3 S3 118.73(11) . 2_657 ?
S1 Cu4 Cu5 84.59(3) . . ?
S1 Cu4 S2 114.80(4) . . ?
S2 Cu4 Cu5 52.24(3) . . ?
O7 Cu4 Cu5 141.85(12) . . ?
O7 Cu4 S1 121.57(11) . . ?
O7 Cu4 S2 122.03(11) . . ?
Cu1 Cu5 Cu1 110.02(2) 2_666 1_546 ?
Cu1 Cu5 Cu3 83.86(2) 2_666 2_657 ?
Cu3 Cu5 Cu1 100.20(2) 2_657 1_546 ?
Cu4 Cu5 Cu1 102.01(2) . 2_666 ?
Cu4 Cu5 Cu1 82.25(2) . 1_546 ?
Cu4 Cu5 Cu3 172.54(3) . 2_657 ?
S2 Cu5 Cu1 124.86(3) . 1_546 ?
S2 Cu5 Cu1 58.09(3) . 2_666 ?
S2 Cu5 Cu3 127.51(3) . 2_657 ?
S2 Cu5 Cu4 54.26(3) . . ?
S3 Cu5 Cu1 128.11(3) . 2_666 ?
S3 Cu5 Cu1 60.76(3) . 1_546 ?
S3 Cu5 Cu3 52.63(3) . 2_657 ?
S3 Cu5 Cu4 124.29(3) . . ?
S3 Cu5 S2 171.39(4) . . ?
Cu3 S1 Cu1 109.68(4) . 1_546 ?
Cu4 S1 Cu1 107.51(4) . 1_546 ?
Cu4 S1 Cu3 105.21(4) . . ?
C19 S1 Cu1 112.65(14) . 1_546 ?
C19 S1 Cu3 111.73(14) . . ?
C19 S1 Cu4 109.70(13) . . ?
Cu2 S2 Cu1 70.45(3) 2_666 2_666 ?
Cu4 S2 Cu1 126.50(4) . 2_666 ?
Cu4 S2 Cu2 100.42(4) . 2_666 ?
Cu5 S2 Cu1 71.86(3) . 2_666 ?
Cu5 S2 Cu2 126.09(4) . 2_666 ?
Cu5 S2 Cu4 73.50(3) . . ?
C23 S2 Cu1 116.09(14) . 2_666 ?
C23 S2 Cu2 116.96(15) . 2_666 ?
C23 S2 Cu4 114.68(14) . . ?
C23 S2 Cu5 113.67(15) . . ?
Cu2 S3 Cu1 68.25(3) 1_546 1_546 ?
Cu3 S3 Cu1 124.78(4) 2_657 1_546 ?
Cu3 S3 Cu2 96.38(4) 2_657 1_546 ?
Cu5 S3 Cu1 72.41(3) . 1_546 ?
Cu5 S3 Cu2 126.35(5) . 1_546 ?
Cu5 S3 Cu3 77.55(3) . 2_657 ?
C27 S3 Cu1 118.27(13) . 1_546 ?
C27 S3 Cu2 115.74(14) . 1_546 ?
C27 S3 Cu3 116.11(14) . 2_657 ?
C27 S3 Cu5 114.45(14) . . ?
C2 O1 Cu1 126.2(3) . . ?
C2 O2 Cu2 117.3(3) . . ?
C8 O4 C9 113.2(4) . . ?
C13 O5 C12 115.0(3) . . ?
C31 O7 Cu4 114.5(4) . . ?
C3 N1 Cu2 120.6(3) . . ?
C7 N1 Cu2 121.1(3) . . ?
C7 N1 C3 117.1(4) . . ?
C14 N2 Cu3 119.6(3) . . ?
C18 N2 Cu3 122.7(3) . . ?
C18 N2 C14 117.7(4) . . ?
F1 C1 C2 110.7(4) . . ?
F2 C1 F1 106.8(5) . . ?
F2 C1 F3 107.4(5) . . ?
F2 C1 C2 113.1(4) . . ?
F3 C1 F1 106.0(5) . . ?
F3 C1 C2 112.6(4) . . ?
O1 C2 O2 130.3(4) . . ?
O1 C2 C1 113.5(4) . . ?
O2 C2 C1 116.2(4) . . ?
N1 C3 H3 118.3 . . ?
N1 C3 C4 123.4(4) . . ?
C4 C3 H3 118.3 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.7(4) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C8 118.2(4) . . ?
C6 C5 C4 119.0(4) . . ?
C6 C5 C8 122.8(4) . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.8(4) . . ?
C7 C6 H6 120.6 . . ?
N1 C7 C6 122.8(4) . . ?
N1 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
O3 C8 O4 123.8(4) . . ?
O3 C8 C5 123.8(4) . . ?
O4 C8 C5 112.4(4) . . ?
O4 C9 H9A 109.9 . . ?
O4 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 O4 109.1(4) . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
C11 C10 C9 171.5(5) . . ?
C10 C11 C12 178.1(5) . . ?
O5 C12 C11 107.5(4) . . ?
O5 C12 H12A 110.2 . . ?
O5 C12 H12B 110.2 . . ?
C11 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
O5 C13 C16 110.3(4) . . ?
O6 C13 O5 125.7(4) . . ?
O6 C13 C16 124.0(4) . . ?
N2 C14 H14 118.8 . . ?
N2 C14 C15 122.5(4) . . ?
C15 C14 H14 118.8 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.1(4) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C13 122.8(4) . . ?
C15 C16 C17 119.2(4) . . ?
C17 C16 C13 118.0(4) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 C16 118.2(4) . . ?
C18 C17 H17 120.9 . . ?
N2 C18 C17 123.3(4) . . ?
N2 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
C20 C19 S1 108.5(3) . . ?
C20 C19 C21 110.9(4) . . ?
C20 C19 C22 110.6(4) . . ?
C21 C19 S1 107.7(3) . . ?
C22 C19 S1 108.3(3) . . ?
C22 C19 C21 110.8(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 S2 108.1(3) . . ?
C24 C23 C26 110.0(4) . . ?
C25 C23 S2 109.2(3) . . ?
C25 C23 C24 112.3(4) . . ?
C25 C23 C26 111.6(4) . . ?
C26 C23 S2 105.3(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 S3 106.3(3) . . ?
C28 C27 C30 110.8(4) . . ?
C29 C27 S3 109.3(3) . . ?
C29 C27 C28 111.7(4) . . ?
C29 C27 C30 110.2(4) . . ?
C30 C27 S3 108.4(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O7 C31 C32 115.6(6) . . ?
O7 C31 C32A 111.1(8) . . ?
O8 C31 O7 126.2(18) . . ?
O8 C31 C32 118.2(19) . . ?
O8A C31 O7 134(4) . . ?
O8A C31 C32A 115(4) . . ?
F4 C32 F6 103.9(9) . . ?
F4 C32 C31 109.8(6) . . ?
F5 C32 F4 108.6(9) . . ?
F5 C32 F6 106.8(9) . . ?
F5 C32 C31 114.7(7) . . ?
F6 C32 C31 112.5(12) . . ?
F4A C32A C31 112.3(12) . . ?
F4A C32A F6A 108.7(15) . . ?
F4A C32A F5A 108.4(14) . . ?
F6A C32A C31 109(2) . . ?
F6A C32A F5A 109.9(14) . . ?
F5A C32A C31 108.4(9) . . ?

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 C19 C20 -60.3(3) 1_546 . . . ?
Cu1 S1 C19 C21 179.6(3) 1_546 . . . ?
Cu1 S1 C19 C22 59.7(3) 1_546 . . . ?
Cu1 S2 C23 C24 24.7(4) 2_666 . . . ?
Cu1 S2 C23 C25 -97.8(3) 2_666 . . . ?
Cu1 S2 C23 C26 142.2(3) 2_666 . . . ?
Cu1 S3 C27 C28 107.4(3) 1_546 . . . ?
Cu1 S3 C27 C29 -131.9(3) 1_546 . . . ?
Cu1 S3 C27 C30 -11.8(4) 1_546 . . . ?
Cu1 O1 C2 O2 0.8(8) . . . . ?
Cu1 O1 C2 C1 -177.3(3) . . . . ?
Cu2 S2 C23 C24 -55.6(4) 2_666 . . . ?
Cu2 S2 C23 C25 -178.0(3) 2_666 . . . ?
Cu2 S2 C23 C26 62.0(4) 2_666 . . . ?
Cu2 S3 C27 C28 29.4(4) 1_546 . . . ?
Cu2 S3 C27 C29 150.1(3) 1_546 . . . ?
Cu2 S3 C27 C30 -89.8(4) 1_546 . . . ?
Cu2 O2 C2 O1 2.4(7) . . . . ?
Cu2 O2 C2 C1 -179.6(3) . . . . ?
Cu2 N1 C3 C4 -164.0(4) . . . . ?
Cu2 N1 C7 C6 165.1(4) . . . . ?
Cu3 S1 C19 C20 63.7(3) . . . . ?
Cu3 S1 C19 C21 -56.4(3) . . . . ?
Cu3 S1 C19 C22 -176.3(2) . . . . ?
Cu3 S3 C27 C28 -82.6(3) 2_657 . . . ?
Cu3 S3 C27 C29 38.1(4) 2_657 . . . ?
Cu3 S3 C27 C30 158.3(3) 2_657 . . . ?
Cu3 N2 C14 C15 177.9(4) . . . . ?
Cu3 N2 C18 C17 -177.9(3) . . . . ?
Cu4 S1 C19 C20 180.0(3) . . . . ?
Cu4 S1 C19 C21 59.8(3) . . . . ?
Cu4 S1 C19 C22 -60.0(3) . . . . ?
Cu4 S2 C23 C24 -172.8(3) . . . . ?
Cu4 S2 C23 C25 64.8(4) . . . . ?
Cu4 S2 C23 C26 -55.2(4) . . . . ?
Cu4 O7 C31 O8 -5(2) . . . . ?
Cu4 O7 C31 C32 174.5(4) . . . . ?
Cu4 O7 C31 C32A -170.6(6) . . . . ?
Cu4 O7 C31 O8A 12(5) . . . . ?
Cu5 S2 C23 C24 105.2(3) . . . . ?
Cu5 S2 C23 C25 -17.2(4) . . . . ?
Cu5 S2 C23 C26 -137.2(3) . . . . ?
Cu5 S3 C27 C28 -170.2(3) . . . . ?
Cu5 S3 C27 C29 -49.5(4) . . . . ?
Cu5 S3 C27 C30 70.6(4) . . . . ?
F1 C1 C2 O1 77.1(5) . . . . ?
F1 C1 C2 O2 -101.3(5) . . . . ?
F2 C1 C2 O1 -42.7(6) . . . . ?
F2 C1 C2 O2 139.0(5) . . . . ?
F3 C1 C2 O1 -164.6(5) . . . . ?
F3 C1 C2 O2 17.1(7) . . . . ?
O5 C13 C16 C15 -6.1(6) . . . . ?
O5 C13 C16 C17 173.9(4) . . . . ?
O6 C13 C16 C15 175.5(4) . . . . ?
O6 C13 C16 C17 -4.5(6) . . . . ?
O7 C31 C32 F4 -80.5(8) . . . . ?
O7 C31 C32 F5 42.1(11) . . . . ?
O7 C31 C32 F6 164.4(8) . . . . ?
O7 C31 C32A F4A -37.4(15) . . . . ?
O7 C31 C32A F6A -158.0(13) . . . . ?
O7 C31 C32A F5A 82.3(12) . . . . ?
O8 C31 C32 F4 99(2) . . . . ?
O8 C31 C32 F5 -138(2) . . . . ?
O8 C31 C32 F6 -16(2) . . . . ?
N1 C3 C4 C5 -1.8(8) . . . . ?
N2 C14 C15 C16 0.4(7) . . . . ?
C3 N1 C7 C6 -2.3(7) . . . . ?
C3 C4 C5 C6 -1.2(7) . . . . ?
C3 C4 C5 C8 176.2(5) . . . . ?
C4 C5 C6 C7 2.2(7) . . . . ?
C4 C5 C8 O3 -3.0(8) . . . . ?
C4 C5 C8 O4 178.5(4) . . . . ?
C5 C6 C7 N1 -0.5(7) . . . . ?
C6 C5 C8 O3 174.2(6) . . . . ?
C6 C5 C8 O4 -4.2(7) . . . . ?
C7 N1 C3 C4 3.5(7) . . . . ?
C8 O4 C9 C10 176.8(4) . . . . ?
C8 C5 C6 C7 -175.0(4) . . . . ?
C9 O4 C8 O3 -6.1(8) . . . . ?
C9 O4 C8 C5 172.4(4) . . . . ?
C12 O5 C13 O6 -2.6(6) . . . . ?
C12 O5 C13 C16 179.1(4) . . . . ?
C13 O5 C12 C11 -145.1(4) . . . . ?
C13 C16 C17 C18 -179.6(4) . . . . ?
C14 N2 C18 C17 0.1(7) . . . . ?
C14 C15 C16 C13 179.5(4) . . . . ?
C14 C15 C16 C17 -0.5(7) . . . . ?
C15 C16 C17 C18 0.5(6) . . . . ?
C16 C17 C18 N2 -0.2(7) . . . . ?
C18 N2 C14 C15 -0.1(7) . . . . ?
O8A C31 C32A F4A 141(4) . . . . ?
O8A C31 C32A F6A 20(4) . . . . ?
O8A C31 C32A F5A -100(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.799 -0.002 0.500 644.6 64.4 '1.5 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_240416_js_ccam4_tit_auto
_database_code_depnum_ccdc_archive 'CCDC 2503062'
loop_
_audit_author_name
_audit_author_address
'Saikat Das'
;Tohoku University
Japan
;
_audit_update_record             
;
2026-03-05 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_audit_creation_date             2026-03-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H37 Cu5 F6 N2 O4 S4, 0.13[C4H9NO]'
_chemical_formula_sum            'C30.52 H38.17 Cu5 F6 N2.13 O4.13 S4'
_chemical_formula_weight         1060.88
_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'
F F 0.0727 0.0534 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.1620(5)
_cell_length_b                   12.3712(6)
_cell_length_c                   23.7398(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.157(4)
_cell_angle_gamma                90
_cell_volume                     4106.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3532
_cell_measurement_temperature    90
_cell_measurement_theta_max      68.5370
_cell_measurement_theta_min      3.1570
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.691
_exptl_absorpt_coefficient_mu    5.320
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.107a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2129
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17028
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        65.088
_diffrn_reflns_theta_max         65.088
_diffrn_reflns_theta_min         3.161
_diffrn_ambient_temperature      90
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00  51.00   0.50    6.00    --    0.00  29.00 -43.00   50
  2  ω    -91.00  39.00   0.50    6.00    --    0.00 -29.00 155.00  260
  3  ω    -31.00   2.00   0.50   23.98    --   54.83 -29.00 155.00   66
  4  ω    -19.00 131.00   0.50   23.98    --   54.83  29.00 -43.00  300
  5  ω   -111.00 -48.00   0.50   23.98    -- -104.00 -29.00 155.00  126
  6  ω     22.00 178.00   0.50   23.98    --  109.67  29.00 -43.00  312
  7  ω    -65.00  11.00   0.50   23.98    --  -54.83  61.00 120.00  152
  8  ω     82.00 130.00   0.50   23.98    --   54.83 125.00-180.00   96
  9  ω     87.00 134.00   0.50   23.98    --   54.83 125.00 150.00   94
 10  ω    -72.00 -25.00   0.50   23.98    -- -104.00 111.00 -30.00   94
 11  ω   -106.00 -79.00   0.50   23.98    -- -104.00 111.00 -30.00   54
 12  ω     94.00 178.00   0.50   23.98    --  109.67 111.00-180.00  168
 13  ω     20.00  48.00   0.50   23.98    --  109.67 -37.00 -60.00   56
 14  ω     21.00  47.00   0.50   23.98    --  109.67 -37.00   0.00   52
 15  ω     82.00 107.00   0.50   23.98    --  109.67 -77.00 -30.00   50
 16  ω     16.00  70.00   0.50   23.98    --  109.67 -77.00 -30.00  108
 17  ω     29.00  75.00   0.50   23.98    --  109.67 -63.00-120.00   92
 18  ω     19.00 107.00   0.50   23.98    --  109.67 -77.00  90.00  176
 19  ω     25.00  79.00   0.50   23.98    --  109.67 -63.00 -90.00  108
 20  ω     25.00  61.00   0.50   23.98    --  109.67 -50.00 150.00   72
 21  ω     23.00  48.00   0.50   23.98    --  109.67 -37.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1062842000
_diffrn_orient_matrix_UB_12      0.0247844000
_diffrn_orient_matrix_UB_13      -0.0011909000
_diffrn_orient_matrix_UB_21      -0.0255049000
_diffrn_orient_matrix_UB_22      0.0385105000
_diffrn_orient_matrix_UB_23      -0.0623033000
_diffrn_orient_matrix_UB_31      -0.0143845000
_diffrn_orient_matrix_UB_32      0.1157104000
_diffrn_orient_matrix_UB_33      0.0209793000
_diffrn_oxdiff_digest_hkl        
;
02ccd3a3866a92158892f6e222f350b43184ff
;
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2928
_reflns_number_total             6907
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.43.107a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.107a 64-bit (release 07-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.107a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.100
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6907
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.1810
_refine_ls_R_factor_gt           0.0955
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+60.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.2199
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F3-F1 = F1-F2 = F2-F3
 2.5 with sigma of 0.02
 C3-C4
 1.53 with sigma of 0.03
 C5-C8 = C5-C6 = C5-C7 = C12-C10 = C12-C11 = C12-C9 = C14-C16 = C15-C16 = C13-
 C16
 1.53 with sigma of 0.03
 C2-C1
 1.5 with sigma of 0.02
 C4-C3
 1.5 with sigma of 0.02
 F1-C1 = F2-C1 = F3-C1 = F4-C3 = F6-C3 = F5-C3
 1.32 with sigma of 0.01
 F1-F2 \\sim F1-F3 \\sim F2-F3 \\sim F4-F5 \\sim F4-F6 \\sim F5-F6
 with sigma of 0.03
3. Rigid bond restraints
 C13, C16, C15, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C2 \\sim C1 \\sim O00G \\sim O015 \\sim C4 \\sim O00C \\sim C3 \\sim O00A:
within 1.5A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.5A
C9 \\sim C10 \\sim C11 \\sim C12: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
5.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C20(H20), C21(H21), C29(H29), C30(H30), C27(H27),
 C28(H28), C23(H23), C24(H24)
5.b Fitted hexagon refined as free rotating group:
 N1(C17,C18,C19,C20,C21), N2(C29,C30,C26,C27,C28)
5.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_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 0.64656(16) 0.3286(2) 0.47485(10) 0.1305(10) Uani 1 1 d . . . . .
Cu2 Cu 0.48389(14) 0.37668(18) 0.51157(8) 0.0971(7) Uani 1 1 d . . . . .
Cu3 Cu 0.60801(14) 0.5182(2) 0.58257(8) 0.1134(9) Uani 1 1 d . . . . .
Cu4 Cu 0.46514(14) 0.5627(2) 0.64412(8) 0.1067(8) Uani 1 1 d . . . . .
Cu5 Cu -0.31608(14) 0.9149(2) 0.94200(9) 0.1092(8) Uani 1 1 d . . . . .
S1 S 0.4999(3) 0.3263(4) 0.42627(15) 0.1028(12) Uani 1 1 d . . . . .
S2 S 0.7040(2) 0.4789(4) 0.51842(15) 0.1087(14) Uani 1 1 d . . . . .
S3 S 0.4695(2) 0.3961(3) 0.59979(14) 0.0962(12) Uani 1 1 d . . . . .
S4 S 0.0517(3) 0.7100(4) 0.78344(16) 0.1192(16) Uani 1 1 d . . . . .
F1 F 0.7600(14) -0.0052(18) 0.4315(7) 0.391(16) Uani 1 1 d D . . . .
F2 F 0.8952(12) 0.0786(16) 0.4782(10) 0.332(12) Uani 1 1 d D . . . .
F3 F 0.8098(14) -0.0407(17) 0.5267(8) 0.304(10) Uani 1 1 d D . . . .
F4 F 0.7333(14) 0.6273(18) 0.7902(10) 0.358(18) Uani 1 1 d D . . . .
F5 F 0.7038(14) 0.458(2) 0.7981(8) 0.396(17) Uani 1 1 d D . . . .
F6 F 0.8162(9) 0.5121(19) 0.7552(5) 0.323(14) Uani 1 1 d D . . . .
O00A O 0.5758(7) 0.5586(10) 0.7144(4) 0.122(4) Uani 1 1 d . U . . .
O00C O 0.6899(6) 0.5288(11) 0.6614(4) 0.137(4) Uani 1 1 d . U . . .
O00G O 0.7287(12) 0.1992(17) 0.4633(8) 0.213(9) Uani 1 1 d . U . . .
O015 O 0.7017(14) 0.1184(17) 0.5358(9) 0.255(10) Uani 1 1 d . U . . .
N1 N 0.3564(6) 0.5898(8) 0.6880(4) 0.104(4) Uani 1 1 d G . . . .
C17 C 0.2799(7) 0.6588(8) 0.6705(3) 0.125(6) Uani 1 1 d G . . . .
H17 H 0.278277 0.700785 0.636855 0.150 Uiso 1 1 calc R U . . .
C18 C 0.2058(6) 0.6664(9) 0.7023(4) 0.128(6) Uani 1 1 d G . . . .
H18 H 0.153502 0.713572 0.690363 0.154 Uiso 1 1 calc R U . . .
C19 C 0.2082(6) 0.6050(10) 0.7515(4) 0.114(6) Uani 1 1 d G . . . .
C20 C 0.2847(7) 0.5359(9) 0.7690(3) 0.132(7) Uani 1 1 d G . . . .
H20 H 0.286349 0.493966 0.802620 0.158 Uiso 1 1 calc R U . . .
C21 C 0.3588(6) 0.5284(8) 0.7372(4) 0.135(7) Uani 1 1 d G . . . .
H21 H 0.411125 0.481178 0.749113 0.162 Uiso 1 1 calc R U . . .
N2 N -0.2137(6) 0.8424(9) 0.9091(4) 0.107(4) Uani 1 1 d G . . . .
C29 C -0.1721(7) 0.7498(9) 0.9354(3) 0.150(8) Uani 1 1 d G . . . .
H29 H -0.191260 0.724193 0.969572 0.179 Uiso 1 1 calc R U . . .
C30 C -0.1024(7) 0.6947(8) 0.9117(4) 0.144(7) Uani 1 1 d G . . . .
H30 H -0.073924 0.631422 0.929692 0.173 Uiso 1 1 calc R U . . .
C26 C -0.0743(6) 0.7322(9) 0.8617(4) 0.108(5) Uani 1 1 d G . . . .
C27 C -0.1159(7) 0.8248(9) 0.8354(3) 0.122(6) Uani 1 1 d G . . . .
H27 H -0.096712 0.850363 0.801236 0.146 Uiso 1 1 calc R U . . .
C28 C -0.1856(6) 0.8799(8) 0.8591(4) 0.134(7) Uani 1 1 d G . . . .
H28 H -0.214050 0.943135 0.841116 0.161 Uiso 1 1 calc R U . . .
C1 C 0.8165(17) 0.020(2) 0.4810(8) 0.255(16) Uani 1 1 d D U . . .
C2 C 0.758(3) 0.116(3) 0.4926(18) 0.247(13) Uani 1 1 d D U . . .
C3 C 0.7289(11) 0.5334(16) 0.7639(8) 0.209(14) Uani 1 1 d D . . . .
C4 C 0.6585(12) 0.5426(18) 0.7079(7) 0.138(6) Uani 1 1 d D U . . .
C5 C 0.8294(11) 0.4585(17) 0.5482(7) 0.125(6) Uani 1 1 d D . . . .
C6 C 0.8858(9) 0.4179(16) 0.5021(7) 0.153(8) Uani 1 1 d D . . . .
H6A H 0.855367 0.352587 0.484337 0.229 Uiso 1 1 calc R U . . .
H6B H 0.951624 0.401319 0.519659 0.229 Uiso 1 1 calc R U . . .
H6C H 0.886431 0.474061 0.473058 0.229 Uiso 1 1 calc R U . . .
C7 C 0.8370(10) 0.3746(17) 0.5964(7) 0.155(8) Uani 1 1 d D . . . .
H7A H 0.814463 0.304381 0.580508 0.232 Uiso 1 1 calc R U . . .
H7B H 0.797477 0.397602 0.624550 0.232 Uiso 1 1 calc R U . . .
H7C H 0.903763 0.368388 0.614787 0.232 Uiso 1 1 calc R U . . .
C8 C 0.8690(11) 0.5635(17) 0.5740(8) 0.143(7) Uani 1 1 d D . . . .
H8A H 0.934187 0.552029 0.594091 0.214 Uiso 1 1 calc R U . . .
H8B H 0.828537 0.589600 0.601070 0.214 Uiso 1 1 calc R U . . .
H8C H 0.869832 0.617246 0.543792 0.214 Uiso 1 1 calc R U . . .
C9 C 0.3354(15) 0.204(2) 0.3863(13) 0.259(14) Uani 1 1 d D U . . .
H9A H 0.325258 0.255434 0.354369 0.388 Uiso 1 1 calc R U . . .
H9B H 0.305079 0.232338 0.417709 0.388 Uiso 1 1 calc R U . . .
H9C H 0.307203 0.134376 0.373903 0.388 Uiso 1 1 calc R U . . .
C10 C 0.4911(16) 0.1455(16) 0.3591(8) 0.186(9) Uani 1 1 d D U . . .
H10A H 0.473889 0.189411 0.324576 0.278 Uiso 1 1 calc R U . . .
H10B H 0.470421 0.070740 0.351001 0.278 Uiso 1 1 calc R U . . .
H10C H 0.560537 0.147402 0.371023 0.278 Uiso 1 1 calc R U . . .
C11 C 0.4581(17) 0.1160(17) 0.4556(8) 0.194(10) Uani 1 1 d D U . . .
H11A H 0.429776 0.045470 0.444174 0.292 Uiso 1 1 calc R U . . .
H11B H 0.428326 0.145364 0.486859 0.292 Uiso 1 1 calc R U . . .
H11C H 0.526989 0.107449 0.468343 0.292 Uiso 1 1 calc R U . . .
C12 C 0.4419(14) 0.1907(15) 0.4065(8) 0.134(6) Uani 1 1 d D U . . .
C13 C 0.4421(15) 0.1759(14) 0.6132(7) 0.164(7) Uani 1 1 d D U . . .
H13A H 0.453845 0.111281 0.637197 0.246 Uiso 1 1 calc R U . . .
H13B H 0.460283 0.161566 0.575814 0.246 Uiso 1 1 calc R U . . .
H13C H 0.374072 0.194698 0.608473 0.246 Uiso 1 1 calc R U . . .
C14 C 0.6087(13) 0.2493(18) 0.6403(9) 0.195(9) Uani 1 1 d D U . . .
H14A H 0.646837 0.307734 0.660418 0.293 Uiso 1 1 calc R U . . .
H14B H 0.619604 0.246854 0.600556 0.293 Uiso 1 1 calc R U . . .
H14C H 0.627595 0.180217 0.658902 0.293 Uiso 1 1 calc R U . . .
C15 C 0.4838(14) 0.2882(15) 0.7021(6) 0.155(7) Uani 1 1 d D U . . .
H15A H 0.521668 0.350010 0.718730 0.232 Uiso 1 1 calc R U . . .
H15B H 0.502491 0.223433 0.725026 0.232 Uiso 1 1 calc R U . . .
H15C H 0.415737 0.302795 0.701844 0.232 Uiso 1 1 calc R U . . .
C16 C 0.5017(12) 0.2701(14) 0.6418(6) 0.118(5) Uani 1 1 d D U . . .
C22 C 0.1336(9) 0.6093(16) 0.7892(7) 0.130(7) Uani 1 1 d . . . . .
C23 C 0.1235(15) 0.539(2) 0.8346(10) 0.210(12) Uani 1 1 d . . . . .
H23 H 0.160848 0.476389 0.844301 0.252 Uiso 1 1 calc R U . . .
C24 C 0.0484(14) 0.577(2) 0.8644(10) 0.200(12) Uani 1 1 d . . . . .
H24 H 0.032424 0.542639 0.897438 0.240 Uiso 1 1 calc R U . . .
C25 C 0.0020(10) 0.6678(17) 0.8397(7) 0.120(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.657(3) . ?
Cu1 S1 2.210(5) . ?
Cu1 S2 2.219(5) . ?
Cu1 O00G 2.022(17) . ?
Cu2 Cu3 2.731(3) 3_666 ?
Cu2 Cu3 2.837(3) . ?
Cu2 Cu5 2.814(2) 2_546 ?
Cu2 S1 2.165(4) . ?
Cu2 S3 2.149(4) . ?
Cu3 Cu4 2.734(2) . ?
Cu3 S1 2.446(5) 3_666 ?
Cu3 S2 2.250(3) . ?
Cu3 S3 2.559(4) . ?
Cu3 O00C 2.042(10) . ?
Cu4 S1 2.278(4) 3_666 ?
Cu4 S3 2.319(5) . ?
Cu4 O00A 2.101(10) . ?
Cu4 N1 2.019(6) . ?
Cu5 S2 2.221(5) 4_476 ?
Cu5 S3 2.253(4) 2_556 ?
Cu5 N2 1.969(6) . ?
S1 C12 1.894(19) . ?
S2 C5 1.821(16) . ?
S3 C16 1.868(15) . ?
S4 C22 1.692(16) . ?
S4 C25 1.688(14) . ?
F1 C1 1.348(9) . ?
F2 C1 1.340(9) . ?
F3 C1 1.336(9) . ?
F4 C3 1.316(10) . ?
F5 C3 1.324(10) . ?
F6 C3 1.313(10) . ?
O00A C4 1.221(16) . ?
O00C C4 1.266(15) . ?
O00G C2 1.27(4) . ?
O015 C2 1.40(4) . ?
N1 C17 1.3900 . ?
N1 C21 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C19 C22 1.491(13) . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
N2 C29 1.3900 . ?
N2 C28 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C26 1.3900 . ?
C26 C27 1.3900 . ?
C26 C25 1.501(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C1 C2 1.498(19) . ?
C3 C4 1.534(14) . ?
C5 C6 1.537(16) . ?
C5 C7 1.536(18) . ?
C5 C8 1.506(18) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C12 1.517(19) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C12 1.523(17) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.476(18) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C16 1.531(18) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C16 1.543(17) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C16 1.511(15) . ?
C22 C23 1.41(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.44(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.39(2) . ?

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
S1 Cu1 Cu2 51.84(10) . . ?
S1 Cu1 S2 119.92(19) . . ?
S2 Cu1 Cu2 86.12(12) . . ?
O00G Cu1 Cu2 140.3(6) . . ?
O00G Cu1 S1 115.6(6) . . ?
O00G Cu1 S2 123.4(6) . . ?
Cu1 Cu2 Cu3 81.11(9) . . ?
Cu1 Cu2 Cu3 99.40(8) . 3_666 ?
Cu1 Cu2 Cu5 175.13(11) . 2_546 ?
Cu3 Cu2 Cu3 111.21(9) 3_666 . ?
Cu3 Cu2 Cu5 85.32(8) 3_666 2_546 ?
Cu5 Cu2 Cu3 98.38(8) 2_546 . ?
S1 Cu2 Cu1 53.37(12) . . ?
S1 Cu2 Cu3 58.59(13) . 3_666 ?
S1 Cu2 Cu3 125.88(13) . . ?
S1 Cu2 Cu5 129.45(15) . 2_546 ?
S3 Cu2 Cu1 124.47(14) . . ?
S3 Cu2 Cu3 59.87(12) . . ?
S3 Cu2 Cu3 129.61(14) . 3_666 ?
S3 Cu2 Cu5 51.90(11) . 2_546 ?
S3 Cu2 S1 169.6(2) . . ?
Cu2 Cu3 Cu2 68.79(9) 3_666 . ?
Cu2 Cu3 Cu4 92.56(9) 3_666 . ?
Cu4 Cu3 Cu2 90.03(8) . . ?
S1 Cu3 Cu2 96.59(13) 3_666 . ?
S1 Cu3 Cu2 49.07(10) 3_666 3_666 ?
S1 Cu3 Cu4 51.82(10) 3_666 . ?
S1 Cu3 S3 89.65(14) 3_666 . ?
S2 Cu3 Cu2 79.02(12) . 3_666 ?
S2 Cu3 Cu2 81.31(13) . . ?
S2 Cu3 Cu4 169.62(14) . . ?
S2 Cu3 S1 123.25(17) . 3_666 ?
S2 Cu3 S3 122.81(18) . . ?
S3 Cu3 Cu2 97.72(12) . 3_666 ?
S3 Cu3 Cu2 46.59(9) . . ?
S3 Cu3 Cu4 51.85(10) . . ?
O00C Cu3 Cu2 147.8(4) . 3_666 ?
O00C Cu3 Cu2 142.3(4) . . ?
O00C Cu3 Cu4 81.8(3) . . ?
O00C Cu3 S1 106.5(4) . 3_666 ?
O00C Cu3 S2 108.5(3) . . ?
O00C Cu3 S3 103.3(3) . . ?
S1 Cu4 Cu3 57.56(11) 3_666 . ?
S1 Cu4 S3 100.28(14) 3_666 . ?
S3 Cu4 Cu3 60.19(10) . . ?
O00A Cu4 Cu3 84.1(2) . . ?
O00A Cu4 S1 112.1(3) . 3_666 ?
O00A Cu4 S3 105.6(3) . . ?
N1 Cu4 Cu3 177.5(3) . . ?
N1 Cu4 S1 123.4(3) . 3_666 ?
N1 Cu4 S3 117.3(3) . . ?
N1 Cu4 O00A 97.4(4) . . ?
S2 Cu5 Cu2 77.64(10) 4_476 2_556 ?
S2 Cu5 S3 114.20(14) 4_476 2_556 ?
S3 Cu5 Cu2 48.66(9) 2_556 2_556 ?
N2 Cu5 Cu2 143.1(3) . 2_556 ?
N2 Cu5 S2 125.9(3) . 4_476 ?
N2 Cu5 S3 119.9(3) . 2_556 ?
Cu1 S1 Cu3 123.9(2) . 3_666 ?
Cu1 S1 Cu4 94.54(16) . 3_666 ?
Cu2 S1 Cu1 74.80(15) . . ?
Cu2 S1 Cu3 72.34(13) . 3_666 ?
Cu2 S1 Cu4 125.4(2) . 3_666 ?
Cu4 S1 Cu3 70.62(14) 3_666 3_666 ?
C12 S1 Cu1 118.4(7) . . ?
C12 S1 Cu2 112.4(6) . . ?
C12 S1 Cu3 115.8(6) . 3_666 ?
C12 S1 Cu4 119.3(6) . 3_666 ?
Cu1 S2 Cu3 106.26(17) . . ?
Cu1 S2 Cu5 97.20(17) . 4_675 ?
Cu5 S2 Cu3 114.35(19) 4_675 . ?
C5 S2 Cu1 109.1(7) . . ?
C5 S2 Cu3 115.1(5) . . ?
C5 S2 Cu5 112.9(5) . 4_675 ?
Cu2 S3 Cu3 73.54(11) . . ?
Cu2 S3 Cu4 123.70(18) . . ?
Cu2 S3 Cu5 79.44(14) . 2_546 ?
Cu4 S3 Cu3 67.96(13) . . ?
Cu5 S3 Cu3 125.38(17) 2_546 . ?
Cu5 S3 Cu4 90.84(15) 2_546 . ?
C16 S3 Cu2 112.0(5) . . ?
C16 S3 Cu3 116.7(5) . . ?
C16 S3 Cu4 121.4(5) . . ?
C16 S3 Cu5 117.2(6) . 2_546 ?
C25 S4 C22 94.3(9) . . ?
C4 O00A Cu4 120.8(10) . . ?
C4 O00C Cu3 125.5(10) . . ?
C2 O00G Cu1 135(3) . . ?
C17 N1 Cu4 124.8(5) . . ?
C17 N1 C21 120.0 . . ?
C21 N1 Cu4 115.1(5) . . ?
N1 C17 H17 120.0 . . ?
N1 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 C22 124.1(10) . . ?
C20 C19 C22 115.9(10) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
N1 C21 H21 120.0 . . ?
C20 C21 N1 120.0 . . ?
C20 C21 H21 120.0 . . ?
C29 N2 Cu5 118.9(6) . . ?
C29 N2 C28 120.0 . . ?
C28 N2 Cu5 121.1(6) . . ?
N2 C29 H29 120.0 . . ?
N2 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C26 C30 C29 120.0 . . ?
C26 C30 H30 120.0 . . ?
C30 C26 C27 120.0 . . ?
C30 C26 C25 116.1(10) . . ?
C27 C26 C25 123.9(10) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
N2 C28 H28 120.0 . . ?
C27 C28 N2 120.0 . . ?
C27 C28 H28 120.0 . . ?
F1 C1 C2 94(2) . . ?
F2 C1 F1 117.8(12) . . ?
F2 C1 C2 94(2) . . ?
F3 C1 F1 117.9(12) . . ?
F3 C1 F2 120.7(13) . . ?
F3 C1 C2 101(3) . . ?
O00G C2 O015 102(3) . . ?
O00G C2 C1 133(4) . . ?
O015 C2 C1 123(4) . . ?
F4 C3 F5 109.3(16) . . ?
F4 C3 C4 108.7(17) . . ?
F5 C3 C4 112.5(15) . . ?
F6 C3 F4 106.1(14) . . ?
F6 C3 F5 107.8(14) . . ?
F6 C3 C4 112.1(15) . . ?
O00A C4 O00C 127.5(16) . . ?
O00A C4 C3 114.0(13) . . ?
O00C C4 C3 118.4(15) . . ?
C6 C5 S2 110.8(12) . . ?
C7 C5 S2 109.3(11) . . ?
C7 C5 C6 109.1(14) . . ?
C8 C5 S2 108.3(12) . . ?
C8 C5 C6 111.7(14) . . ?
C8 C5 C7 107.6(16) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C9 H9A 109.5 . . ?
C12 C9 H9B 109.5 . . ?
C12 C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C10 H10A 109.5 . . ?
C12 C10 H10B 109.5 . . ?
C12 C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
C9 C12 S1 110.4(14) . . ?
C9 C12 C10 110.8(19) . . ?
C10 C12 S1 106.0(13) . . ?
C11 C12 S1 110.6(14) . . ?
C11 C12 C9 110.0(19) . . ?
C11 C12 C10 108.8(17) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C13 H13A 109.5 . . ?
C16 C13 H13B 109.5 . . ?
C16 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C14 H14A 109.5 . . ?
C16 C14 H14B 109.5 . . ?
C16 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
C13 C16 S3 109.2(11) . . ?
C13 C16 C14 109.7(17) . . ?
C14 C16 S3 106.5(11) . . ?
C15 C16 S3 108.6(12) . . ?
C15 C16 C13 111.6(14) . . ?
C15 C16 C14 111.1(15) . . ?
C19 C22 S4 121.3(13) . . ?
C23 C22 S4 111.3(10) . . ?
C23 C22 C19 127.3(15) . . ?
C22 C23 H23 124.7 . . ?
C22 C23 C24 110.5(18) . . ?
C24 C23 H23 124.7 . . ?
C23 C24 H24 123.5 . . ?
C25 C24 C23 112.9(18) . . ?
C25 C24 H24 123.5 . . ?
C26 C25 S4 121.7(14) . . ?
C24 C25 S4 110.9(12) . . ?
C24 C25 C26 127.0(14) . . ?

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 C12 C9 166.6(14) . . . . ?
Cu1 S1 C12 C10 -73.3(15) . . . . ?
Cu1 S1 C12 C11 44.5(16) . . . . ?
Cu1 S2 C5 C6 53.3(14) . . . . ?
Cu1 S2 C5 C7 -66.9(13) . . . . ?
Cu1 S2 C5 C8 176.2(9) . . . . ?
Cu1 O00G C2 O015 12(5) . . . . ?
Cu1 O00G C2 C1 178(2) . . . . ?
Cu2 S1 C12 C9 82.3(17) . . . . ?
Cu2 S1 C12 C10 -157.6(12) . . . . ?
Cu2 S1 C12 C11 -39.7(16) . . . . ?
Cu2 S3 C16 C13 -54.6(12) . . . . ?
Cu2 S3 C16 C14 63.8(14) . . . . ?
Cu2 S3 C16 C15 -176.5(11) . . . . ?
Cu3 S1 C12 C9 1.8(18) 3_666 . . . ?
Cu3 S1 C12 C10 122.0(12) 3_666 . . . ?
Cu3 S1 C12 C11 -120.2(14) 3_666 . . . ?
Cu3 S2 C5 C6 172.6(11) . . . . ?
Cu3 S2 C5 C7 52.4(15) . . . . ?
Cu3 S2 C5 C8 -64.5(12) . . . . ?
Cu3 S3 C16 C13 -136.6(10) . . . . ?
Cu3 S3 C16 C14 -18.2(14) . . . . ?
Cu3 S3 C16 C15 101.5(12) . . . . ?
Cu3 O00C C4 O00A -5(3) . . . . ?
Cu3 O00C C4 C3 171.8(13) . . . . ?
Cu4 S1 C12 C9 -79.5(16) 3_666 . . . ?
Cu4 S1 C12 C10 40.7(16) 3_666 . . . ?
Cu4 S1 C12 C11 158.5(12) 3_666 . . . ?
Cu4 S3 C16 C13 144.1(10) . . . . ?
Cu4 S3 C16 C14 -97.6(12) . . . . ?
Cu4 S3 C16 C15 22.1(14) . . . . ?
Cu4 O00A C4 O00C 1(3) . . . . ?
Cu4 O00A C4 C3 -175.5(12) . . . . ?
Cu4 N1 C17 C18 176.0(7) . . . . ?
Cu4 N1 C21 C20 -176.4(6) . . . . ?
Cu5 S2 C5 C6 -53.6(15) 4_675 . . . ?
Cu5 S2 C5 C7 -173.7(11) 4_675 . . . ?
Cu5 S2 C5 C8 69.3(11) 4_675 . . . ?
Cu5 S3 C16 C13 34.6(12) 2_546 . . . ?
Cu5 S3 C16 C14 152.9(11) 2_546 . . . ?
Cu5 S3 C16 C15 -87.4(13) 2_546 . . . ?
Cu5 N2 C29 C30 177.4(7) . . . . ?
Cu5 N2 C28 C27 -177.3(7) . . . . ?
S4 C22 C23 C24 -2(3) . . . . ?
F1 C1 C2 O00G -53(5) . . . . ?
F1 C1 C2 O015 109(3) . . . . ?
F2 C1 C2 O00G 65(5) . . . . ?
F2 C1 C2 O015 -132(3) . . . . ?
F3 C1 C2 O00G -173(4) . . . . ?
F3 C1 C2 O015 -10(4) . . . . ?
F4 C3 C4 O00A -65(2) . . . . ?
F4 C3 C4 O00C 117(2) . . . . ?
F5 C3 C4 O00A 56(2) . . . . ?
F5 C3 C4 O00C -121(2) . . . . ?
F6 C3 C4 O00A 177.5(19) . . . . ?
F6 C3 C4 O00C 0(3) . . . . ?
N1 C17 C18 C19 0.0 . . . . ?
C17 N1 C21 C20 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C17 C18 C19 C22 178.4(13) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C18 C19 C22 S4 -13.9(18) . . . . ?
C18 C19 C22 C23 170.0(19) . . . . ?
C19 C20 C21 N1 0.0 . . . . ?
C19 C22 C23 C24 174.1(19) . . . . ?
C20 C19 C22 S4 164.6(9) . . . . ?
C20 C19 C22 C23 -12(3) . . . . ?
C21 N1 C17 C18 0.0 . . . . ?
N2 C29 C30 C26 0.0 . . . . ?
C29 N2 C28 C27 0.0 . . . . ?
C29 C30 C26 C27 0.0 . . . . ?
C29 C30 C26 C25 179.5(11) . . . . ?
C30 C26 C27 C28 0.0 . . . . ?
C30 C26 C25 S4 -173.5(9) . . . . ?
C30 C26 C25 C24 -1(3) . . . . ?
C26 C27 C28 N2 0.0 . . . . ?
C27 C26 C25 S4 6.0(18) . . . . ?
C27 C26 C25 C24 178.1(19) . . . . ?
C28 N2 C29 C30 0.0 . . . . ?
C22 S4 C25 C26 174.2(14) . . . . ?
C22 S4 C25 C24 1.0(19) . . . . ?
C22 C19 C20 C21 -178.6(12) . . . . ?
C22 C23 C24 C25 3(3) . . . . ?
C23 C24 C25 S4 -2(3) . . . . ?
C23 C24 C25 C26 -175.3(18) . . . . ?
C25 S4 C22 C19 -175.9(14) . . . . ?
C25 S4 C22 C23 0.8(18) . . . . ?
C25 C26 C27 C28 -179.5(12) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 24 electrons were 
found in a volume of 420Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.6[H2O] per formula unit 
which account for 24 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.031 -0.248 0.146 105.4 5.7 '0.13 C4H9NO'
2 0.031 0.248 0.854 105.4 5.3 '0.13 C4H9NO'
3 0.031 0.252 0.354 105.4 5.3 '0.13 C4H9NO'
4 -0.031 0.748 0.646 105.4 5.5 '0.13 C4H9NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.673
_oxdiff_exptl_absorpt_empirical_full_min 0.693
