# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_d24948
_audit_block_doi                 10.5517/ccdc.csd.cc2jmgvh
_database_code_depnum_ccdc_archive 'CCDC 2342417'
loop_
_audit_author_name
_audit_author_address
'Penki Sashankh'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2024-03-22 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_audit_creation_date             2024-03-15
_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         'C33 H33 Cu3 N6 O6 S3, C H2 Cl2'
_chemical_formula_sum            'C34 H35 Cl2 Cu3 N6 O6 S3'
_chemical_formula_weight         981.38
_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'
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                   12.8659(8)
_cell_length_b                   14.5520(10)
_cell_length_c                   14.7553(8)
_cell_angle_alpha                102.293(2)
_cell_angle_beta                 107.274(2)
_cell_angle_gamma                114.886(2)
_cell_volume                     2203.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9332
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.31
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.792
_exptl_absorpt_coefficient_mu    1.744
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1136 before and 0.0801 after correction.
The Ratio of minimum to maximum transmission is 0.7711.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            64947
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.440
_diffrn_reflns_theta_min         2.503
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5811
_reflns_number_total             8118
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.474
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         8118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.018
_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)+(0.0451P)²+2.4216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1157
_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:
 C01L(H01W,H01X)
2.b Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00S(H00S), C00U(H00U), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C013(H013), C015(H015), C016(H016), C017(H017), C019(H019), C01A(H01D),
 C01B(H01E), C01C(H01F), C01F(H01M)
2.c Idealised Me refined as rotating group:
 C018(H01A,H01B,H01C), C01D(H01G,H01H,H01I), C01E(H01J,H01K,H01L), C01G(H01N,
 H01O,H01P), C01H(H01Q,H01R,H01S), C01K(H01T,H01U,H01V)
;
_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
Cu01 Cu 0.76534(5) 0.31292(4) 0.87585(4) 0.04057(15) Uani 1 1 d . . . . .
Cu02 Cu 0.57457(5) 0.12048(4) 0.70285(4) 0.04073(15) Uani 1 1 d . . . . .
Cu03 Cu 0.60319(5) 0.13914(4) 0.90057(4) 0.04036(15) Uani 1 1 d . . . . .
S004 S 0.80308(10) 0.26491(10) 1.01110(8) 0.0434(3) Uani 1 1 d . . . . .
S005 S 0.76376(10) 0.24691(10) 0.72576(8) 0.0471(3) Uani 1 1 d . . . . .
S006 S 0.54108(11) -0.00737(10) 0.76764(8) 0.0462(3) Uani 1 1 d . . . . .
Cl07 Cl 0.70910(19) 0.49375(14) 0.38452(13) 0.1045(6) Uani 1 1 d . . . . .
Cl8 Cl 0.9709(2) 0.6255(2) 0.5355(2) 0.1597(10) Uani 1 1 d . . . . .
N009 N 0.5035(3) 0.1788(3) 0.9617(2) 0.0388(8) Uani 1 1 d . . . . .
N00A N 0.4028(3) 0.0758(3) 0.6060(2) 0.0382(8) Uani 1 1 d . . . . .
N00C N 0.7642(3) 0.4479(3) 0.8749(3) 0.0420(8) Uani 1 1 d . . . . .
O00D O 0.3812(4) 0.4177(3) 0.4122(3) 0.0694(10) Uani 1 1 d . . . . .
N10 N 0.7861(5) 0.6794(4) 1.2446(3) 0.0611(11) Uani 1 1 d . . . . .
O2 O 0.6850(4) 0.6626(4) 1.2462(3) 0.0808(12) Uani 1 1 d . . . . .
O3 O -0.0678(4) -0.1126(3) 0.6281(3) 0.0826(12) Uani 1 1 d . . . . .
O00H O 0.8890(4) 0.7425(4) 1.3184(3) 0.0908(13) Uani 1 1 d . . . . .
N11 N -0.0187(4) -0.1238(4) 0.7062(3) 0.0602(11) Uani 1 1 d . . . . .
O1 O 0.4070(4) 0.3181(4) 0.2985(3) 0.0904(14) Uani 1 1 d . . . . .
C00K C 0.7719(4) 0.5107(4) 0.9673(3) 0.0403(10) Uani 1 1 d . . . . .
N12 N 0.3967(4) 0.3415(4) 0.3784(3) 0.0586(11) Uani 1 1 d . . . . .
C00M C 0.3690(4) 0.1066(4) 0.9023(3) 0.0395(10) Uani 1 1 d . . . . .
C00N C 0.4002(4) 0.1431(3) 0.5483(3) 0.0348(9) Uani 1 1 d . . . . .
C00O C 0.2970(4) -0.0096(4) 0.5863(3) 0.0417(10) Uani 1 1 d . . . . .
C00P C 0.5492(4) 0.2614(4) 1.0472(3) 0.0419(10) Uani 1 1 d . . . . .
C00Q C 0.7818(4) 0.6219(4) 1.1480(3) 0.0463(11) Uani 1 1 d . . . . .
C00R C 0.1747(4) 0.0518(4) 0.7599(3) 0.0480(11) Uani 1 1 d . . . . .
H00R H 0.129013 0.065385 0.706100 0.058 Uiso 1 1 calc R U . . .
C00S C 0.2883(4) -0.0864(4) 0.6377(3) 0.0479(11) Uani 1 1 d . . . . .
H00S H 0.203333 -0.143424 0.616200 0.057 Uiso 1 1 calc R U . . .
O00T O -0.0747(4) -0.2009(4) 0.7264(3) 0.0971(15) Uani 1 1 d . . . . .
C00U C 0.3029(4) 0.1264(4) 0.8231(3) 0.0454(11) Uani 1 1 d . . . . .
H00U H 0.345854 0.191425 0.812296 0.054 Uiso 1 1 calc R U . . .
C00V C 0.1150(4) -0.0415(4) 0.7763(3) 0.0470(11) Uani 1 1 d . . . . .
C00W C 0.7894(4) 0.3430(3) 1.1103(3) 0.0412(10) Uani 1 1 d . . . . .
C00X C 0.8932(4) 0.6374(4) 1.1441(4) 0.0529(12) Uani 1 1 d . . . . .
H00X H 0.972647 0.686193 1.202925 0.064 Uiso 1 1 calc R U . . .
C00Y C 0.6841(4) 0.3360(4) 1.1148(3) 0.0437(10) Uani 1 1 d . . . . .
H00Y H 0.701004 0.391147 1.174357 0.052 Uiso 1 1 calc R U . . .
C00Z C 0.8873(4) 0.5802(4) 1.0525(3) 0.0516(12) Uani 1 1 d . . . . .
H00Z H 0.963185 0.589126 1.048673 0.062 Uiso 1 1 calc R U . . .
C010 C 0.3753(5) -0.0931(4) 0.7088(3) 0.0475(11) Uani 1 1 d . . . . .
C011 C 0.7488(4) 0.3349(4) 0.6642(3) 0.0485(12) Uani 1 1 d . . . . .
C012 C 0.7671(4) 0.4878(4) 0.8039(3) 0.0464(11) Uani 1 1 d . . . . .
C013 C 0.3049(4) 0.0106(4) 0.9169(3) 0.0472(11) Uani 1 1 d . . . . .
H013 H 0.349608 -0.003581 0.970782 0.057 Uiso 1 1 calc R U . . .
C014 C 0.4006(4) 0.2732(4) 0.4393(3) 0.0450(11) Uani 1 1 d . . . . .
C015 C 0.1785(4) -0.0635(4) 0.8546(3) 0.0516(12) Uani 1 1 d . . . . .
H015 H 0.134864 -0.128774 0.864800 0.062 Uiso 1 1 calc R U . . .
C016 C 0.7530(4) 0.4284(4) 0.7036(3) 0.0523(12) Uani 1 1 d . . . . .
H016 H 0.745295 0.463743 0.656934 0.063 Uiso 1 1 calc R U . . .
C017 C 0.4169(4) 0.2448(4) 0.5941(3) 0.0425(10) Uani 1 1 d . . . . .
H017 H 0.428927 0.269400 0.663431 0.051 Uiso 1 1 calc R U . . .
C018 C 0.4594(5) 0.2820(4) 1.0847(4) 0.0598(13) Uani 1 1 d . . . . .
H01A H 0.423418 0.228147 1.113412 0.090 Uiso 1 1 calc R U . . .
H01B H 0.390453 0.274580 1.026686 0.090 Uiso 1 1 calc R U . . .
H01C H 0.506672 0.356408 1.137982 0.090 Uiso 1 1 calc R U . . .
C019 C 0.3872(5) 0.1082(4) 0.4479(3) 0.0530(12) Uani 1 1 d . . . . .
H019 H 0.377959 0.039171 0.417101 0.064 Uiso 1 1 calc R U . . .
C01A C 0.6665(5) 0.5520(4) 1.0648(4) 0.0609(14) Uani 1 1 d . . . . .
H01D H 0.590734 0.542300 1.069328 0.073 Uiso 1 1 calc R U . . .
C01B C 0.6609(4) 0.4956(4) 0.9739(4) 0.0570(13) Uani 1 1 d . . . . .
H01E H 0.580968 0.446227 0.915678 0.068 Uiso 1 1 calc R U . . .
C01C C 0.4160(4) 0.3108(4) 0.5391(3) 0.0480(11) Uani 1 1 d . . . . .
H01F H 0.425859 0.380186 0.569362 0.058 Uiso 1 1 calc R U . . .
C01D C 0.9163(5) 0.4237(4) 1.2019(3) 0.0620(14) Uani 1 1 d . . . . .
H01G H 0.975327 0.470670 1.179562 0.093 Uiso 1 1 calc R U . . .
H01H H 0.950929 0.383539 1.232865 0.093 Uiso 1 1 calc R U . . .
H01I H 0.905265 0.469478 1.252977 0.093 Uiso 1 1 calc R U . . .
C01E C 0.1703(5) -0.0401(5) 0.5052(4) 0.0660(15) Uani 1 1 d . . . . .
H01J H 0.153692 -0.088098 0.438437 0.099 Uiso 1 1 calc R U . . .
H01K H 0.172642 0.026756 0.500281 0.099 Uiso 1 1 calc R U . . .
H01L H 0.102420 -0.078880 0.524403 0.099 Uiso 1 1 calc R U . . .
C01F C 0.3878(5) 0.1745(4) 0.3932(4) 0.0557(13) Uani 1 1 d . . . . .
H01M H 0.379541 0.151913 0.324838 0.067 Uiso 1 1 calc R U . . .
C01G C 0.3300(5) -0.1902(4) 0.7403(4) 0.0686(15) Uani 1 1 d . . . . .
H01N H 0.361480 -0.237133 0.717281 0.103 Uiso 1 1 calc R U . . .
H01O H 0.236762 -0.232793 0.708522 0.103 Uiso 1 1 calc R U . . .
H01P H 0.362668 -0.163455 0.815488 0.103 Uiso 1 1 calc R U . . .
C01H C 0.7394(6) 0.2986(5) 0.5564(4) 0.0762(17) Uani 1 1 d . . . . .
H01Q H 0.729833 0.349246 0.524994 0.114 Uiso 1 1 calc R U . . .
H01R H 0.665376 0.224103 0.514528 0.114 Uiso 1 1 calc R U . . .
H01S H 0.816864 0.299006 0.559968 0.114 Uiso 1 1 calc R U . . .
C01K C 0.7856(6) 0.6005(5) 0.8211(4) 0.0799(18) Uani 1 1 d . . . . .
H01T H 0.829841 0.632741 0.782092 0.120 Uiso 1 1 calc R U . . .
H01U H 0.836583 0.647623 0.894710 0.120 Uiso 1 1 calc R U . . .
H01V H 0.702495 0.594587 0.797797 0.120 Uiso 1 1 calc R U . . .
C01L C 0.8281(6) 0.6189(5) 0.4852(4) 0.0771(17) Uani 1 1 d . . . . .
H01W H 0.839932 0.678846 0.460136 0.093 Uiso 1 1 calc R U . . .
H01X H 0.800899 0.630850 0.540556 0.093 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
Cu01 Cu02 2.7987(8) . ?
Cu01 Cu03 2.6990(7) . ?
Cu01 S004 2.2384(11) . ?
Cu01 S005 2.2089(12) . ?
Cu01 N00C 1.973(4) . ?
Cu02 Cu03 2.7680(7) . ?
Cu02 S005 2.2139(13) . ?
Cu02 S006 2.2110(12) . ?
Cu02 N00A 1.967(3) . ?
Cu03 S004 2.2135(13) . ?
Cu03 S006 2.2104(12) . ?
Cu03 N009 1.970(3) . ?
S004 C00W 1.754(4) . ?
S005 C011 1.761(5) . ?
S006 C010 1.749(5) . ?
Cl07 C01L 1.738(6) . ?
Cl8 C01L 1.716(6) . ?
N009 C00M 1.429(5) . ?
N009 C00P 1.305(5) . ?
N00A C00N 1.431(5) . ?
N00A C00O 1.292(5) . ?
N00C C00K 1.421(5) . ?
N00C C012 1.303(5) . ?
O00D N12 1.236(5) . ?
N10 O2 1.226(5) . ?
N10 O00H 1.214(5) . ?
N10 C00Q 1.464(6) . ?
O3 N11 1.219(5) . ?
N11 O00T 1.207(5) . ?
N11 C00V 1.465(6) . ?
O1 N12 1.217(5) . ?
C00K C00Z 1.376(6) . ?
C00K C01B 1.386(6) . ?
N12 C014 1.480(6) . ?
C00M C00U 1.390(6) . ?
C00M C013 1.394(6) . ?
C00N C017 1.383(6) . ?
C00N C019 1.394(5) . ?
C00O C00S 1.464(6) . ?
C00O C01E 1.514(6) . ?
C00P C00Y 1.453(6) . ?
C00P C018 1.526(6) . ?
C00Q C00X 1.375(6) . ?
C00Q C01A 1.364(6) . ?
C00R H00R 0.9500 . ?
C00R C00U 1.384(6) . ?
C00R C00V 1.365(6) . ?
C00S H00S 0.9500 . ?
C00S C010 1.342(6) . ?
C00U H00U 0.9500 . ?
C00V C015 1.386(6) . ?
C00W C00Y 1.338(6) . ?
C00W C01D 1.508(6) . ?
C00X H00X 0.9500 . ?
C00X C00Z 1.390(6) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C010 C01G 1.517(6) . ?
C011 C016 1.332(7) . ?
C011 C01H 1.517(6) . ?
C012 C016 1.461(6) . ?
C012 C01K 1.507(7) . ?
C013 H013 0.9500 . ?
C013 C015 1.366(6) . ?
C014 C01C 1.378(6) . ?
C014 C01F 1.369(6) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C017 C01C 1.385(6) . ?
C018 H01A 0.9800 . ?
C018 H01B 0.9800 . ?
C018 H01C 0.9800 . ?
C019 H019 0.9500 . ?
C019 C01F 1.382(6) . ?
C01A H01D 0.9500 . ?
C01A C01B 1.380(6) . ?
C01B H01E 0.9500 . ?
C01C H01F 0.9500 . ?
C01D H01G 0.9800 . ?
C01D H01H 0.9800 . ?
C01D H01I 0.9800 . ?
C01E H01J 0.9800 . ?
C01E H01K 0.9800 . ?
C01E H01L 0.9800 . ?
C01F H01M 0.9500 . ?
C01G H01N 0.9800 . ?
C01G H01O 0.9800 . ?
C01G H01P 0.9800 . ?
C01H H01Q 0.9800 . ?
C01H H01R 0.9800 . ?
C01H H01S 0.9800 . ?
C01K H01T 0.9800 . ?
C01K H01U 0.9800 . ?
C01K H01V 0.9800 . ?
C01L H01W 0.9900 . ?
C01L H01X 0.9900 . ?

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
Cu03 Cu01 Cu02 60.428(19) . . ?
S004 Cu01 Cu02 107.14(4) . . ?
S004 Cu01 Cu03 52.26(3) . . ?
S005 Cu01 Cu02 50.82(3) . . ?
S005 Cu01 Cu03 106.46(4) . . ?
S005 Cu01 S004 129.70(5) . . ?
N00C Cu01 Cu02 115.52(10) . . ?
N00C Cu01 Cu03 129.69(10) . . ?
N00C Cu01 S004 126.70(10) . . ?
N00C Cu01 S005 102.32(10) . . ?
Cu03 Cu02 Cu01 58.001(18) . . ?
S005 Cu02 Cu01 50.66(3) . . ?
S005 Cu02 Cu03 104.06(4) . . ?
S006 Cu02 Cu01 102.38(4) . . ?
S006 Cu02 Cu03 51.23(3) . . ?
S006 Cu02 S005 124.86(5) . . ?
N00A Cu02 Cu01 132.15(10) . . ?
N00A Cu02 Cu03 114.38(9) . . ?
N00A Cu02 S005 130.38(10) . . ?
N00A Cu02 S006 103.85(10) . . ?
Cu01 Cu03 Cu02 61.571(19) . . ?
S004 Cu03 Cu01 53.10(3) . . ?
S004 Cu03 Cu02 108.93(3) . . ?
S006 Cu03 Cu01 105.58(4) . . ?
S006 Cu03 Cu02 51.25(3) . . ?
S006 Cu03 S004 125.53(5) . . ?
N009 Cu03 Cu01 110.09(10) . . ?
N009 Cu03 Cu02 123.07(9) . . ?
N009 Cu03 S004 103.64(10) . . ?
N009 Cu03 S006 130.25(11) . . ?
Cu03 S004 Cu01 74.63(4) . . ?
C00W S004 Cu01 110.68(14) . . ?
C00W S004 Cu03 103.73(15) . . ?
Cu01 S005 Cu02 78.51(4) . . ?
C011 S005 Cu01 104.94(17) . . ?
C011 S005 Cu02 110.36(15) . . ?
Cu03 S006 Cu02 77.52(4) . . ?
C010 S006 Cu02 103.72(15) . . ?
C010 S006 Cu03 110.77(15) . . ?
C00M N009 Cu03 113.3(2) . . ?
C00P N009 Cu03 126.3(3) . . ?
C00P N009 C00M 120.4(3) . . ?
C00N N00A Cu02 114.4(3) . . ?
C00O N00A Cu02 126.7(3) . . ?
C00O N00A C00N 118.8(3) . . ?
C00K N00C Cu01 113.9(3) . . ?
C012 N00C Cu01 127.5(3) . . ?
C012 N00C C00K 118.4(4) . . ?
O2 N10 C00Q 117.9(5) . . ?
O00H N10 O2 123.4(5) . . ?
O00H N10 C00Q 118.7(4) . . ?
O3 N11 C00V 118.1(4) . . ?
O00T N11 O3 122.8(4) . . ?
O00T N11 C00V 119.0(4) . . ?
C00Z C00K N00C 120.6(4) . . ?
C00Z C00K C01B 119.8(4) . . ?
C01B C00K N00C 119.5(4) . . ?
O00D N12 C014 117.0(4) . . ?
O1 N12 O00D 124.7(4) . . ?
O1 N12 C014 118.3(4) . . ?
C00U C00M N009 120.1(4) . . ?
C00U C00M C013 119.2(4) . . ?
C013 C00M N009 120.4(4) . . ?
C017 C00N N00A 119.9(3) . . ?
C017 C00N C019 120.2(4) . . ?
C019 C00N N00A 119.8(4) . . ?
N00A C00O C00S 123.7(4) . . ?
N00A C00O C01E 122.3(4) . . ?
C00S C00O C01E 114.0(4) . . ?
N009 C00P C00Y 124.2(4) . . ?
N009 C00P C018 120.2(4) . . ?
C00Y C00P C018 115.5(4) . . ?
C00X C00Q N10 119.4(4) . . ?
C01A C00Q N10 118.8(4) . . ?
C01A C00Q C00X 121.7(4) . . ?
C00U C00R H00R 120.5 . . ?
C00V C00R H00R 120.5 . . ?
C00V C00R C00U 118.9(4) . . ?
C00O C00S H00S 113.3 . . ?
C010 C00S C00O 133.4(4) . . ?
C010 C00S H00S 113.3 . . ?
C00M C00U H00U 119.9 . . ?
C00R C00U C00M 120.3(4) . . ?
C00R C00U H00U 119.9 . . ?
C00R C00V N11 119.3(4) . . ?
C00R C00V C015 122.1(4) . . ?
C015 C00V N11 118.6(4) . . ?
C00Y C00W S004 128.7(3) . . ?
C00Y C00W C01D 119.0(4) . . ?
C01D C00W S004 112.2(3) . . ?
C00Q C00X H00X 120.6 . . ?
C00Q C00X C00Z 118.8(4) . . ?
C00Z C00X H00X 120.6 . . ?
C00P C00Y H00Y 113.4 . . ?
C00W C00Y C00P 133.1(4) . . ?
C00W C00Y H00Y 113.4 . . ?
C00K C00Z C00X 120.2(4) . . ?
C00K C00Z H00Z 119.9 . . ?
C00X C00Z H00Z 119.9 . . ?
C00S C010 S006 128.6(4) . . ?
C00S C010 C01G 118.4(4) . . ?
C01G C010 S006 112.9(4) . . ?
C016 C011 S005 127.8(3) . . ?
C016 C011 C01H 119.6(5) . . ?
C01H C011 S005 112.5(4) . . ?
N00C C012 C016 123.4(4) . . ?
N00C C012 C01K 121.2(4) . . ?
C016 C012 C01K 115.4(4) . . ?
C00M C013 H013 119.6 . . ?
C015 C013 C00M 120.7(4) . . ?
C015 C013 H013 119.6 . . ?
C01C C014 N12 119.2(4) . . ?
C01F C014 N12 118.1(4) . . ?
C01F C014 C01C 122.7(4) . . ?
C00V C015 H015 120.6 . . ?
C013 C015 C00V 118.8(4) . . ?
C013 C015 H015 120.6 . . ?
C011 C016 C012 133.2(4) . . ?
C011 C016 H016 113.4 . . ?
C012 C016 H016 113.4 . . ?
C00N C017 H017 119.9 . . ?
C00N C017 C01C 120.2(4) . . ?
C01C C017 H017 119.9 . . ?
C00P C018 H01A 109.5 . . ?
C00P C018 H01B 109.5 . . ?
C00P C018 H01C 109.5 . . ?
H01A C018 H01B 109.5 . . ?
H01A C018 H01C 109.5 . . ?
H01B C018 H01C 109.5 . . ?
C00N C019 H019 120.1 . . ?
C01F C019 C00N 119.7(4) . . ?
C01F C019 H019 120.1 . . ?
C00Q C01A H01D 120.3 . . ?
C00Q C01A C01B 119.4(4) . . ?
C01B C01A H01D 120.3 . . ?
C00K C01B H01E 120.0 . . ?
C01A C01B C00K 120.1(4) . . ?
C01A C01B H01E 120.0 . . ?
C014 C01C C017 118.3(4) . . ?
C014 C01C H01F 120.9 . . ?
C017 C01C H01F 120.9 . . ?
C00W C01D H01G 109.5 . . ?
C00W C01D H01H 109.5 . . ?
C00W C01D H01I 109.5 . . ?
H01G C01D H01H 109.5 . . ?
H01G C01D H01I 109.5 . . ?
H01H C01D H01I 109.5 . . ?
C00O C01E H01J 109.5 . . ?
C00O C01E H01K 109.5 . . ?
C00O C01E H01L 109.5 . . ?
H01J C01E H01K 109.5 . . ?
H01J C01E H01L 109.5 . . ?
H01K C01E H01L 109.5 . . ?
C014 C01F C019 118.8(4) . . ?
C014 C01F H01M 120.6 . . ?
C019 C01F H01M 120.6 . . ?
C010 C01G H01N 109.5 . . ?
C010 C01G H01O 109.5 . . ?
C010 C01G H01P 109.5 . . ?
H01N C01G H01O 109.5 . . ?
H01N C01G H01P 109.5 . . ?
H01O C01G H01P 109.5 . . ?
C011 C01H H01Q 109.5 . . ?
C011 C01H H01R 109.5 . . ?
C011 C01H H01S 109.5 . . ?
H01Q C01H H01R 109.5 . . ?
H01Q C01H H01S 109.5 . . ?
H01R C01H H01S 109.5 . . ?
C012 C01K H01T 109.5 . . ?
C012 C01K H01U 109.5 . . ?
C012 C01K H01V 109.5 . . ?
H01T C01K H01U 109.5 . . ?
H01T C01K H01V 109.5 . . ?
H01U C01K H01V 109.5 . . ?
Cl07 C01L H01W 109.0 . . ?
Cl07 C01L H01X 109.0 . . ?
Cl8 C01L Cl07 112.8(3) . . ?
Cl8 C01L H01W 109.0 . . ?
Cl8 C01L H01X 109.0 . . ?
H01W C01L H01X 107.8 . . ?

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
Cu01 S004 C00W C00Y 72.8(4) . . . . ?
Cu01 S004 C00W C01D -110.0(3) . . . . ?
Cu01 S005 C011 C016 7.4(5) . . . . ?
Cu01 S005 C011 C01H -177.1(3) . . . . ?
Cu01 N00C C00K C00Z 80.7(4) . . . . ?
Cu01 N00C C00K C01B -94.5(4) . . . . ?
Cu01 N00C C012 C016 9.3(6) . . . . ?
Cu01 N00C C012 C01K -170.7(4) . . . . ?
Cu02 S005 C011 C016 90.4(4) . . . . ?
Cu02 S005 C011 C01H -94.1(3) . . . . ?
Cu02 S006 C010 C00S 2.6(5) . . . . ?
Cu02 S006 C010 C01G 178.4(3) . . . . ?
Cu02 N00A C00N C017 -78.0(4) . . . . ?
Cu02 N00A C00N C019 98.8(4) . . . . ?
Cu02 N00A C00O C00S 2.4(6) . . . . ?
Cu02 N00A C00O C01E -176.1(3) . . . . ?
Cu03 S004 C00W C00Y -5.8(4) . . . . ?
Cu03 S004 C00W C01D 171.5(3) . . . . ?
Cu03 S006 C010 C00S 84.2(4) . . . . ?
Cu03 S006 C010 C01G -99.9(3) . . . . ?
Cu03 N009 C00M C00U -87.2(4) . . . . ?
Cu03 N009 C00M C013 87.0(4) . . . . ?
Cu03 N009 C00P C00Y -2.9(6) . . . . ?
Cu03 N009 C00P C018 179.7(3) . . . . ?
S004 C00W C00Y C00P 4.7(8) . . . . ?
S005 C011 C016 C012 -1.8(8) . . . . ?
N009 C00M C00U C00R 174.6(4) . . . . ?
N009 C00M C013 C015 -174.4(4) . . . . ?
N009 C00P C00Y C00W 0.8(8) . . . . ?
N00A C00N C017 C01C 179.2(4) . . . . ?
N00A C00N C019 C01F -178.4(4) . . . . ?
N00A C00O C00S C010 -2.1(8) . . . . ?
N00C C00K C00Z C00X -176.9(4) . . . . ?
N00C C00K C01B C01A 176.8(4) . . . . ?
N00C C012 C016 C011 -8.3(8) . . . . ?
O00D N12 C014 C01C -14.5(6) . . . . ?
O00D N12 C014 C01F 165.1(4) . . . . ?
N10 C00Q C00X C00Z 178.5(4) . . . . ?
N10 C00Q C01A C01B -178.7(5) . . . . ?
O2 N10 C00Q C00X -178.8(4) . . . . ?
O2 N10 C00Q C01A -0.5(7) . . . . ?
O3 N11 C00V C00R 8.9(7) . . . . ?
O3 N11 C00V C015 -168.2(5) . . . . ?
O00H N10 C00Q C00X 2.4(7) . . . . ?
O00H N10 C00Q C01A -179.3(5) . . . . ?
N11 C00V C015 C013 176.7(4) . . . . ?
O1 N12 C014 C01C 166.5(4) . . . . ?
O1 N12 C014 C01F -13.9(6) . . . . ?
C00K N00C C012 C016 -176.6(4) . . . . ?
C00K N00C C012 C01K 3.5(6) . . . . ?
N12 C014 C01C C017 178.7(4) . . . . ?
N12 C014 C01F C019 -178.0(4) . . . . ?
C00M N009 C00P C00Y 177.2(4) . . . . ?
C00M N009 C00P C018 -0.2(6) . . . . ?
C00M C013 C015 C00V 0.2(7) . . . . ?
C00N N00A C00O C00S 177.8(4) . . . . ?
C00N N00A C00O C01E -0.7(6) . . . . ?
C00N C017 C01C C014 -1.1(6) . . . . ?
C00N C019 C01F C014 -0.4(7) . . . . ?
C00O N00A C00N C017 106.1(5) . . . . ?
C00O N00A C00N C019 -77.1(5) . . . . ?
C00O C00S C010 S006 -1.0(8) . . . . ?
C00O C00S C010 C01G -176.7(5) . . . . ?
C00P N009 C00M C00U 92.8(5) . . . . ?
C00P N009 C00M C013 -93.1(5) . . . . ?
C00Q C00X C00Z C00K 0.8(7) . . . . ?
C00Q C01A C01B C00K -0.5(8) . . . . ?
C00R C00V C015 C013 -0.4(7) . . . . ?
O00T N11 C00V C00R -172.9(5) . . . . ?
O00T N11 C00V C015 10.0(7) . . . . ?
C00U C00M C013 C015 -0.2(7) . . . . ?
C00U C00R C00V N11 -176.5(4) . . . . ?
C00U C00R C00V C015 0.5(7) . . . . ?
C00V C00R C00U C00M -0.5(7) . . . . ?
C00X C00Q C01A C01B -0.3(8) . . . . ?
C00Z C00K C01B C01A 1.6(7) . . . . ?
C012 N00C C00K C00Z -94.3(5) . . . . ?
C012 N00C C00K C01B 90.5(5) . . . . ?
C013 C00M C00U C00R 0.4(6) . . . . ?
C017 C00N C019 C01F -1.6(7) . . . . ?
C018 C00P C00Y C00W 178.2(5) . . . . ?
C019 C00N C017 C01C 2.4(6) . . . . ?
C01A C00Q C00X C00Z 0.2(7) . . . . ?
C01B C00K C00Z C00X -1.7(7) . . . . ?
C01C C014 C01F C019 1.6(7) . . . . ?
C01D C00W C00Y C00P -172.4(4) . . . . ?
C01E C00O C00S C010 176.6(5) . . . . ?
C01F C014 C01C C017 -0.9(7) . . . . ?
C01H C011 C016 C012 -177.0(5) . . . . ?
C01K C012 C016 C011 171.7(5) . . . . ?

_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 0.000 0.000 0.000 246.8 101.2 ?

_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_d24755
_audit_block_doi                 10.5517/ccdc.csd.cc2jmh0p
_database_code_depnum_ccdc_archive 'CCDC 2342422'
loop_
_audit_author_name
_audit_author_address
'Penki Sashankh'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2024-03-22 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_audit_creation_date             2023-11-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C24 H23 Cu F6 N2 S)'
_chemical_formula_sum            'C48 H46 Cu2 F12 N4 S2'
_chemical_formula_weight         1098.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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                   11.8903(8)
_cell_length_b                   13.8732(10)
_cell_length_c                   15.8152(12)
_cell_angle_alpha                90.204(2)
_cell_angle_beta                 90.424(2)
_cell_angle_gamma                107.321(2)
_cell_volume                     2490.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6138
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.785
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.9508
_exptl_absorpt_correction_T_min  0.7846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22560
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.199
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       ?
_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                5542
_reflns_number_total             8585
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.883
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         8585
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0740
_refine_ls_restrained_S_all      1.063
_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)+9.3488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1422
_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.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C5(H5), C36(H36), C29(H29), C18(H18), C45(H45), C27(H27), C42(H42),
 C3(H3), C20(H20)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C33(H33A,H33B,H33C), C22(H22A,H22B,H22C), C49(H49A,H49B,
 H49C), C23(H23A,H23B,H23C), C48(H48A,H48B,H48C), C47(H47A,H47B,H47C), C32(H32A,
 H32B,H32C), C7(H7A,H7B,H7C), C31(H31A,H31B,H31C), C24(H24A,H24B,H24C), C8(H8A,
 H8B,H8C)
;
_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 0.03370(6) 0.43674(6) 0.10497(5) 0.0474(2) Uani 1 1 d . . . . .
Cu2 Cu 0.94837(7) 0.90550(6) 0.40208(5) 0.0509(2) Uani 1 1 d . . . . .
S1 S 0.01277(14) 0.55569(13) 0.18758(11) 0.0538(4) Uani 1 1 d . . . . .
S2 S 0.98599(16) 1.03132(13) 0.31498(12) 0.0635(5) Uani 1 1 d . . . . .
F6 F 0.0899(4) 0.7506(3) 0.2768(3) 0.0826(13) Uani 1 1 d . . . . .
F11 F 0.9210(4) 1.0951(3) 0.1432(2) 0.0830(13) Uani 1 1 d . . . . .
F12 F 0.9095(4) 1.2009(3) 0.2377(3) 0.0862(14) Uani 1 1 d . . . . .
F5 F 0.1097(5) 0.6459(3) 0.3654(3) 0.1093(18) Uani 1 1 d . . . . .
N1 N 0.2053(4) 0.4547(3) 0.1124(3) 0.0428(12) Uani 1 1 d . . . . .
F10 F 0.7541(4) 1.1082(3) 0.1780(3) 0.1019(16) Uani 1 1 d . . . . .
N3 N 0.7756(4) 0.8457(3) 0.3939(3) 0.0437(12) Uani 1 1 d . . . . .
N4 N 1.0921(5) 0.8058(4) 0.5081(3) 0.0515(13) Uani 1 1 d . . . . .
N2 N -0.1285(4) 0.2668(4) 0.0041(3) 0.0518(13) Uani 1 1 d . . . . .
F4 F 0.2588(4) 0.7500(4) 0.3126(4) 0.128(2) Uani 1 1 d . . . . .
F7 F 0.5275(4) 0.8055(4) 0.4202(4) 0.1165(19) Uani 1 1 d . . . . .
C6 C 0.2579(5) 0.3826(4) -0.0179(4) 0.0430(14) Uani 1 1 d . . . . .
F1 F 0.4513(4) 0.5190(5) 0.0807(4) 0.139(3) Uani 1 1 d . . . . .
C25 C 0.7352(5) 0.7503(4) 0.4376(4) 0.0403(14) Uani 1 1 d . . . . .
F8 F 0.5130(4) 0.8817(4) 0.3143(5) 0.168(3) Uani 1 1 d . . . . .
C1 C 0.2354(5) 0.3733(4) 0.0686(4) 0.0415(14) Uani 1 1 d . . . . .
C17 C -0.1427(5) 0.1355(4) -0.0983(4) 0.0479(15) Uani 1 1 d . . . . .
C34 C 0.7060(5) 0.8808(4) 0.3475(4) 0.0452(15) Uani 1 1 d . . . . .
C40 C 1.1627(5) 0.7649(4) 0.5593(4) 0.0433(14) Uani 1 1 d . . . . .
C16 C -0.1990(5) 0.1875(4) -0.0463(4) 0.0451(15) Uani 1 1 d . . . . .
C10 C 0.2825(5) 0.5247(5) 0.1544(4) 0.0464(15) Uani 1 1 d . . . . .
C30 C 0.7068(5) 0.7478(4) 0.5231(4) 0.0455(15) Uani 1 1 d . . . . .
C39 C 1.0378(6) 0.8452(5) 0.4684(4) 0.0514(16) Uani 1 1 d . . . . .
C46 C 1.2820(5) 0.8169(4) 0.5657(4) 0.0480(15) Uani 1 1 d . . . . .
C12 C 0.2559(5) 0.5989(5) 0.2074(4) 0.0497(16) Uani 1 1 d . . . . .
H12 H 0.322196 0.645342 0.233807 0.060 Uiso 1 1 calc R U . . .
C26 C 0.7379(5) 0.6628(5) 0.3945(4) 0.0492(15) Uani 1 1 d . . . . .
C5 C 0.2778(5) 0.2992(5) -0.0584(4) 0.0509(16) Uani 1 1 d . . . . .
H5 H 0.294953 0.303443 -0.117092 0.061 Uiso 1 1 calc R U . . .
F9 F 0.5448(4) 0.7432(5) 0.3091(5) 0.169(3) Uani 1 1 d . . . . .
F3 F 0.4794(4) 0.6168(5) 0.1765(5) 0.182(4) Uani 1 1 d . . . . .
C36 C 0.7422(6) 0.9675(4) 0.2935(4) 0.0510(16) Uani 1 1 d . . . . .
H36 H 0.679703 0.984482 0.265538 0.061 Uiso 1 1 calc R U . . .
C44 C 1.1111(5) 0.6761(5) 0.6029(4) 0.0504(16) Uani 1 1 d . . . . .
C37 C 0.8517(6) 1.0287(4) 0.2762(4) 0.0477(15) Uani 1 1 d . . . . .
C15 C -0.0665(5) 0.3323(5) 0.0426(4) 0.0506(16) Uani 1 1 d . . . . .
C19 C -0.3362(6) 0.0358(5) -0.1481(4) 0.0565(17) Uani 1 1 d . . . . .
C9 C 0.2591(6) 0.4759(5) -0.0657(4) 0.0605(18) Uani 1 1 d . . . . .
H9A H 0.192221 0.498708 -0.048139 0.091 Uiso 1 1 calc R U . . .
H9B H 0.252908 0.460986 -0.126428 0.091 Uiso 1 1 calc R U . . .
H9C H 0.332771 0.529137 -0.053673 0.091 Uiso 1 1 calc R U . . .
C28 C 0.6731(5) 0.5669(5) 0.5223(4) 0.0558(17) Uani 1 1 d . . . . .
C29 C 0.6748(5) 0.6553(5) 0.5629(4) 0.0551(17) Uani 1 1 d . . . . .
H29 H 0.653202 0.652520 0.620778 0.066 Uiso 1 1 calc R U . . .
C4 C 0.2733(5) 0.2113(5) -0.0165(5) 0.0562(18) Uani 1 1 d . . . . .
C13 C 0.1506(5) 0.6129(4) 0.2256(4) 0.0453(15) Uani 1 1 d . . . . .
C43 C 1.3007(6) 0.6914(5) 0.6657(4) 0.0571(17) Uani 1 1 d . . . . .
C18 C -0.2150(6) 0.0598(4) -0.1489(4) 0.0532(16) Uani 1 1 d . . . . .
H18 H -0.179595 0.023099 -0.185514 0.064 Uiso 1 1 calc R U . . .
C2 C 0.2299(6) 0.2860(5) 0.1133(4) 0.0532(16) Uani 1 1 d . . . . .
C14 C 0.1538(6) 0.6900(5) 0.2946(5) 0.0586(18) Uani 1 1 d . . . . .
C45 C 1.3484(6) 0.7775(5) 0.6195(4) 0.0582(18) Uani 1 1 d . . . . .
H45 H 1.430414 0.811096 0.624842 0.070 Uiso 1 1 calc R U . . .
C38 C 0.8583(7) 1.1080(5) 0.2085(5) 0.0593(18) Uani 1 1 d . . . . .
C21 C -0.3209(5) 0.1657(5) -0.0420(4) 0.0528(16) Uani 1 1 d . . . . .
C27 C 0.7064(6) 0.5728(5) 0.4394(5) 0.0580(18) Uani 1 1 d . . . . .
H27 H 0.708009 0.512655 0.411134 0.070 Uiso 1 1 calc R U . . .
C33 C 0.7128(6) 0.8437(5) 0.5705(4) 0.0635(19) Uani 1 1 d . . . . .
H33A H 0.786994 0.895301 0.557587 0.095 Uiso 1 1 calc R U . . .
H33B H 0.708838 0.830467 0.631397 0.095 Uiso 1 1 calc R U . . .
H33C H 0.646443 0.867654 0.553298 0.095 Uiso 1 1 calc R U . . .
C42 C 1.1831(6) 0.6406(5) 0.6558(4) 0.0560(17) Uani 1 1 d . . . . .
H42 H 1.150294 0.579681 0.685956 0.067 Uiso 1 1 calc R U . . .
C35 C 0.5734(6) 0.8290(5) 0.3448(5) 0.0593(18) Uani 1 1 d . . . . .
C3 C 0.2499(6) 0.2066(5) 0.0678(5) 0.0605(18) Uani 1 1 d . . . . .
H3 H 0.247128 0.146245 0.097027 0.073 Uiso 1 1 calc R U . . .
C20 C -0.3865(5) 0.0888(5) -0.0943(4) 0.0592(18) Uani 1 1 d . . . . .
H20 H -0.469953 0.072049 -0.092930 0.071 Uiso 1 1 calc R U . . .
C11 C 0.4129(6) 0.5336(6) 0.1530(5) 0.066(2) Uani 1 1 d . . . . .
C22 C -0.0111(6) 0.1613(6) -0.0988(5) 0.076(2) Uani 1 1 d . . . . .
H22A H 0.023003 0.232712 -0.112989 0.114 Uiso 1 1 calc R U . . .
H22B H 0.012648 0.119397 -0.140953 0.114 Uiso 1 1 calc R U . . .
H22C H 0.017065 0.148630 -0.042748 0.114 Uiso 1 1 calc R U . . .
C49 C 1.3343(6) 0.9111(5) 0.5154(5) 0.071(2) Uani 1 1 d . . . . .
H49A H 1.329308 0.894188 0.455004 0.107 Uiso 1 1 calc R U . . .
H49B H 1.417087 0.940867 0.531906 0.107 Uiso 1 1 calc R U . . .
H49C H 1.290748 0.959548 0.526562 0.107 Uiso 1 1 calc R U . . .
C23 C -0.4103(6) -0.0463(5) -0.2056(5) 0.077(2) Uani 1 1 d . . . . .
H23A H -0.386319 -0.030696 -0.264340 0.115 Uiso 1 1 calc R U . . .
H23B H -0.493573 -0.050188 -0.199682 0.115 Uiso 1 1 calc R U . . .
H23C H -0.399195 -0.111137 -0.190008 0.115 Uiso 1 1 calc R U . . .
C48 C 1.3764(7) 0.6532(6) 0.7263(5) 0.084(2) Uani 1 1 d . . . . .
H48A H 1.410265 0.606474 0.696521 0.126 Uiso 1 1 calc R U . . .
H48B H 1.327947 0.617988 0.773138 0.126 Uiso 1 1 calc R U . . .
H48C H 1.439920 0.710329 0.748510 0.126 Uiso 1 1 calc R U . . .
C47 C 0.9809(6) 0.6233(6) 0.5943(5) 0.082(2) Uani 1 1 d . . . . .
H47A H 0.936811 0.670447 0.608760 0.123 Uiso 1 1 calc R U . . .
H47B H 0.958863 0.565475 0.632564 0.123 Uiso 1 1 calc R U . . .
H47C H 0.962522 0.599735 0.535852 0.123 Uiso 1 1 calc R U . . .
C32 C 0.6384(7) 0.4667(5) 0.5681(5) 0.087(3) Uani 1 1 d . . . . .
H32A H 0.674160 0.475682 0.624715 0.130 Uiso 1 1 calc R U . . .
H32B H 0.666115 0.417569 0.536241 0.130 Uiso 1 1 calc R U . . .
H32C H 0.552429 0.441959 0.572933 0.130 Uiso 1 1 calc R U . . .
C7 C 0.2033(7) 0.2763(6) 0.2061(4) 0.083(2) Uani 1 1 d . . . . .
H7A H 0.272140 0.316240 0.238367 0.125 Uiso 1 1 calc R U . . .
H7B H 0.184414 0.205199 0.222452 0.125 Uiso 1 1 calc R U . . .
H7C H 0.135906 0.301008 0.217926 0.125 Uiso 1 1 calc R U . . .
F2 F 0.4379(5) 0.4693(7) 0.1996(6) 0.221(5) Uani 1 1 d . . . . .
C31 C 0.7753(7) 0.6657(6) 0.3033(4) 0.076(2) Uani 1 1 d . . . . .
H31A H 0.708768 0.665636 0.266355 0.114 Uiso 1 1 calc R U . . .
H31B H 0.800865 0.606220 0.290758 0.114 Uiso 1 1 calc R U . . .
H31C H 0.840650 0.727012 0.293530 0.114 Uiso 1 1 calc R U . . .
C24 C -0.3777(6) 0.2236(6) 0.0160(5) 0.086(3) Uani 1 1 d . . . . .
H24A H -0.346184 0.223858 0.073436 0.129 Uiso 1 1 calc R U . . .
H24B H -0.463128 0.191429 0.016207 0.129 Uiso 1 1 calc R U . . .
H24C H -0.360886 0.293234 -0.003972 0.129 Uiso 1 1 calc R U . . .
C8 C 0.2902(7) 0.1227(6) -0.0651(6) 0.091(3) Uani 1 1 d . . . . .
H8A H 0.307501 0.074700 -0.025453 0.137 Uiso 1 1 calc R U . . .
H8B H 0.356019 0.146721 -0.104267 0.137 Uiso 1 1 calc R U . . .
H8C H 0.218172 0.089187 -0.097034 0.137 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S1 2.1741(17) . ?
Cu1 N1 1.983(4) . ?
Cu1 C15 1.854(7) . ?
Cu2 S2 2.1693(18) . ?
Cu2 N3 1.976(5) . ?
Cu2 C39 1.858(7) . ?
S1 C13 1.698(6) . ?
S2 C37 1.697(6) . ?
F6 C14 1.320(7) . ?
F11 C38 1.321(7) . ?
F12 C38 1.330(7) . ?
F5 C14 1.314(8) . ?
N1 C1 1.456(7) . ?
N1 C10 1.297(7) . ?
F10 C38 1.327(8) . ?
N3 C25 1.448(7) . ?
N3 C34 1.301(7) . ?
N4 C40 1.400(7) . ?
N4 C39 1.147(7) . ?
N2 C16 1.408(7) . ?
N2 C15 1.153(7) . ?
F4 C14 1.306(8) . ?
F7 C35 1.317(8) . ?
C6 C1 1.396(8) . ?
C6 C5 1.402(8) . ?
C6 C9 1.498(8) . ?
F1 C11 1.271(8) . ?
C25 C30 1.395(8) . ?
C25 C26 1.398(8) . ?
F8 C35 1.263(7) . ?
C1 C2 1.390(8) . ?
C17 C16 1.391(8) . ?
C17 C18 1.389(8) . ?
C17 C22 1.498(8) . ?
C34 C36 1.437(8) . ?
C34 C35 1.526(8) . ?
C40 C46 1.390(8) . ?
C40 C44 1.390(8) . ?
C16 C21 1.392(8) . ?
C10 C12 1.433(8) . ?
C10 C11 1.519(8) . ?
C30 C29 1.381(8) . ?
C30 C33 1.507(8) . ?
C46 C45 1.377(8) . ?
C46 C49 1.502(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.356(8) . ?
C26 C27 1.391(8) . ?
C26 C31 1.511(9) . ?
C5 H5 0.9500 . ?
C5 C4 1.378(9) . ?
F9 C35 1.266(8) . ?
F3 C11 1.243(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.356(8) . ?
C44 C42 1.385(8) . ?
C44 C47 1.507(9) . ?
C37 C38 1.523(8) . ?
C19 C18 1.379(8) . ?
C19 C20 1.373(9) . ?
C19 C23 1.511(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C28 C29 1.377(9) . ?
C28 C27 1.369(9) . ?
C28 C32 1.516(8) . ?
C29 H29 0.9500 . ?
C4 C3 1.361(9) . ?
C4 C8 1.512(8) . ?
C13 C14 1.517(8) . ?
C43 C45 1.375(9) . ?
C43 C42 1.374(9) . ?
C43 C48 1.511(9) . ?
C18 H18 0.9500 . ?
C2 C3 1.392(9) . ?
C2 C7 1.502(9) . ?
C45 H45 0.9500 . ?
C21 C20 1.386(8) . ?
C21 C24 1.507(9) . ?
C27 H27 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C42 H42 0.9500 . ?
C3 H3 0.9500 . ?
C20 H20 0.9500 . ?
C11 F2 1.261(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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
N1 Cu1 S1 102.70(14) . . ?
C15 Cu1 S1 135.7(2) . . ?
C15 Cu1 N1 121.5(2) . . ?
N3 Cu2 S2 103.94(14) . . ?
C39 Cu2 S2 135.5(2) . . ?
C39 Cu2 N3 120.4(2) . . ?
C13 S1 Cu1 104.4(2) . . ?
C37 S2 Cu2 104.0(2) . . ?
C1 N1 Cu1 111.0(3) . . ?
C10 N1 Cu1 126.3(4) . . ?
C10 N1 C1 122.5(5) . . ?
C25 N3 Cu2 112.1(3) . . ?
C34 N3 Cu2 124.9(4) . . ?
C34 N3 C25 122.6(5) . . ?
C39 N4 C40 175.6(6) . . ?
C15 N2 C16 176.7(7) . . ?
C1 C6 C5 116.5(6) . . ?
C1 C6 C9 122.0(5) . . ?
C5 C6 C9 121.5(6) . . ?
C30 C25 N3 120.3(5) . . ?
C30 C25 C26 121.1(5) . . ?
C26 C25 N3 118.2(5) . . ?
C6 C1 N1 118.6(5) . . ?
C2 C1 N1 118.4(5) . . ?
C2 C1 C6 122.7(6) . . ?
C16 C17 C22 120.9(6) . . ?
C18 C17 C16 116.4(6) . . ?
C18 C17 C22 122.7(6) . . ?
N3 C34 C36 125.8(6) . . ?
N3 C34 C35 121.1(5) . . ?
C36 C34 C35 113.1(5) . . ?
C46 C40 N4 117.9(5) . . ?
C44 C40 N4 119.3(5) . . ?
C44 C40 C46 122.8(6) . . ?
C17 C16 N2 118.0(5) . . ?
C17 C16 C21 123.5(5) . . ?
C21 C16 N2 118.4(6) . . ?
N1 C10 C12 125.0(5) . . ?
N1 C10 C11 121.8(5) . . ?
C12 C10 C11 113.2(5) . . ?
C25 C30 C33 120.7(5) . . ?
C29 C30 C25 117.9(6) . . ?
C29 C30 C33 121.4(6) . . ?
N4 C39 Cu2 178.3(6) . . ?
C40 C46 C49 120.8(6) . . ?
C45 C46 C40 116.8(6) . . ?
C45 C46 C49 122.4(6) . . ?
C10 C12 H12 115.0 . . ?
C13 C12 C10 129.9(5) . . ?
C13 C12 H12 115.0 . . ?
C25 C26 C31 121.6(6) . . ?
C27 C26 C25 117.4(6) . . ?
C27 C26 C31 121.0(6) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 C6 122.6(6) . . ?
C4 C5 H5 118.7 . . ?
C34 C36 H36 115.0 . . ?
C37 C36 C34 130.0(6) . . ?
C37 C36 H36 115.0 . . ?
C40 C44 C47 120.6(6) . . ?
C42 C44 C40 117.4(6) . . ?
C42 C44 C47 122.0(6) . . ?
C36 C37 S2 131.3(5) . . ?
C36 C37 C38 115.8(6) . . ?
C38 C37 S2 112.9(5) . . ?
N2 C15 Cu1 179.4(6) . . ?
C18 C19 C23 120.3(6) . . ?
C20 C19 C18 118.1(6) . . ?
C20 C19 C23 121.6(6) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C29 C28 C32 121.4(7) . . ?
C27 C28 C29 117.7(6) . . ?
C27 C28 C32 120.9(7) . . ?
C30 C29 H29 118.6 . . ?
C28 C29 C30 122.8(6) . . ?
C28 C29 H29 118.6 . . ?
C5 C4 C8 119.6(7) . . ?
C3 C4 C5 118.1(6) . . ?
C3 C4 C8 122.2(7) . . ?
C12 C13 S1 131.3(5) . . ?
C12 C13 C14 115.3(5) . . ?
C14 C13 S1 113.3(4) . . ?
C45 C43 C48 120.6(7) . . ?
C42 C43 C45 118.9(6) . . ?
C42 C43 C48 120.5(6) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 C17 122.7(6) . . ?
C19 C18 H18 118.7 . . ?
C1 C2 C3 116.8(6) . . ?
C1 C2 C7 122.2(6) . . ?
C3 C2 C7 121.0(6) . . ?
F6 C14 C13 113.5(6) . . ?
F5 C14 F6 104.6(6) . . ?
F5 C14 C13 111.3(6) . . ?
F4 C14 F6 105.1(6) . . ?
F4 C14 F5 106.9(7) . . ?
F4 C14 C13 114.7(6) . . ?
C46 C45 H45 118.7 . . ?
C43 C45 C46 122.5(6) . . ?
C43 C45 H45 118.7 . . ?
F11 C38 F12 106.5(6) . . ?
F11 C38 F10 106.5(6) . . ?
F11 C38 C37 111.5(5) . . ?
F12 C38 C37 111.7(6) . . ?
F10 C38 F12 106.1(5) . . ?
F10 C38 C37 113.9(6) . . ?
C16 C21 C24 121.5(6) . . ?
C20 C21 C16 116.4(6) . . ?
C20 C21 C24 122.1(6) . . ?
C26 C27 H27 118.5 . . ?
C28 C27 C26 122.9(6) . . ?
C28 C27 H27 118.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C44 C42 H42 119.2 . . ?
C43 C42 C44 121.5(6) . . ?
C43 C42 H42 119.2 . . ?
F7 C35 C34 113.2(6) . . ?
F8 C35 F7 102.9(7) . . ?
F8 C35 C34 114.8(6) . . ?
F8 C35 F9 109.7(7) . . ?
F9 C35 F7 101.1(7) . . ?
F9 C35 C34 113.7(6) . . ?
C4 C3 C2 123.2(6) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C19 C20 C21 122.9(6) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
F1 C11 C10 114.5(6) . . ?
F3 C11 F1 104.5(7) . . ?
F3 C11 C10 114.8(6) . . ?
F3 C11 F2 105.6(8) . . ?
F2 C11 F1 104.1(8) . . ?
F2 C11 C10 112.3(7) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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 C13 C12 5.0(7) . . . . ?
Cu1 S1 C13 C14 -172.1(4) . . . . ?
Cu1 N1 C1 C6 86.6(5) . . . . ?
Cu1 N1 C1 C2 -87.7(5) . . . . ?
Cu1 N1 C10 C12 3.8(9) . . . . ?
Cu1 N1 C10 C11 -177.7(5) . . . . ?
Cu2 S2 C37 C36 1.7(7) . . . . ?
Cu2 S2 C37 C38 -176.4(4) . . . . ?
Cu2 N3 C25 C30 88.6(5) . . . . ?
Cu2 N3 C25 C26 -84.7(5) . . . . ?
Cu2 N3 C34 C36 1.1(9) . . . . ?
Cu2 N3 C34 C35 179.6(5) . . . . ?
S1 C13 C14 F6 -45.4(7) . . . . ?
S1 C13 C14 F5 72.2(7) . . . . ?
S1 C13 C14 F4 -166.2(6) . . . . ?
S2 C37 C38 F11 60.2(7) . . . . ?
S2 C37 C38 F12 -58.9(7) . . . . ?
S2 C37 C38 F10 -179.2(5) . . . . ?
N1 C1 C2 C3 175.0(5) . . . . ?
N1 C1 C2 C7 -4.8(9) . . . . ?
N1 C10 C12 C13 0.2(11) . . . . ?
N1 C10 C11 F1 41.0(11) . . . . ?
N1 C10 C11 F3 161.9(8) . . . . ?
N1 C10 C11 F2 -77.4(10) . . . . ?
N3 C25 C30 C29 -176.6(5) . . . . ?
N3 C25 C30 C33 2.5(8) . . . . ?
N3 C25 C26 C27 175.8(5) . . . . ?
N3 C25 C26 C31 -3.3(9) . . . . ?
N3 C34 C36 C37 2.3(11) . . . . ?
N3 C34 C35 F7 46.4(9) . . . . ?
N3 C34 C35 F8 164.2(7) . . . . ?
N3 C34 C35 F9 -68.3(9) . . . . ?
N4 C40 C46 C45 177.1(5) . . . . ?
N4 C40 C46 C49 -3.2(9) . . . . ?
N4 C40 C44 C42 -177.1(5) . . . . ?
N4 C40 C44 C47 0.9(9) . . . . ?
N2 C16 C21 C20 178.4(6) . . . . ?
N2 C16 C21 C24 -1.1(9) . . . . ?
C6 C1 C2 C3 0.9(9) . . . . ?
C6 C1 C2 C7 -178.8(6) . . . . ?
C6 C5 C4 C3 -0.7(9) . . . . ?
C6 C5 C4 C8 177.3(6) . . . . ?
C25 N3 C34 C36 -171.2(6) . . . . ?
C25 N3 C34 C35 7.3(9) . . . . ?
C25 C30 C29 C28 1.7(9) . . . . ?
C25 C26 C27 C28 0.3(10) . . . . ?
C1 N1 C10 C12 -171.6(6) . . . . ?
C1 N1 C10 C11 7.0(9) . . . . ?
C1 C6 C5 C4 1.2(8) . . . . ?
C1 C2 C3 C4 -0.4(10) . . . . ?
C17 C16 C21 C20 -1.1(9) . . . . ?
C17 C16 C21 C24 179.4(6) . . . . ?
C34 N3 C25 C30 -98.3(7) . . . . ?
C34 N3 C25 C26 88.5(7) . . . . ?
C34 C36 C37 S2 -4.0(11) . . . . ?
C34 C36 C37 C38 174.1(6) . . . . ?
C40 C46 C45 C43 -0.5(9) . . . . ?
C40 C44 C42 C43 0.6(9) . . . . ?
C16 C17 C18 C19 -0.5(9) . . . . ?
C16 C21 C20 C19 0.0(10) . . . . ?
C10 N1 C1 C6 -97.4(7) . . . . ?
C10 N1 C1 C2 88.3(7) . . . . ?
C10 C12 C13 S1 -5.6(11) . . . . ?
C10 C12 C13 C14 171.4(6) . . . . ?
C30 C25 C26 C27 2.6(9) . . . . ?
C30 C25 C26 C31 -176.5(6) . . . . ?
C46 C40 C44 C42 1.3(9) . . . . ?
C46 C40 C44 C47 179.4(6) . . . . ?
C12 C10 C11 F1 -140.3(7) . . . . ?
C12 C10 C11 F3 -19.4(11) . . . . ?
C12 C10 C11 F2 101.3(9) . . . . ?
C12 C13 C14 F6 137.0(6) . . . . ?
C12 C13 C14 F5 -105.4(7) . . . . ?
C12 C13 C14 F4 16.2(9) . . . . ?
C26 C25 C30 C29 -3.5(9) . . . . ?
C26 C25 C30 C33 175.5(6) . . . . ?
C5 C6 C1 N1 -175.4(5) . . . . ?
C5 C6 C1 C2 -1.3(8) . . . . ?
C5 C4 C3 C2 0.3(10) . . . . ?
C36 C34 C35 F7 -134.9(6) . . . . ?
C36 C34 C35 F8 -17.1(9) . . . . ?
C36 C34 C35 F9 110.4(7) . . . . ?
C36 C37 C38 F11 -118.3(7) . . . . ?
C36 C37 C38 F12 122.7(6) . . . . ?
C36 C37 C38 F10 2.4(9) . . . . ?
C44 C40 C46 C45 -1.4(9) . . . . ?
C44 C40 C46 C49 178.3(6) . . . . ?
C9 C6 C1 N1 3.7(8) . . . . ?
C9 C6 C1 C2 177.7(6) . . . . ?
C9 C6 C5 C4 -177.8(6) . . . . ?
C29 C28 C27 C26 -2.0(10) . . . . ?
C18 C17 C16 N2 -178.1(5) . . . . ?
C18 C17 C16 C21 1.4(9) . . . . ?
C18 C19 C20 C21 0.8(10) . . . . ?
C45 C43 C42 C44 -2.4(10) . . . . ?
C27 C28 C29 C30 1.0(10) . . . . ?
C33 C30 C29 C28 -177.3(6) . . . . ?
C42 C43 C45 C46 2.3(10) . . . . ?
C35 C34 C36 C37 -176.3(6) . . . . ?
C20 C19 C18 C17 -0.6(10) . . . . ?
C11 C10 C12 C13 -178.4(7) . . . . ?
C22 C17 C16 N2 1.7(9) . . . . ?
C22 C17 C16 C21 -178.8(6) . . . . ?
C22 C17 C18 C19 179.7(6) . . . . ?
C49 C46 C45 C43 179.9(6) . . . . ?
C23 C19 C18 C17 179.1(6) . . . . ?
C23 C19 C20 C21 -178.8(6) . . . . ?
C48 C43 C45 C46 -177.8(6) . . . . ?
C48 C43 C42 C44 177.7(6) . . . . ?
C47 C44 C42 C43 -177.4(6) . . . . ?
C32 C28 C29 C30 179.6(6) . . . . ?
C32 C28 C27 C26 179.4(6) . . . . ?
C7 C2 C3 C4 179.4(6) . . . . ?
C31 C26 C27 C28 179.3(6) . . . . ?
C24 C21 C20 C19 179.4(7) . . . . ?
C8 C4 C3 C2 -177.7(6) . . . . ?

_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_d24754
_audit_block_doi                 10.5517/ccdc.csd.cc2jmgzm
_database_code_depnum_ccdc_archive 'CCDC 2342421'
loop_
_audit_author_name
_audit_author_address
'Penki Sashankh'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2024-03-22 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_audit_creation_date             2023-11-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H29 Cu F6 N2 S'
_chemical_formula_sum            'C27 H29 Cu F6 N2 S'
_chemical_formula_weight         591.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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                   10.3295(5)
_cell_length_b                   11.7668(6)
_cell_length_c                   13.5546(7)
_cell_angle_alpha                105.523(2)
_cell_angle_beta                 104.4380(10)
_cell_angle_gamma                108.1630(10)
_cell_volume                     1405.15(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9480
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.680
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.9226
_exptl_absorpt_correction_T_min  0.6798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20166
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.127
_diffrn_reflns_theta_max         25.127
_diffrn_reflns_theta_min         2.799
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       ?
_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                4117
_reflns_number_total             4988
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.633
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         4988
_refine_ls_number_restraints     327
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.172
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²+1.8845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1065
_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
 F1-C14 \\sim F2-C14
 with sigma of 0.02
 F5-C14 \\sim F6-C14
 with sigma of 0.02
 C14-F3 \\sim C14-F4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F8 \\sim F9 \\sim F7 \\sim F1 \\sim F5 \\sim F3 \\sim F2 \\sim F6 \\sim F4
\\sim N1 \\sim N2 \\sim S1: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3.8A
Uanis(C6) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C13) \\sim Ueq,
Uanis(C23) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C3) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C25) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.005
4. Others
 Sof(F2)=Sof(F6)=Sof(F4)=1-FVAR(1)
 Sof(F1)=Sof(F5)=Sof(F3)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C7(H7)
5.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C23(H23), C5(H5), C21(H21), C3(H3), C4(H4)
5.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C25(H25A,H25B,H25C), C12(H12A,H12B,H12C), C26(H26A,H26B,
 H26C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C)
;
_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 0.49185(4) 0.48401(4) 0.31937(3) 0.04006(14) Uani 1 1 d . . . . .
S1 S 0.48478(10) 0.67251(8) 0.36913(7) 0.0493(2) Uani 1 1 d . U . . .
F8 F 0.1761(3) 0.7609(2) 0.2325(2) 0.0870(8) Uani 1 1 d . U . . .
N1 N 0.3195(3) 0.3781(2) 0.18162(19) 0.0322(5) Uani 1 1 d . U . . .
F9 F 0.3428(3) 0.8496(2) 0.3847(2) 0.0949(9) Uani 1 1 d . U . . .
N2 N 0.7013(3) 0.3814(3) 0.4193(2) 0.0442(6) Uani 1 1 d . . . . .
F7 F 0.3932(4) 0.8493(3) 0.2442(3) 0.1200(12) Uani 1 1 d . U . . .
C6 C 0.2427(3) 0.1534(3) 0.1693(2) 0.0347(7) Uani 1 1 d . U . . .
C1 C 0.3113(3) 0.2487(3) 0.1336(2) 0.0306(6) Uani 1 1 d . U . . .
C19 C 0.7997(3) 0.3360(3) 0.4697(3) 0.0382(7) Uani 1 1 d . U . . .
C24 C 0.9063(3) 0.4185(3) 0.5723(3) 0.0382(7) Uani 1 1 d . U . . .
C2 C 0.3852(3) 0.2269(3) 0.0621(3) 0.0390(7) Uani 1 1 d . U . . .
C15 C 0.2353(3) 0.5494(3) 0.1795(2) 0.0365(7) Uani 1 1 d . U . . .
H15 H 0.157951 0.563636 0.137101 0.044 Uiso 1 1 calc R U . . .
C13 C 0.2279(3) 0.4215(3) 0.1384(2) 0.0338(7) Uani 1 1 d . U . . .
C23 C 1.0020(4) 0.3708(4) 0.6198(3) 0.0477(8) Uani 1 1 d . U . . .
H23 H 1.076551 0.424087 0.689818 0.057 Uiso 1 1 calc R U . . .
C5 C 0.2492(3) 0.0344(3) 0.1302(3) 0.0410(7) Uani 1 1 d . U . . .
H5 H 0.203753 -0.031789 0.153314 0.049 Uiso 1 1 calc R U . . .
C20 C 0.7852(4) 0.2127(3) 0.4137(3) 0.0447(8) Uani 1 1 d . U . . .
C10 C 0.1636(4) 0.1768(3) 0.2480(3) 0.0463(8) Uani 1 1 d . U . . .
H10 H 0.156469 0.261390 0.255807 0.056 Uiso 1 1 calc R U . . .
C16 C 0.3350(3) 0.6539(3) 0.2694(2) 0.0360(7) Uani 1 1 d . U . . .
C22 C 0.9922(4) 0.2481(4) 0.5685(3) 0.0503(9) Uani 1 1 d . U . . .
C21 C 0.8841(4) 0.1710(3) 0.4668(3) 0.0507(9) Uani 1 1 d . U . . .
H21 H 0.876987 0.086561 0.431710 0.061 Uiso 1 1 calc R U . . .
C3 C 0.3867(4) 0.1052(3) 0.0253(3) 0.0474(8) Uani 1 1 d . U . . .
H3 H 0.435253 0.087510 -0.024172 0.057 Uiso 1 1 calc R U . . .
C7 C 0.4644(4) 0.3303(4) 0.0254(3) 0.0535(9) Uani 1 1 d . U . . .
H7 H 0.437060 0.404597 0.050059 0.064 Uiso 1 1 calc R U . . .
F1 F -0.0279(5) 0.3340(7) 0.0492(5) 0.090(2) Uani 0.594(8) 1 d D U P A 1
C27 C 0.9141(4) 0.5495(3) 0.6285(3) 0.0536(9) Uani 1 1 d . U . . .
H27A H 0.928111 0.599935 0.582024 0.080 Uiso 1 1 calc R U . . .
H27B H 0.996431 0.593240 0.698982 0.080 Uiso 1 1 calc R U . . .
H27C H 0.822911 0.541480 0.641193 0.080 Uiso 1 1 calc R U . . .
F5 F 0.0736(7) 0.2177(5) -0.0130(5) 0.087(2) Uani 0.594(8) 1 d D U P A 1
C14 C 0.0936(4) 0.3341(3) 0.0326(3) 0.0457(8) Uani 1 1 d D U . . .
C17 C 0.3131(4) 0.7782(3) 0.2824(3) 0.0478(8) Uani 1 1 d . U . . .
C4 C 0.3197(4) 0.0101(3) 0.0587(3) 0.0472(8) Uani 1 1 d . U . . .
H4 H 0.322155 -0.072292 0.032459 0.057 Uiso 1 1 calc R U . . .
C18 C 0.6212(4) 0.4206(3) 0.3808(3) 0.0448(8) Uani 1 1 d . U . . .
C25 C 0.6691(5) 0.1289(4) 0.3023(3) 0.0734(12) Uani 1 1 d . U . . .
H25A H 0.572702 0.118060 0.306087 0.110 Uiso 1 1 calc R U . . .
H25B H 0.673436 0.044252 0.278437 0.110 Uiso 1 1 calc R U . . .
H25C H 0.685355 0.169539 0.249578 0.110 Uiso 1 1 calc R U . . .
F3 F 0.0972(7) 0.3881(6) -0.0429(4) 0.088(2) Uani 0.594(8) 1 d D U P A 1
C12 C 0.0086(5) 0.0742(5) 0.2055(4) 0.0783(13) Uani 1 1 d . U . . .
H12A H -0.042569 0.062569 0.129824 0.117 Uiso 1 1 calc R U . . .
H12B H -0.043580 0.101346 0.252075 0.117 Uiso 1 1 calc R U . . .
H12C H 0.012181 -0.007564 0.207258 0.117 Uiso 1 1 calc R U . . .
C26 C 1.0961(5) 0.1985(5) 0.6245(4) 0.0805(13) Uani 1 1 d . U . . .
H26A H 1.184229 0.271593 0.680253 0.121 Uiso 1 1 calc R U . . .
H26B H 1.123152 0.147199 0.569847 0.121 Uiso 1 1 calc R U . . .
H26C H 1.048196 0.144486 0.659741 0.121 Uiso 1 1 calc R U . . .
C9 C 0.4196(6) 0.2850(5) -0.0991(4) 0.0884(15) Uani 1 1 d . U . . .
H9A H 0.453231 0.217437 -0.125182 0.133 Uiso 1 1 calc R U . . .
H9B H 0.463893 0.357931 -0.119118 0.133 Uiso 1 1 calc R U . . .
H9C H 0.312864 0.250497 -0.133203 0.133 Uiso 1 1 calc R U . . .
C8 C 0.6285(5) 0.3791(5) 0.0806(4) 0.0903(15) Uani 1 1 d . U . . .
H8A H 0.655513 0.413272 0.160560 0.135 Uiso 1 1 calc R U . . .
H8B H 0.677497 0.447553 0.057673 0.135 Uiso 1 1 calc R U . . .
H8C H 0.658673 0.307875 0.059243 0.135 Uiso 1 1 calc R U . . .
C11 C 0.2474(6) 0.1872(6) 0.3602(4) 0.0939(16) Uani 1 1 d . U . . .
H11A H 0.255349 0.105215 0.355424 0.141 Uiso 1 1 calc R U . . .
H11B H 0.196146 0.206961 0.409903 0.141 Uiso 1 1 calc R U . . .
H11C H 0.345543 0.256234 0.388330 0.141 Uiso 1 1 calc R U . . .
F2 F 0.0053(11) 0.3822(8) 0.0026(8) 0.090(3) Uani 0.406(8) 1 d D U P A 2
F6 F 0.0175(9) 0.2282(8) 0.0420(7) 0.085(3) Uani 0.406(8) 1 d D U P A 2
F4 F 0.1352(7) 0.2943(11) -0.0509(5) 0.085(3) Uani 0.406(8) 1 d D U 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 S1 2.1690(9) . ?
Cu1 N1 1.981(2) . ?
Cu1 C18 1.853(3) . ?
S1 C16 1.690(3) . ?
F8 C17 1.331(4) . ?
N1 C1 1.453(3) . ?
N1 C13 1.298(4) . ?
F9 C17 1.313(4) . ?
N2 C19 1.405(4) . ?
N2 C18 1.149(4) . ?
F7 C17 1.290(4) . ?
C6 C1 1.401(4) . ?
C6 C5 1.387(4) . ?
C6 C10 1.517(4) . ?
C1 C2 1.396(4) . ?
C19 C24 1.392(4) . ?
C19 C20 1.386(4) . ?
C24 C23 1.389(4) . ?
C24 C27 1.492(4) . ?
C2 C3 1.391(4) . ?
C2 C7 1.517(5) . ?
C15 H15 0.9500 . ?
C15 C13 1.428(4) . ?
C15 C16 1.356(4) . ?
C13 C14 1.538(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.383(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.373(5) . ?
C20 C21 1.392(5) . ?
C20 C25 1.502(5) . ?
C10 H10 1.0000 . ?
C10 C12 1.522(5) . ?
C10 C11 1.501(5) . ?
C16 C17 1.520(4) . ?
C22 C21 1.379(5) . ?
C22 C26 1.513(5) . ?
C21 H21 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.371(5) . ?
C7 H7 1.0000 . ?
C7 C9 1.525(5) . ?
C7 C8 1.514(6) . ?
F1 C14 1.329(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
F5 C14 1.268(5) . ?
C14 F3 1.343(5) . ?
C14 F2 1.256(7) . ?
C14 F6 1.308(7) . ?
C14 F4 1.330(7) . ?
C4 H4 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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
N1 Cu1 S1 104.72(7) . . ?
C18 Cu1 S1 132.23(10) . . ?
C18 Cu1 N1 123.05(12) . . ?
C16 S1 Cu1 103.54(11) . . ?
C1 N1 Cu1 112.02(17) . . ?
C13 N1 Cu1 123.5(2) . . ?
C13 N1 C1 124.5(2) . . ?
C18 N2 C19 178.2(3) . . ?
C1 C6 C10 122.2(3) . . ?
C5 C6 C1 117.6(3) . . ?
C5 C6 C10 120.2(3) . . ?
C6 C1 N1 118.9(2) . . ?
C2 C1 N1 118.8(3) . . ?
C2 C1 C6 121.9(3) . . ?
C24 C19 N2 117.7(3) . . ?
C20 C19 N2 118.0(3) . . ?
C20 C19 C24 124.3(3) . . ?
C19 C24 C27 121.4(3) . . ?
C23 C24 C19 116.2(3) . . ?
C23 C24 C27 122.4(3) . . ?
C1 C2 C7 122.7(3) . . ?
C3 C2 C1 117.5(3) . . ?
C3 C2 C7 119.8(3) . . ?
C13 C15 H15 114.8 . . ?
C16 C15 H15 114.8 . . ?
C16 C15 C13 130.4(3) . . ?
N1 C13 C15 126.6(3) . . ?
N1 C13 C14 121.3(3) . . ?
C15 C13 C14 112.1(3) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 C24 122.1(3) . . ?
C22 C23 H23 118.9 . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5 119.2 . . ?
C19 C20 C21 116.2(3) . . ?
C19 C20 C25 121.9(3) . . ?
C21 C20 C25 121.9(3) . . ?
C6 C10 H10 107.5 . . ?
C6 C10 C12 112.6(3) . . ?
C12 C10 H10 107.5 . . ?
C11 C10 C6 111.5(3) . . ?
C11 C10 H10 107.5 . . ?
C11 C10 C12 110.0(3) . . ?
C15 C16 S1 131.3(2) . . ?
C15 C16 C17 115.5(3) . . ?
C17 C16 S1 113.2(2) . . ?
C23 C22 C26 120.4(4) . . ?
C21 C22 C23 118.8(3) . . ?
C21 C22 C26 120.7(4) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 C20 122.2(3) . . ?
C22 C21 H21 118.9 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C7 H7 107.5 . . ?
C2 C7 C9 112.6(3) . . ?
C9 C7 H7 107.5 . . ?
C8 C7 C2 110.7(3) . . ?
C8 C7 H7 107.5 . . ?
C8 C7 C9 110.9(4) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F1 C14 C13 110.2(3) . . ?
F1 C14 F3 102.6(5) . . ?
F5 C14 C13 118.8(3) . . ?
F5 C14 F1 107.8(5) . . ?
F5 C14 F3 107.3(5) . . ?
F3 C14 C13 109.0(3) . . ?
F2 C14 C13 116.3(4) . . ?
F2 C14 F6 106.3(7) . . ?
F2 C14 F4 107.4(7) . . ?
F6 C14 C13 110.9(4) . . ?
F6 C14 F4 104.8(7) . . ?
F4 C14 C13 110.5(4) . . ?
F8 C17 C16 114.2(3) . . ?
F9 C17 F8 102.7(3) . . ?
F9 C17 C16 113.8(3) . . ?
F7 C17 F8 106.5(3) . . ?
F7 C17 F9 107.1(3) . . ?
F7 C17 C16 111.7(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
N2 C18 Cu1 179.6(3) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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 C16 C15 1.9(3) . . . . ?
Cu1 S1 C16 C17 -175.9(2) . . . . ?
Cu1 N1 C1 C6 85.9(3) . . . . ?
Cu1 N1 C1 C2 -87.4(3) . . . . ?
Cu1 N1 C13 C15 1.1(4) . . . . ?
Cu1 N1 C13 C14 -178.6(2) . . . . ?
S1 C16 C17 F8 -157.3(3) . . . . ?
S1 C16 C17 F9 -39.7(4) . . . . ?
S1 C16 C17 F7 81.7(4) . . . . ?
N1 C1 C2 C3 174.2(3) . . . . ?
N1 C1 C2 C7 -4.8(4) . . . . ?
N1 C13 C14 F1 124.6(5) . . . . ?
N1 C13 C14 F5 -0.4(7) . . . . ?
N1 C13 C14 F3 -123.6(5) . . . . ?
N1 C13 C14 F2 174.3(9) . . . . ?
N1 C13 C14 F6 52.7(8) . . . . ?
N1 C13 C14 F4 -63.0(7) . . . . ?
N2 C19 C24 C23 -179.9(3) . . . . ?
N2 C19 C24 C27 1.4(4) . . . . ?
N2 C19 C20 C21 -179.6(3) . . . . ?
N2 C19 C20 C25 0.3(5) . . . . ?
C6 C1 C2 C3 1.1(4) . . . . ?
C6 C1 C2 C7 -177.9(3) . . . . ?
C6 C5 C4 C3 0.5(5) . . . . ?
C1 N1 C13 C15 -176.7(3) . . . . ?
C1 N1 C13 C14 3.7(4) . . . . ?
C1 C6 C5 C4 -0.2(4) . . . . ?
C1 C6 C10 C12 127.9(3) . . . . ?
C1 C6 C10 C11 -107.9(4) . . . . ?
C1 C2 C3 C4 -0.8(5) . . . . ?
C1 C2 C7 C9 -128.3(4) . . . . ?
C1 C2 C7 C8 106.9(4) . . . . ?
C19 C24 C23 C22 -0.2(5) . . . . ?
C19 C20 C21 C22 -1.0(5) . . . . ?
C24 C19 C20 C21 1.0(5) . . . . ?
C24 C19 C20 C25 -179.1(3) . . . . ?
C24 C23 C22 C21 0.2(5) . . . . ?
C24 C23 C22 C26 -178.3(3) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C15 C13 C14 F1 -55.1(6) . . . . ?
C15 C13 C14 F5 179.9(6) . . . . ?
C15 C13 C14 F3 56.7(6) . . . . ?
C15 C13 C14 F2 -5.4(9) . . . . ?
C15 C13 C14 F6 -127.0(7) . . . . ?
C15 C13 C14 F4 117.3(7) . . . . ?
C15 C16 C17 F8 24.6(4) . . . . ?
C15 C16 C17 F9 142.1(3) . . . . ?
C15 C16 C17 F7 -96.4(4) . . . . ?
C13 N1 C1 C6 -96.1(3) . . . . ?
C13 N1 C1 C2 90.6(4) . . . . ?
C13 C15 C16 S1 -2.2(6) . . . . ?
C13 C15 C16 C17 175.5(3) . . . . ?
C23 C22 C21 C20 0.4(5) . . . . ?
C5 C6 C1 N1 -173.8(2) . . . . ?
C5 C6 C1 C2 -0.7(4) . . . . ?
C5 C6 C10 C12 -52.2(4) . . . . ?
C5 C6 C10 C11 72.1(4) . . . . ?
C20 C19 C24 C23 -0.5(5) . . . . ?
C20 C19 C24 C27 -179.2(3) . . . . ?
C10 C6 C1 N1 6.2(4) . . . . ?
C10 C6 C1 C2 179.3(3) . . . . ?
C10 C6 C5 C4 179.9(3) . . . . ?
C16 C15 C13 N1 0.4(6) . . . . ?
C16 C15 C13 C14 -180.0(3) . . . . ?
C3 C2 C7 C9 52.7(5) . . . . ?
C3 C2 C7 C8 -72.0(4) . . . . ?
C7 C2 C3 C4 178.3(3) . . . . ?
C27 C24 C23 C22 178.5(3) . . . . ?
C25 C20 C21 C22 179.2(4) . . . . ?
C26 C22 C21 C20 178.9(4) . . . . ?

_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_d24726
_audit_block_doi                 10.5517/ccdc.csd.cc2jmgyl
_database_code_depnum_ccdc_archive 'CCDC 2342420'
loop_
_audit_author_name
_audit_author_address
'Penki Sashankh'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2024-03-22 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_audit_creation_date             2023-11-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H36 Cu3 F18 N3 S3'
_chemical_formula_sum            'C42 H36 Cu3 F18 N3 S3'
_chemical_formula_weight         1211.54
_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'
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                   21.3849(10)
_cell_length_b                   9.3117(4)
_cell_length_c                   25.5615(12)
_cell_angle_alpha                90
_cell_angle_beta                 108.784(2)
_cell_angle_gamma                90
_cell_volume                     4819.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      66.23
_cell_measurement_theta_min      4.71
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.326
_exptl_absorpt_coefficient_mu    3.702
_exptl_absorpt_correction_T_max  0.8970
_exptl_absorpt_correction_T_min  0.3262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24022
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.569
_diffrn_reflns_theta_max         66.569
_diffrn_reflns_theta_min         4.707
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'D8 Venture IuS 3.0 Dual source'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5905
_reflns_number_total             8412
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.398
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0691
_refine_ls_restrained_S_all      1.094
_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)+(0.0932P)²+6.3527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1883
_refine_ls_wR_factor_ref         0.2126
_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.a Aromatic/amide H refined with riding coordinates:
 C40(H40), C19(H19), C17(H17), C26(H26), C12(H12), C33(H33), C5(H5), C3(H3),
 C31(H31)
2.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C9(H9A,H9B,
 H9C), C21(H21A,H21B,H21C), C35(H35A,H35B,H35C), C8(H8A,H8B,H8C), C36(H36A,H36B,
 H36C), C7(H7A,H7B,H7C)
;
_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
Cu2 Cu 0.63777(4) 0.44851(8) 0.72530(4) 0.0696(3) Uani 1 1 d . . . . .
Cu3 Cu 0.69552(4) 0.57278(9) 0.64579(4) 0.0827(3) Uani 1 1 d . . . . .
Cu1 Cu 0.76210(4) 0.61706(10) 0.76526(5) 0.0875(3) Uani 1 1 d . . . . .
S3 S 0.59231(6) 0.53681(16) 0.64137(8) 0.0782(4) Uani 1 1 d . . . . .
S2 S 0.67758(7) 0.59253(18) 0.79679(8) 0.0870(5) Uani 1 1 d . . . . .
S1 S 0.75340(7) 0.75437(17) 0.69359(11) 0.1045(7) Uani 1 1 d . . . . .
F16 F 0.47291(16) 0.3525(5) 0.61763(17) 0.0973(12) Uani 1 1 d . . . . .
F17 F 0.47758(17) 0.2505(6) 0.54554(18) 0.1125(14) Uani 1 1 d . . . . .
F13 F 0.6567(2) 0.1033(6) 0.52720(19) 0.1156(14) Uani 1 1 d . . . . .
F18 F 0.46256(15) 0.4769(5) 0.5458(2) 0.1192(16) Uani 1 1 d . . . . .
F12 F 0.7570(2) 0.6667(5) 0.9085(2) 0.1272(18) Uani 1 1 d . . . . .
N2 N 0.6409(2) 0.2570(5) 0.75790(18) 0.0611(10) Uani 1 1 d . . . . .
F14 F 0.75337(18) 0.1868(6) 0.55010(18) 0.1189(16) Uani 1 1 d . . . . .
F10 F 0.7505(3) 0.4698(8) 0.9500(2) 0.140(2) Uani 1 1 d . . . . .
N3 N 0.7132(2) 0.4386(6) 0.5932(2) 0.0759(14) Uani 1 1 d . . . . .
F11 F 0.6641(2) 0.6024(7) 0.9165(2) 0.156(3) Uani 1 1 d . . . . .
C20 C 0.6324(2) 0.0872(5) 0.6826(2) 0.0550(11) Uani 1 1 d . . . . .
C15 C 0.6036(2) 0.1510(5) 0.7187(2) 0.0563(11) Uani 1 1 d . . . . .
F5 F 0.8945(2) 0.8208(6) 0.6305(3) 0.151(2) Uani 1 1 d . . . . .
F8 F 0.7269(3) 0.0543(6) 0.8749(2) 0.140(2) Uani 1 1 d . . . . .
F3 F 1.0010(2) 0.5360(8) 0.7577(2) 0.158(2) Uani 1 1 d . . . . .
F15 F 0.6774(3) 0.2705(7) 0.48027(18) 0.145(2) Uani 1 1 d . . . . .
N1 N 0.8563(2) 0.5649(6) 0.7945(3) 0.0830(15) Uani 1 1 d . . . . .
F1 F 0.9770(2) 0.4161(7) 0.8147(3) 0.169(3) Uani 1 1 d . . . . .
F6 F 0.7902(2) 0.8499(7) 0.5984(3) 0.183(3) Uani 1 1 d . . . . .
C37 C 0.8367(2) 0.3300(7) 0.6667(2) 0.0713(15) Uani 1 1 d . . . . .
H37A H 0.813732 0.381616 0.688555 0.107 Uiso 1 1 calc R U . . .
H37B H 0.882771 0.313896 0.689238 0.107 Uiso 1 1 calc R U . . .
H37C H 0.814981 0.237313 0.654901 0.107 Uiso 1 1 calc R U . . .
F9 F 0.6798(4) -0.0223(5) 0.79740(19) 0.176(3) Uani 1 1 d . . . . .
C40 C 0.6046(2) 0.3213(7) 0.5680(2) 0.0691(15) Uani 1 1 d . . . . .
H40 H 0.581409 0.243090 0.546516 0.083 Uiso 1 1 calc R U . . .
C19 C 0.5933(3) -0.0071(6) 0.6426(2) 0.0630(12) Uani 1 1 d . . . . .
H19 H 0.612125 -0.053980 0.618185 0.076 Uiso 1 1 calc R U . . .
C16 C 0.5377(3) 0.1288(6) 0.7141(3) 0.0713(14) Uani 1 1 d . . . . .
F2 F 1.0056(2) 0.6272(8) 0.8319(3) 0.192(3) Uani 1 1 d . . . . .
C23 C 0.7022(3) 0.1208(6) 0.6862(2) 0.0672(13) Uani 1 1 d . . . . .
H23A H 0.707822 0.225112 0.685319 0.101 Uiso 1 1 calc R U . . .
H23B H 0.711880 0.077056 0.654783 0.101 Uiso 1 1 calc R U . . .
H23C H 0.732432 0.082196 0.720745 0.101 Uiso 1 1 calc R U . . .
C17 C 0.5011(3) 0.0356(6) 0.6732(3) 0.0741(15) Uani 1 1 d . . . . .
H17 H 0.456032 0.019017 0.669568 0.089 Uiso 1 1 calc R U . . .
F4 F 0.8493(3) 0.9826(6) 0.6648(4) 0.200(4) Uani 1 1 d . . . . .
C34 C 0.8344(3) 0.4164(7) 0.6174(3) 0.0787(17) Uani 1 1 d . . . . .
C41 C 0.5695(2) 0.3981(7) 0.5934(2) 0.0697(15) Uani 1 1 d . . . . .
C18 C 0.5279(3) -0.0336(6) 0.6377(2) 0.0673(14) Uani 1 1 d . . . . .
C38 C 0.6725(3) 0.3387(8) 0.5680(2) 0.0758(17) Uani 1 1 d . . . . .
F7 F 0.6260(3) 0.0389(8) 0.8476(4) 0.203(4) Uani 1 1 d . . . . .
C24 C 0.6688(3) 0.2266(7) 0.8096(2) 0.0699(14) Uani 1 1 d . . . . .
C28 C 0.7183(4) 0.5528(10) 0.9077(4) 0.111(3) Uani 1 1 d . . . . .
C42 C 0.4955(3) 0.3692(8) 0.5759(3) 0.0820(18) Uani 1 1 d . . . . .
C29 C 0.7742(3) 0.4636(8) 0.5812(3) 0.088(2) Uani 1 1 d . . . . .
C26 C 0.6961(3) 0.3328(8) 0.8533(3) 0.0811(17) Uani 1 1 d . . . . .
H26 H 0.714705 0.292298 0.889091 0.097 Uiso 1 1 calc R U . . .
C27 C 0.6998(3) 0.4729(8) 0.8523(3) 0.0808(18) Uani 1 1 d . . . . .
C12 C 0.8870(2) 0.6774(7) 0.7198(3) 0.088(2) Uani 1 1 d . . . . .
H12 H 0.923827 0.683917 0.706761 0.105 Uiso 1 1 calc R U . . .
C39 C 0.6909(3) 0.2263(10) 0.5309(3) 0.094(2) Uani 1 1 d . . . . .
C10 C 0.8985(2) 0.5938(7) 0.7699(3) 0.0821(19) Uani 1 1 d . . . . .
C25 C 0.6738(4) 0.0728(8) 0.8315(3) 0.0868(19) Uani 1 1 d . . . . .
C33 C 0.8915(3) 0.4544(8) 0.6059(3) 0.098(2) Uani 1 1 d . . . . .
H33 H 0.933051 0.424074 0.630338 0.118 Uiso 1 1 calc R U . . .
C13 C 0.8322(3) 0.7477(6) 0.6886(4) 0.098(2) Uani 1 1 d . . . . .
C6 C 0.8665(3) 0.3614(10) 0.8582(3) 0.097(2) Uani 1 1 d . . . . .
C22 C 0.4858(3) -0.1300(8) 0.5924(3) 0.095(2) Uani 1 1 d . . . . .
H22A H 0.450658 -0.073096 0.566572 0.143 Uiso 1 1 calc R U . . .
H22B H 0.466084 -0.205669 0.608648 0.143 Uiso 1 1 calc R U . . .
H22C H 0.513290 -0.173569 0.572530 0.143 Uiso 1 1 calc R U . . .
C11 C 0.9716(3) 0.5446(9) 0.7947(4) 0.098(2) Uani 1 1 d . . . . .
C1 C 0.8751(3) 0.5069(10) 0.8501(3) 0.096(2) Uani 1 1 d . . . . .
C9 C 0.8418(4) 0.2607(9) 0.8104(3) 0.101(2) Uani 1 1 d . . . . .
H9A H 0.802929 0.302379 0.782842 0.151 Uiso 1 1 calc R U . . .
H9B H 0.829753 0.168979 0.823335 0.151 Uiso 1 1 calc R U . . .
H9C H 0.876531 0.244764 0.793690 0.151 Uiso 1 1 calc R U . . .
C21 C 0.5052(3) 0.2080(9) 0.7502(3) 0.104(2) Uani 1 1 d . . . . .
H21A H 0.513794 0.156738 0.785277 0.155 Uiso 1 1 calc R U . . .
H21B H 0.457495 0.213186 0.731273 0.155 Uiso 1 1 calc R U . . .
H21C H 0.523374 0.305363 0.757351 0.155 Uiso 1 1 calc R U . . .
C2 C 0.8951(4) 0.6058(11) 0.8940(4) 0.111(3) Uani 1 1 d . . . . .
C4 C 0.9011(4) 0.4076(17) 0.9569(4) 0.133(4) Uani 1 1 d . . . . .
C5 C 0.8793(3) 0.3151(12) 0.9124(3) 0.115(3) Uani 1 1 d . . . . .
H5 H 0.872983 0.216631 0.918989 0.137 Uiso 1 1 calc R U . . .
C32 C 0.8897(4) 0.5352(11) 0.5599(4) 0.131(4) Uani 1 1 d . . . . .
C30 C 0.7702(3) 0.5477(10) 0.5346(4) 0.121(3) Uani 1 1 d . . . . .
C3 C 0.9082(4) 0.5506(16) 0.9471(5) 0.136(4) Uani 1 1 d . . . . .
H3 H 0.922578 0.614350 0.977621 0.163 Uiso 1 1 calc R U . . .
C31 C 0.8291(4) 0.5822(11) 0.5259(4) 0.140(4) Uani 1 1 d . . . . .
H31 H 0.827644 0.640862 0.495122 0.168 Uiso 1 1 calc R U . . .
C35 C 0.7052(4) 0.6115(12) 0.4989(4) 0.144(4) Uani 1 1 d . . . . .
H35A H 0.693042 0.691838 0.518453 0.216 Uiso 1 1 calc R U . . .
H35B H 0.670649 0.537845 0.491016 0.216 Uiso 1 1 calc R U . . .
H35C H 0.709842 0.646036 0.464122 0.216 Uiso 1 1 calc R U . . .
C14 C 0.8413(4) 0.8500(10) 0.6446(5) 0.141(4) Uani 1 1 d . . . . .
C8 C 0.9136(5) 0.3550(18) 1.0159(4) 0.185(6) Uani 1 1 d . . . . .
H8A H 0.872992 0.312931 1.019102 0.277 Uiso 1 1 calc R U . . .
H8B H 0.927304 0.435953 1.041522 0.277 Uiso 1 1 calc R U . . .
H8C H 0.948562 0.282199 1.024911 0.277 Uiso 1 1 calc R U . . .
C36 C 0.9549(4) 0.5776(14) 0.5507(5) 0.190(7) Uani 1 1 d . . . . .
H36A H 0.957371 0.531866 0.516901 0.285 Uiso 1 1 calc R U . . .
H36B H 0.992154 0.545749 0.582263 0.285 Uiso 1 1 calc R U . . .
H36C H 0.956575 0.682148 0.547055 0.285 Uiso 1 1 calc R U . . .
C7 C 0.8979(5) 0.7631(11) 0.8835(5) 0.151(4) Uani 1 1 d . . . . .
H7A H 0.937215 0.784290 0.873155 0.226 Uiso 1 1 calc R U . . .
H7B H 0.899933 0.816547 0.917052 0.226 Uiso 1 1 calc R U . . .
H7C H 0.858268 0.791758 0.853396 0.226 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
Cu2 Cu3 2.9345(13) . ?
Cu2 Cu1 2.9708(11) . ?
Cu2 S3 2.2092(19) . ?
Cu2 S2 2.2046(18) . ?
Cu2 N2 1.960(5) . ?
Cu3 Cu1 2.9534(16) . ?
Cu3 S3 2.1990(14) . ?
Cu3 S1 2.216(2) . ?
Cu3 N3 1.958(6) . ?
Cu1 S2 2.2150(18) . ?
Cu1 S1 2.192(2) . ?
Cu1 N1 1.970(5) . ?
S3 C41 1.739(7) . ?
S2 C27 1.745(8) . ?
S1 C13 1.731(6) . ?
F16 C42 1.313(7) . ?
F17 C42 1.334(8) . ?
F13 C39 1.346(9) . ?
F18 C42 1.321(7) . ?
F12 C28 1.342(9) . ?
N2 C15 1.450(6) . ?
N2 C24 1.295(7) . ?
F14 C39 1.318(7) . ?
F10 C28 1.327(12) . ?
N3 C38 1.295(8) . ?
N3 C29 1.454(7) . ?
F11 C28 1.334(9) . ?
C20 C15 1.396(7) . ?
C20 C19 1.403(7) . ?
C20 C23 1.499(7) . ?
C15 C16 1.390(7) . ?
F5 C14 1.328(10) . ?
F8 C25 1.320(8) . ?
F3 C11 1.297(9) . ?
F15 C39 1.299(7) . ?
N1 C10 1.285(8) . ?
N1 C1 1.450(10) . ?
F1 C11 1.292(9) . ?
F6 C14 1.326(12) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C34 1.483(8) . ?
F9 C25 1.277(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.345(8) . ?
C40 C38 1.461(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.385(8) . ?
C16 C17 1.390(8) . ?
C16 C21 1.513(8) . ?
F2 C11 1.256(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.380(9) . ?
F4 C14 1.329(12) . ?
C34 C29 1.393(8) . ?
C34 C33 1.390(8) . ?
C41 C42 1.524(7) . ?
C18 C22 1.512(7) . ?
C38 C39 1.547(10) . ?
F7 C25 1.260(9) . ?
C24 C26 1.465(8) . ?
C24 C25 1.528(9) . ?
C28 C27 1.536(10) . ?
C29 C30 1.403(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.307(9) . ?
C12 H12 0.9500 . ?
C12 C10 1.450(10) . ?
C12 C13 1.356(9) . ?
C10 C11 1.555(8) . ?
C33 H33 0.9500 . ?
C33 C32 1.385(10) . ?
C13 C14 1.534(12) . ?
C6 C1 1.391(12) . ?
C6 C9 1.494(10) . ?
C6 C5 1.391(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C1 C2 1.408(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C2 C3 1.392(14) . ?
C2 C7 1.494(14) . ?
C4 C5 1.384(14) . ?
C4 C3 1.373(15) . ?
C4 C8 1.524(14) . ?
C5 H5 0.9500 . ?
C32 C31 1.380(11) . ?
C32 C36 1.537(9) . ?
C30 C31 1.386(9) . ?
C30 C35 1.518(9) . ?
C3 H3 0.9500 . ?
C31 H31 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 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
Cu3 Cu2 Cu1 60.01(3) . . ?
S3 Cu2 Cu3 48.12(4) . . ?
S3 Cu2 Cu1 101.68(5) . . ?
S2 Cu2 Cu3 101.41(6) . . ?
S2 Cu2 Cu1 47.91(5) . . ?
S2 Cu2 S3 120.68(8) . . ?
N2 Cu2 Cu3 133.53(13) . . ?
N2 Cu2 Cu1 115.47(12) . . ?
N2 Cu2 S3 134.07(13) . . ?
N2 Cu2 S2 104.46(14) . . ?
Cu2 Cu3 Cu1 60.60(3) . . ?
S3 Cu3 Cu2 48.41(5) . . ?
S3 Cu3 Cu1 102.48(6) . . ?
S3 Cu3 S1 121.18(8) . . ?
S1 Cu3 Cu2 101.77(7) . . ?
S1 Cu3 Cu1 47.60(7) . . ?
N3 Cu3 Cu2 116.14(14) . . ?
N3 Cu3 Cu1 131.54(13) . . ?
N3 Cu3 S3 106.23(15) . . ?
N3 Cu3 S1 131.94(15) . . ?
Cu3 Cu1 Cu2 59.38(3) . . ?
S2 Cu1 Cu2 47.62(5) . . ?
S2 Cu1 Cu3 100.58(6) . . ?
S1 Cu1 Cu2 101.25(6) . . ?
S1 Cu1 Cu3 48.27(6) . . ?
S1 Cu1 S2 120.30(8) . . ?
N1 Cu1 Cu2 133.83(16) . . ?
N1 Cu1 Cu3 116.87(18) . . ?
N1 Cu1 S2 133.7(2) . . ?
N1 Cu1 S1 105.22(19) . . ?
Cu3 S3 Cu2 83.47(6) . . ?
C41 S3 Cu2 110.14(19) . . ?
C41 S3 Cu3 101.45(17) . . ?
Cu2 S2 Cu1 84.47(7) . . ?
C27 S2 Cu2 102.5(2) . . ?
C27 S2 Cu1 108.7(2) . . ?
Cu1 S1 Cu3 84.13(6) . . ?
C13 S1 Cu3 108.4(3) . . ?
C13 S1 Cu1 102.6(3) . . ?
C15 N2 Cu2 113.0(3) . . ?
C24 N2 Cu2 125.1(4) . . ?
C24 N2 C15 121.8(5) . . ?
C38 N3 Cu3 123.6(4) . . ?
C38 N3 C29 121.0(6) . . ?
C29 N3 Cu3 115.4(5) . . ?
C15 C20 C19 117.6(5) . . ?
C15 C20 C23 120.9(4) . . ?
C19 C20 C23 121.5(5) . . ?
C20 C15 N2 119.0(4) . . ?
C16 C15 N2 118.5(5) . . ?
C16 C15 C20 122.1(5) . . ?
C10 N1 Cu1 123.7(5) . . ?
C10 N1 C1 122.8(5) . . ?
C1 N1 Cu1 113.0(4) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
C41 C40 H40 114.7 . . ?
C41 C40 C38 130.5(6) . . ?
C38 C40 H40 114.7 . . ?
C20 C19 H19 119.2 . . ?
C18 C19 C20 121.6(5) . . ?
C18 C19 H19 119.2 . . ?
C15 C16 C21 121.8(5) . . ?
C17 C16 C15 117.8(5) . . ?
C17 C16 C21 120.3(5) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.2(5) . . ?
C18 C17 H17 118.9 . . ?
C29 C34 C37 120.4(5) . . ?
C33 C34 C37 121.9(5) . . ?
C33 C34 C29 117.7(6) . . ?
C40 C41 S3 131.4(4) . . ?
C40 C41 C42 116.9(6) . . ?
C42 C41 S3 111.5(5) . . ?
C19 C18 C22 120.7(6) . . ?
C17 C18 C19 118.6(5) . . ?
C17 C18 C22 120.6(5) . . ?
N3 C38 C40 126.0(6) . . ?
N3 C38 C39 121.9(5) . . ?
C40 C38 C39 112.0(6) . . ?
N2 C24 C26 124.8(6) . . ?
N2 C24 C25 122.2(5) . . ?
C26 C24 C25 113.0(6) . . ?
F12 C28 C27 111.8(7) . . ?
F10 C28 F12 107.0(7) . . ?
F10 C28 F11 108.4(8) . . ?
F10 C28 C27 112.4(7) . . ?
F11 C28 F12 106.9(7) . . ?
F11 C28 C27 110.1(6) . . ?
F16 C42 F17 105.3(5) . . ?
F16 C42 F18 107.3(6) . . ?
F16 C42 C41 113.7(5) . . ?
F17 C42 C41 113.1(6) . . ?
F18 C42 F17 106.9(5) . . ?
F18 C42 C41 110.1(5) . . ?
C34 C29 N3 120.6(5) . . ?
C34 C29 C30 122.0(5) . . ?
C30 C29 N3 117.1(5) . . ?
C24 C26 H26 114.0 . . ?
C27 C26 C24 132.1(7) . . ?
C27 C26 H26 114.0 . . ?
C28 C27 S2 111.2(6) . . ?
C26 C27 S2 130.6(5) . . ?
C26 C27 C28 117.7(7) . . ?
C10 C12 H12 114.9 . . ?
C13 C12 H12 114.9 . . ?
C13 C12 C10 130.3(6) . . ?
F13 C39 C38 112.2(5) . . ?
F14 C39 F13 104.5(7) . . ?
F14 C39 C38 112.9(6) . . ?
F15 C39 F13 104.9(6) . . ?
F15 C39 F14 109.5(6) . . ?
F15 C39 C38 112.2(7) . . ?
N1 C10 C12 126.9(5) . . ?
N1 C10 C11 120.7(7) . . ?
C12 C10 C11 112.4(6) . . ?
F8 C25 C24 111.7(6) . . ?
F9 C25 F8 103.6(7) . . ?
F9 C25 C24 114.3(5) . . ?
F7 C25 F8 105.2(7) . . ?
F7 C25 F9 108.6(8) . . ?
F7 C25 C24 112.7(7) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 C34 122.1(6) . . ?
C32 C33 H33 118.9 . . ?
C12 C13 S1 130.7(6) . . ?
C12 C13 C14 116.1(6) . . ?
C14 C13 S1 112.9(5) . . ?
C1 C6 C9 121.3(7) . . ?
C1 C6 C5 117.1(8) . . ?
C5 C6 C9 121.6(8) . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F3 C11 C10 112.4(7) . . ?
F1 C11 F3 103.2(7) . . ?
F1 C11 C10 112.6(6) . . ?
F2 C11 F3 106.8(7) . . ?
F2 C11 F1 108.1(9) . . ?
F2 C11 C10 113.0(6) . . ?
C6 C1 N1 119.9(6) . . ?
C6 C1 C2 122.7(9) . . ?
C2 C1 N1 117.0(8) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 C2 C7 121.2(10) . . ?
C3 C2 C1 116.7(10) . . ?
C3 C2 C7 122.0(9) . . ?
C5 C4 C8 121.3(13) . . ?
C3 C4 C5 118.7(10) . . ?
C3 C4 C8 120.0(12) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 C6 122.2(10) . . ?
C4 C5 H5 118.9 . . ?
C33 C32 C36 119.4(7) . . ?
C31 C32 C33 118.1(6) . . ?
C31 C32 C36 122.4(7) . . ?
C29 C30 C35 121.5(6) . . ?
C31 C30 C29 117.1(6) . . ?
C31 C30 C35 121.1(6) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.6(10) . . ?
C4 C3 H3 118.7 . . ?
C32 C31 C30 122.9(7) . . ?
C32 C31 H31 118.5 . . ?
C30 C31 H31 118.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
F5 C14 F4 106.4(6) . . ?
F5 C14 C13 113.3(6) . . ?
F6 C14 F5 107.0(10) . . ?
F6 C14 F4 108.2(7) . . ?
F6 C14 C13 112.9(6) . . ?
F4 C14 C13 108.8(10) . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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
Cu2 S3 C41 C40 -82.1(6) . . . . ?
Cu2 S3 C41 C42 102.1(4) . . . . ?
Cu2 S2 C27 C28 -170.5(4) . . . . ?
Cu2 S2 C27 C26 1.4(6) . . . . ?
Cu2 N2 C15 C20 81.4(5) . . . . ?
Cu2 N2 C15 C16 -91.3(5) . . . . ?
Cu2 N2 C24 C26 7.2(8) . . . . ?
Cu2 N2 C24 C25 -175.4(5) . . . . ?
Cu3 S3 C41 C40 5.0(6) . . . . ?
Cu3 S3 C41 C42 -170.8(4) . . . . ?
Cu3 S1 C13 C12 -87.9(8) . . . . ?
Cu3 S1 C13 C14 98.3(7) . . . . ?
Cu3 N3 C38 C40 9.2(8) . . . . ?
Cu3 N3 C38 C39 -174.4(4) . . . . ?
Cu3 N3 C29 C34 80.3(8) . . . . ?
Cu3 N3 C29 C30 -94.1(8) . . . . ?
Cu1 S2 C27 C28 101.2(4) . . . . ?
Cu1 S2 C27 C26 -87.0(6) . . . . ?
Cu1 S1 C13 C12 0.0(8) . . . . ?
Cu1 S1 C13 C14 -173.7(6) . . . . ?
Cu1 N1 C10 C12 5.2(9) . . . . ?
Cu1 N1 C10 C11 -178.0(5) . . . . ?
Cu1 N1 C1 C6 85.2(7) . . . . ?
Cu1 N1 C1 C2 -88.2(6) . . . . ?
S3 C41 C42 F16 -50.7(7) . . . . ?
S3 C41 C42 F17 -170.8(4) . . . . ?
S3 C41 C42 F18 69.7(7) . . . . ?
S1 C13 C14 F5 -163.9(7) . . . . ?
S1 C13 C14 F6 -42.1(11) . . . . ?
S1 C13 C14 F4 78.0(7) . . . . ?
F12 C28 C27 S2 -44.0(8) . . . . ?
F12 C28 C27 C26 143.0(7) . . . . ?
N2 C15 C16 C17 174.8(5) . . . . ?
N2 C15 C16 C21 -2.3(9) . . . . ?
N2 C24 C26 C27 -0.2(10) . . . . ?
N2 C24 C25 F8 149.8(6) . . . . ?
N2 C24 C25 F9 32.7(10) . . . . ?
N2 C24 C25 F7 -92.0(8) . . . . ?
F10 C28 C27 S2 -164.4(5) . . . . ?
F10 C28 C27 C26 22.6(9) . . . . ?
N3 C38 C39 F13 154.5(5) . . . . ?
N3 C38 C39 F14 36.7(9) . . . . ?
N3 C38 C39 F15 -87.6(7) . . . . ?
N3 C29 C30 C31 174.4(9) . . . . ?
N3 C29 C30 C35 0.8(14) . . . . ?
F11 C28 C27 S2 74.6(8) . . . . ?
F11 C28 C27 C26 -98.4(10) . . . . ?
C20 C15 C16 C17 2.3(9) . . . . ?
C20 C15 C16 C21 -174.7(6) . . . . ?
C20 C19 C18 C17 0.3(8) . . . . ?
C20 C19 C18 C22 177.0(5) . . . . ?
C15 N2 C24 C26 -167.6(5) . . . . ?
C15 N2 C24 C25 9.8(8) . . . . ?
C15 C20 C19 C18 1.7(8) . . . . ?
C15 C16 C17 C18 -0.2(9) . . . . ?
N1 C10 C11 F3 157.3(7) . . . . ?
N1 C10 C11 F1 41.2(10) . . . . ?
N1 C10 C11 F2 -81.7(10) . . . . ?
N1 C1 C2 C3 175.2(6) . . . . ?
N1 C1 C2 C7 -1.1(10) . . . . ?
C37 C34 C29 N3 4.7(11) . . . . ?
C37 C34 C29 C30 178.8(8) . . . . ?
C37 C34 C33 C32 -179.9(8) . . . . ?
C40 C41 C42 F16 132.8(6) . . . . ?
C40 C41 C42 F17 12.8(8) . . . . ?
C40 C41 C42 F18 -106.8(7) . . . . ?
C40 C38 C39 F13 -28.6(7) . . . . ?
C40 C38 C39 F14 -146.4(6) . . . . ?
C40 C38 C39 F15 89.3(7) . . . . ?
C19 C20 C15 N2 -175.5(5) . . . . ?
C19 C20 C15 C16 -3.0(8) . . . . ?
C16 C17 C18 C19 -1.1(9) . . . . ?
C16 C17 C18 C22 -177.8(6) . . . . ?
C23 C20 C15 N2 3.4(7) . . . . ?
C23 C20 C15 C16 175.8(5) . . . . ?
C23 C20 C19 C18 -177.2(5) . . . . ?
C34 C29 C30 C31 0.1(15) . . . . ?
C34 C29 C30 C35 -173.5(9) . . . . ?
C34 C33 C32 C31 2.1(16) . . . . ?
C34 C33 C32 C36 178.1(10) . . . . ?
C41 C40 C38 N3 -1.4(10) . . . . ?
C41 C40 C38 C39 -178.2(6) . . . . ?
C38 N3 C29 C34 -103.4(8) . . . . ?
C38 N3 C29 C30 82.3(9) . . . . ?
C38 C40 C41 S3 -7.1(10) . . . . ?
C38 C40 C41 C42 168.5(5) . . . . ?
C24 N2 C15 C20 -103.2(6) . . . . ?
C24 N2 C15 C16 84.1(7) . . . . ?
C24 C26 C27 S2 -4.4(11) . . . . ?
C24 C26 C27 C28 167.0(6) . . . . ?
C29 N3 C38 C40 -166.9(5) . . . . ?
C29 N3 C38 C39 9.6(8) . . . . ?
C29 C34 C33 C32 -0.7(13) . . . . ?
C29 C30 C31 C32 1.4(18) . . . . ?
C26 C24 C25 F8 -32.5(8) . . . . ?
C26 C24 C25 F9 -149.7(7) . . . . ?
C26 C24 C25 F7 85.7(8) . . . . ?
C12 C10 C11 F3 -25.4(9) . . . . ?
C12 C10 C11 F1 -141.6(8) . . . . ?
C12 C10 C11 F2 95.5(9) . . . . ?
C12 C13 C14 F5 21.4(13) . . . . ?
C12 C13 C14 F6 143.2(8) . . . . ?
C12 C13 C14 F4 -96.8(8) . . . . ?
C10 N1 C1 C6 -102.1(7) . . . . ?
C10 N1 C1 C2 84.4(8) . . . . ?
C10 C12 C13 S1 -5.2(13) . . . . ?
C10 C12 C13 C14 168.4(8) . . . . ?
C25 C24 C26 C27 -177.9(7) . . . . ?
C33 C34 C29 N3 -174.5(7) . . . . ?
C33 C34 C29 C30 -0.4(13) . . . . ?
C33 C32 C31 C30 -2.5(19) . . . . ?
C13 C12 C10 N1 2.6(12) . . . . ?
C13 C12 C10 C11 -174.5(7) . . . . ?
C6 C1 C2 C3 2.0(11) . . . . ?
C6 C1 C2 C7 -174.4(8) . . . . ?
C1 N1 C10 C12 -166.7(7) . . . . ?
C1 N1 C10 C11 10.2(10) . . . . ?
C1 C6 C5 C4 -1.3(11) . . . . ?
C1 C2 C3 C4 -1.2(13) . . . . ?
C9 C6 C1 N1 3.7(10) . . . . ?
C9 C6 C1 C2 176.7(7) . . . . ?
C9 C6 C5 C4 -178.8(7) . . . . ?
C21 C16 C17 C18 176.9(6) . . . . ?
C5 C6 C1 N1 -173.8(6) . . . . ?
C5 C6 C1 C2 -0.8(10) . . . . ?
C5 C4 C3 C2 -0.7(14) . . . . ?
C3 C4 C5 C6 2.1(13) . . . . ?
C35 C30 C31 C32 175.0(11) . . . . ?
C8 C4 C5 C6 178.8(8) . . . . ?
C8 C4 C3 C2 -177.6(8) . . . . ?
C36 C32 C31 C30 -178.3(12) . . . . ?
C7 C2 C3 C4 175.1(9) . . . . ?

_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_k11012-sodio-k(26clnscu)
_audit_block_doi                 10.5517/ccdc.csd.cc2jmgxk
_database_code_depnum_ccdc_archive 'CCDC 2342419'
loop_
_audit_author_name
_audit_author_address
'Penki Sashankh'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2024-03-22 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_audit_creation_date             2021-12-29
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.08(C33 H30 Cl6 Cu3 N3 S3), 0.08(C7 H8)'
_chemical_formula_sum            'C3.27 H3.10 Cl0.49 Cu0.24 N0.24 S0.24'
_chemical_formula_weight         86.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N S Cl 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      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                   13.1496(2)
_cell_length_b                   15.5846(2)
_cell_length_c                   43.1275(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.1340(10)
_cell_angle_gamma                90
_cell_volume                     8749.3(2)
_cell_formula_units_Z            98
_cell_measurement_reflns_used    124255
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9870
_cell_measurement_theta_min      1.8020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.988
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            190634
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.564
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  99.32   0.38    9.46    --   10.60  57.00 120.00  314
  2  ω    -15.00  99.00   0.38    9.46    --   10.60  77.00 120.00  300
  3  ω    -15.00  99.00   0.38    9.46    --   10.60  77.00   0.00  300
  4  ω   -100.00  19.32   0.38    9.46    --  -10.90 -57.00-180.00  314
  5  ω   -100.00  14.00   0.38    9.46    --  -10.90 -77.00-180.00  300
  6  ω   -100.00  14.00   0.38    9.46    --  -10.90 -77.00 -60.00  300
  7  ω   -100.00  16.28   0.38    9.46    --  -10.90 -82.00 120.00  306
  8  ω    -41.00  78.32   0.38    9.46    --  -10.90  57.00  30.00  314
  9  ω    -79.00  40.32   0.38    9.46    --   10.60 -57.00-180.00  314
 10  ω    -79.00  40.32   0.38    9.46    --   10.60 -57.00 -90.00  314
 11  ω    -41.00  78.32   0.38    9.46    --  -10.90  57.00 120.00  314
 12  ω    -38.00  38.00   0.38    9.46    --  -10.90  82.00 150.00  200
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0319140000
_diffrn_orient_matrix_UB_12      -0.0313070000
_diffrn_orient_matrix_UB_13      0.0056746000
_diffrn_orient_matrix_UB_21      -0.0164357000
_diffrn_orient_matrix_UB_22      -0.0139154000
_diffrn_orient_matrix_UB_23      -0.0155723000
_diffrn_orient_matrix_UB_31      0.0409506000
_diffrn_orient_matrix_UB_32      -0.0299541000
_diffrn_orient_matrix_UB_33      0.0012984000
_diffrn_oxdiff_digest_frames     
;
019f2534490375f9b81c3d383b33c853600002528c6
;
_diffrn_oxdiff_digest_hkl        
;
01e6603919b53ae514a405d0793e81544c4028
;
_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              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13898
_reflns_number_total             15434
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         15434
_refine_ls_number_restraints     3942
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0221P)²+11.3508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0664
_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
 C80-C75 \\sim C90-C89
 with sigma of 0.02
 C80-C79 \\sim C90-C91
 with sigma of 0.02
 C77-C76 \\sim C93-C94
 with sigma of 0.02
 C77-C78 \\sim C93-C92
 with sigma of 0.02
 C76-C75 \\sim C94-C89
 with sigma of 0.02
 C75-C74 \\sim C89-C88
 with sigma of 0.02
 C78-C79 \\sim C92-C91
 with sigma of 0.02
 C80-C76 \\sim C90-C94
 with sigma of 0.04
 C80-C78 \\sim C90-C92
 with sigma of 0.04
 C80-C74 \\sim C90-C88
 with sigma of 0.04
 C77-C75 \\sim C93-C89
 with sigma of 0.04
 C77-C79 \\sim C93-C91
 with sigma of 0.04
 C76-C78 \\sim C94-C92
 with sigma of 0.04
 C76-C74 \\sim C94-C88
 with sigma of 0.04
 C75-C79 \\sim C89-C91
 with sigma of 0.04
 C83-C82 \\sim C69-C68
 with sigma of 0.02
 C83-C84 \\sim C69-C70
 with sigma of 0.02
 C82-C87 \\sim C68-C73
 with sigma of 0.02
 C82-C81 \\sim C68-C67
 with sigma of 0.02
 C87-C86 \\sim C73-C72
 with sigma of 0.02
 C86-C85 \\sim C72-C71
 with sigma of 0.02
 C84-C85 \\sim C70-C71
 with sigma of 0.02
 C83-C87 \\sim C69-C73
 with sigma of 0.04
 C83-C85 \\sim C69-C71
 with sigma of 0.04
 C83-C81 \\sim C69-C67
 with sigma of 0.04
 C82-C86 \\sim C68-C72
 with sigma of 0.04
 C82-C84 \\sim C68-C70
 with sigma of 0.04
 C87-C85 \\sim C73-C71
 with sigma of 0.04
 C87-C81 \\sim C73-C67
 with sigma of 0.04
 C86-C84 \\sim C72-C70
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C66 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87
\\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C67
\\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C88 \\sim C89
\\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim N1 \\sim N2 \\sim N3
\\sim N4 \\sim N5 \\sim N6 \\sim S1 \\sim S2 \\sim S3 \\sim S4 \\sim S5 \\sim
S6 \\sim Cl1 \\sim Cl2 \\sim Cl3 \\sim Cl4 \\sim Cl5 \\sim Cl6 \\sim Cl7 \\sim
Cl8 \\sim Cl9 \\sim Cl10 \\sim Cl11 \\sim Cl12 \\sim Cu1 \\sim Cu2 \\sim Cu3
\\sim Cu4 \\sim Cu5 \\sim Cu6: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=Sof(C89)=Sof(C90)=Sof(H90)=Sof(C91)=
 Sof(H91)=Sof(C92)=Sof(H92)=Sof(C93)=Sof(H93)=Sof(C94)=Sof(H94)=1-FVAR(1)
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C75)=Sof(C76)=Sof(H76)=Sof(C77)=
 Sof(H77)=Sof(C78)=Sof(H78)=Sof(C79)=Sof(H79)=Sof(C80)=Sof(H80)=FVAR(1)
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C68)=Sof(C69)=Sof(H69)=Sof(C70)=
 Sof(H70)=Sof(C71)=Sof(H71)=Sof(C72)=Sof(H72)=Sof(C73)=Sof(H73)=1-FVAR(2)
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C82)=Sof(C83)=Sof(H83)=Sof(C84)=
 Sof(H84)=Sof(C85)=Sof(H85)=Sof(C86)=Sof(H86)=Sof(C87)=Sof(H87)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C14(H14), C19(H19), C20(H20), C21(H21),
 C25(H25), C30(H30), C31(H31), C32(H32), C36(H36), C41(H41), C42(H42), C43(H43),
  C47(H47), C52(H52), C53(H53), C54(H54), C58(H58), C63(H63), C64(H64),
 C65(H65), C83(H83), C84(H84), C85(H85), C86(H86), C87(H87), C76(H76), C77(H77),
  C78(H78), C79(H79), C80(H80), C69(H69), C70(H70), C71(H71), C72(H72),
 C73(H73), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C),
 C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C38(H38A,H38B,
 H38C), C45(H45A,H45B,H45C), C49(H49A,H49B,H49C), C56(H56A,H56B,H56C), C60(H60A,
 H60B,H60C), C81(H81A,H81B,H81C), C74(H74A,H74B,H74C), C67(H67A,H67B,H67C),
 C88(H88A,H88B,H88C)
;
_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 -0.00299(2) 0.81376(2) 0.60423(2) 0.02530(7) Uani 1 1 d . U . . .
Cu2 Cu 0.05303(2) 0.71552(2) 0.66383(2) 0.02608(7) Uani 1 1 d . U . . .
Cu3 Cu -0.15660(2) 0.80506(2) 0.64952(2) 0.02544(7) Uani 1 1 d . U . . .
Cl1 Cl 0.18038(5) 0.95794(4) 0.65310(2) 0.03441(15) Uani 1 1 d . U . . .
Cl2 Cl 0.07113(6) 0.94427(5) 0.52804(2) 0.04527(18) Uani 1 1 d . U . . .
Cl3 Cl 0.07851(5) 0.89804(5) 0.71562(2) 0.03759(16) Uani 1 1 d . U . . .
Cl4 Cl 0.29638(6) 0.60416(5) 0.72575(2) 0.04184(17) Uani 1 1 d . U . . .
Cl5 Cl -0.04984(5) 1.02448(4) 0.66578(2) 0.03430(15) Uani 1 1 d . U . . .
Cl6 Cl -0.42284(6) 0.89550(5) 0.67723(2) 0.0514(2) Uani 1 1 d . U . . .
S1 S -0.17264(5) 0.81272(4) 0.59795(2) 0.02556(13) Uani 1 1 d . U . . .
S2 S 0.09495(5) 0.69995(4) 0.61628(2) 0.02701(14) Uani 1 1 d . U . . .
S3 S -0.10142(5) 0.68988(4) 0.67614(2) 0.02772(14) Uani 1 1 d . U . . .
N1 N 0.03078(15) 0.93289(13) 0.59388(4) 0.0233(4) Uani 1 1 d . U . . .
N2 N 0.18273(16) 0.74754(14) 0.69001(5) 0.0281(5) Uani 1 1 d . U . . .
N3 N -0.19345(16) 0.88570(13) 0.68146(5) 0.0271(4) Uani 1 1 d . U . . .
C1 C 0.00276(19) 1.08632(16) 0.58523(6) 0.0306(6) Uani 1 1 d . U . . .
H1A H 0.059417 1.098538 0.601225 0.046 Uiso 1 1 calc GR . . . .
H1B H -0.052055 1.125999 0.586889 0.046 Uiso 1 1 calc GR . . . .
H1C H 0.024591 1.091914 0.565008 0.046 Uiso 1 1 calc GR . . . .
C2 C -0.03441(18) 0.99606(15) 0.58927(5) 0.0231(5) Uani 1 1 d . U . . .
C3 C -0.14436(18) 0.98737(16) 0.58782(5) 0.0234(5) Uani 1 1 d . U . . .
H3 H -0.179431 1.038958 0.583960 0.028 Uiso 1 1 calc R . . . .
C4 C -0.20704(18) 0.92003(16) 0.59088(5) 0.0228(5) Uani 1 1 d . U . . .
C5 C -0.32109(18) 0.93537(17) 0.58758(6) 0.0307(6) Uani 1 1 d . U . . .
H5A H -0.354064 0.907543 0.568978 0.046 Uiso 1 1 calc GR . . . .
H5B H -0.334473 0.995901 0.586158 0.046 Uiso 1 1 calc GR . . . .
H5C H -0.347453 0.912454 0.605514 0.046 Uiso 1 1 calc GR . . . .
C6 C 0.13499(18) 0.94915(16) 0.59034(6) 0.0255(5) Uani 1 1 d . U . . .
C7 C 0.21251(19) 0.95793(16) 0.61567(6) 0.0283(5) Uani 1 1 d . U . . .
C8 C 0.3148(2) 0.96665(18) 0.61160(7) 0.0363(6) Uani 1 1 d . U . . .
H8 H 0.365349 0.972262 0.628884 0.044 Uiso 1 1 calc R . . . .
C9 C 0.3410(2) 0.96695(18) 0.58167(7) 0.0415(7) Uani 1 1 d . U . . .
H9 H 0.409528 0.972548 0.578836 0.050 Uiso 1 1 calc R . . . .
C10 C 0.2665(2) 0.95902(18) 0.55612(7) 0.0390(7) Uani 1 1 d . U . . .
H10 H 0.284248 0.959178 0.535991 0.047 Uiso 1 1 calc R . . . .
C11 C 0.1651(2) 0.95081(17) 0.56056(6) 0.0321(6) Uani 1 1 d . U . . .
C12 C 0.3599(2) 0.8006(2) 0.70034(7) 0.0409(7) Uani 1 1 d . U . . .
H12A H 0.378994 0.855373 0.692748 0.061 Uiso 1 1 calc GR . . . .
H12B H 0.416038 0.761154 0.700434 0.061 Uiso 1 1 calc GR . . . .
H12C H 0.343748 0.806860 0.721241 0.061 Uiso 1 1 calc GR . . . .
C13 C 0.26775(19) 0.76693(17) 0.67939(6) 0.0303(6) Uani 1 1 d . U . . .
C14 C 0.28283(19) 0.75895(17) 0.64674(6) 0.0310(6) Uani 1 1 d . U . . .
H14 H 0.349010 0.773575 0.643428 0.037 Uiso 1 1 calc R . . . .
C15 C 0.22286(19) 0.73527(16) 0.62030(6) 0.0283(5) Uani 1 1 d . U . . .
C16 C 0.2678(2) 0.73573(19) 0.58995(7) 0.0393(7) Uani 1 1 d . U . . .
H16A H 0.267745 0.678406 0.581795 0.059 Uiso 1 1 calc GR . . . .
H16B H 0.336935 0.756963 0.593687 0.059 Uiso 1 1 calc GR . . . .
H16C H 0.227116 0.772095 0.575068 0.059 Uiso 1 1 calc GR . . . .
C17 C 0.1824(2) 0.74915(17) 0.72317(6) 0.0305(6) Uani 1 1 d . U . . .
C18 C 0.1322(2) 0.81264(18) 0.73769(6) 0.0331(6) Uani 1 1 d . U . . .
C19 C 0.1250(2) 0.8108(2) 0.76948(6) 0.0414(7) Uani 1 1 d . U . . .
H19 H 0.089123 0.853401 0.778455 0.050 Uiso 1 1 calc R . . . .
C20 C 0.1717(2) 0.7451(2) 0.78760(7) 0.0460(7) Uani 1 1 d . U . . .
H20 H 0.167758 0.743631 0.808954 0.055 Uiso 1 1 calc R . . . .
C21 C 0.2243(2) 0.6816(2) 0.77428(6) 0.0422(7) Uani 1 1 d . U . . .
H21 H 0.256469 0.637774 0.786608 0.051 Uiso 1 1 calc R . . . .
C22 C 0.2288(2) 0.68359(18) 0.74239(6) 0.0343(6) Uani 1 1 d . U . . .
C23 C -0.1951(3) 0.9422(2) 0.73420(7) 0.0463(8) Uani 1 1 d . U . . .
H23A H -0.155296 0.991924 0.730635 0.069 Uiso 1 1 calc GR . . . .
H23B H -0.175687 0.922399 0.755294 0.069 Uiso 1 1 calc GR . . . .
H23C H -0.266749 0.956669 0.731056 0.069 Uiso 1 1 calc GR . . . .
C24 C -0.1754(2) 0.87218(17) 0.71161(6) 0.0323(6) Uani 1 1 d . U . . .
C25 C -0.1365(2) 0.79299(18) 0.72620(6) 0.0348(6) Uani 1 1 d . U . . .
H25 H -0.133508 0.793747 0.747879 0.042 Uiso 1 1 calc R . . . .
C26 C -0.10359(19) 0.71800(17) 0.71532(6) 0.0304(6) Uani 1 1 d . U . . .
C27 C -0.0658(2) 0.64823(19) 0.73832(7) 0.0422(7) Uani 1 1 d . U . . .
H27A H -0.105614 0.597145 0.733375 0.063 Uiso 1 1 calc GR . . . .
H27B H -0.072935 0.666634 0.759146 0.063 Uiso 1 1 calc GR . . . .
H27C H 0.005169 0.636481 0.737083 0.063 Uiso 1 1 calc GR . . . .
C28 C -0.23909(19) 0.96512(16) 0.67041(6) 0.0263(5) Uani 1 1 d . U . . .
C29 C -0.3454(2) 0.97680(17) 0.66618(6) 0.0316(6) Uani 1 1 d . U . . .
C30 C -0.3920(2) 1.05075(17) 0.65312(6) 0.0328(6) Uani 1 1 d . U . . .
H30 H -0.463099 1.056450 0.650682 0.039 Uiso 1 1 calc R . . . .
C31 C -0.33219(19) 1.11559(17) 0.64380(6) 0.0295(6) Uani 1 1 d . U . . .
H31 H -0.362697 1.165305 0.634905 0.035 Uiso 1 1 calc R . . . .
C32 C -0.22717(19) 1.10668(16) 0.64768(5) 0.0263(5) Uani 1 1 d . U . . .
H32 H -0.186501 1.150321 0.641332 0.032 Uiso 1 1 calc R . . . .
C33 C -0.18200(18) 1.03290(16) 0.66100(5) 0.0252(5) Uani 1 1 d . U . . .
Cu4 Cu 0.53538(2) 0.34172(2) 0.61799(2) 0.02580(7) Uani 1 1 d . U . . .
Cu5 Cu 0.71909(2) 0.31810(2) 0.58462(2) 0.02838(8) Uani 1 1 d . U . . .
Cu6 Cu 0.52138(2) 0.21404(2) 0.56317(2) 0.02634(7) Uani 1 1 d . U . . .
Cl7 Cl 0.42537(8) 0.46574(6) 0.68549(2) 0.0586(2) Uani 1 1 d . U . . .
Cl8 Cl 0.51317(6) 0.54483(5) 0.57107(2) 0.04722(19) Uani 1 1 d . U . . .
Cl9 Cl 1.00234(6) 0.41367(8) 0.56656(2) 0.0755(3) Uani 1 1 d . U . . .
Cl10 Cl 0.60459(5) 0.42542(4) 0.51603(2) 0.03009(14) Uani 1 1 d . U . . .
Cl11 Cl 0.36505(6) 0.38128(5) 0.52678(2) 0.0579(2) Uani 1 1 d . U . . .
Cl12 Cl 0.38172(8) 0.04806(5) 0.49478(2) 0.0567(2) Uani 1 1 d . U . . .
S4 S 0.44489(5) 0.22482(4) 0.60539(2) 0.02398(13) Uani 1 1 d . U . . .
S5 S 0.70222(5) 0.34457(4) 0.63373(2) 0.02811(14) Uani 1 1 d . U . . .
S6 S 0.68741(5) 0.18965(4) 0.56423(2) 0.02667(14) Uani 1 1 d . U . . .
N4 N 0.43128(16) 0.43286(13) 0.61764(5) 0.0282(5) Uani 1 1 d . U . . .
N5 N 0.77616(16) 0.42471(14) 0.56961(5) 0.0306(5) Uani 1 1 d . U . . .
N6 N 0.47169(16) 0.21592(13) 0.51770(5) 0.0286(5) Uani 1 1 d . U . . .
C34 C 0.2588(2) 0.49578(18) 0.61135(7) 0.0385(7) Uani 1 1 d . U . . .
H34A H 0.295377 0.545691 0.619862 0.058 Uiso 1 1 calc GR . . . .
H34B H 0.208136 0.480208 0.624345 0.058 Uiso 1 1 calc GR . . . .
H34C H 0.225438 0.508086 0.590558 0.058 Uiso 1 1 calc GR . . . .
C35 C 0.33266(19) 0.42294(16) 0.61023(6) 0.0294(5) Uani 1 1 d . U . . .
C36 C 0.28380(19) 0.34248(17) 0.59970(6) 0.0312(6) Uani 1 1 d . U . . .
H36 H 0.213098 0.347473 0.594126 0.037 Uiso 1 1 calc R . . . .
C37 C 0.31849(18) 0.26210(16) 0.59622(6) 0.0279(5) Uani 1 1 d . U . . .
C38 C 0.2429(2) 0.19287(18) 0.58484(7) 0.0380(7) Uani 1 1 d . U . . .
H38A H 0.175266 0.217102 0.580499 0.057 Uiso 1 1 calc GR . . . .
H38B H 0.243767 0.149457 0.600667 0.057 Uiso 1 1 calc GR . . . .
H38C H 0.261356 0.167802 0.566082 0.057 Uiso 1 1 calc GR . . . .
C39 C 0.47032(19) 0.51387(16) 0.62902(6) 0.0297(5) Uani 1 1 d . U . . .
C40 C 0.5136(2) 0.57092(17) 0.60991(7) 0.0332(6) Uani 1 1 d . U . . .
C41 C 0.5602(2) 0.64651(18) 0.62148(7) 0.0402(7) Uani 1 1 d . U . . .
H41 H 0.589630 0.683355 0.608294 0.048 Uiso 1 1 calc R . . . .
C42 C 0.5625(2) 0.66643(18) 0.65266(8) 0.0445(7) Uani 1 1 d . U . . .
H42 H 0.593682 0.716954 0.660569 0.053 Uiso 1 1 calc R . . . .
C43 C 0.5191(2) 0.61224(19) 0.67215(8) 0.0458(7) Uani 1 1 d . U . . .
H43 H 0.519781 0.626374 0.693126 0.055 Uiso 1 1 calc R . . . .
C44 C 0.4742(2) 0.53634(18) 0.66041(7) 0.0373(6) Uani 1 1 d . U . . .
C45 C 0.8201(3) 0.5778(2) 0.57077(8) 0.0518(8) Uani 1 1 d . U . . .
H45A H 0.807688 0.572668 0.548368 0.078 Uiso 1 1 calc GR . . . .
H45B H 0.892041 0.587126 0.577419 0.078 Uiso 1 1 calc GR . . . .
H45C H 0.781682 0.625391 0.577191 0.078 Uiso 1 1 calc GR . . . .
C46 C 0.7870(2) 0.49655(17) 0.58540(7) 0.0345(6) Uani 1 1 d . U . . .
C47 C 0.7706(2) 0.50592(17) 0.61761(7) 0.0340(6) Uani 1 1 d . U . . .
H47 H 0.784646 0.561011 0.625339 0.041 Uiso 1 1 calc R . . . .
C48 C 0.73948(18) 0.45231(17) 0.63902(6) 0.0302(6) Uani 1 1 d . U . . .
C49 C 0.7404(2) 0.48247(19) 0.67221(7) 0.0399(7) Uani 1 1 d . U . . .
H49A H 0.751328 0.543369 0.673227 0.060 Uiso 1 1 calc GR . . . .
H49B H 0.794682 0.454129 0.685592 0.060 Uiso 1 1 calc GR . . . .
H49C H 0.675706 0.469153 0.678969 0.060 Uiso 1 1 calc GR . . . .
C50 C 0.80503(19) 0.42191(17) 0.53905(7) 0.0330(6) Uani 1 1 d . U . . .
C51 C 0.73329(19) 0.41974(16) 0.51218(6) 0.0297(5) Uani 1 1 d . U . . .
C52 C 0.7602(2) 0.41281(18) 0.48234(7) 0.0379(6) Uani 1 1 d . U . . .
H52 H 0.709749 0.412130 0.464900 0.045 Uiso 1 1 calc R . . . .
C53 C 0.8626(2) 0.4070(2) 0.47878(8) 0.0496(8) Uani 1 1 d . U . . .
H53 H 0.881654 0.402644 0.458878 0.060 Uiso 1 1 calc R . . . .
C54 C 0.9354(2) 0.4075(2) 0.50449(8) 0.0541(8) Uani 1 1 d . U . . .
H54 H 1.004375 0.402775 0.502087 0.065 Uiso 1 1 calc R . . . .
C55 C 0.9081(2) 0.4150(2) 0.53429(8) 0.0469(7) Uani 1 1 d . U . . .
C56 C 0.4827(2) 0.2322(2) 0.46158(6) 0.0442(7) Uani 1 1 d . U . . .
H56A H 0.508564 0.284592 0.453984 0.066 Uiso 1 1 calc GR . . . .
H56B H 0.409197 0.235429 0.460001 0.066 Uiso 1 1 calc GR . . . .
H56C H 0.501251 0.184928 0.449265 0.066 Uiso 1 1 calc GR . . . .
C57 C 0.5279(2) 0.21917(16) 0.49521(6) 0.0308(6) Uani 1 1 d . U . . .
C58 C 0.6386(2) 0.21230(16) 0.49980(6) 0.0309(6) Uani 1 1 d . U . . .
H58 H 0.667043 0.216755 0.481320 0.037 Uiso 1 1 calc R . . . .
C59 C 0.7089(2) 0.20079(16) 0.52529(6) 0.0300(6) Uani 1 1 d . U . . .
C60 C 0.8210(2) 0.1946(2) 0.52139(7) 0.0443(7) Uani 1 1 d . U . . .
H60A H 0.829190 0.209018 0.500255 0.066 Uiso 1 1 calc GR . . . .
H60B H 0.844774 0.137041 0.525880 0.066 Uiso 1 1 calc GR . . . .
H60C H 0.860204 0.233626 0.535572 0.066 Uiso 1 1 calc GR . . . .
C61 C 0.3633(2) 0.21477(18) 0.50974(6) 0.0346(6) Uani 1 1 d . U . . .
C62 C 0.3042(2) 0.2866(2) 0.51377(7) 0.0441(7) Uani 1 1 d . U . . .
C63 C 0.1982(3) 0.2843(3) 0.50764(9) 0.0622(9) Uani 1 1 d . U . . .
H63 H 0.159701 0.332862 0.510648 0.075 Uiso 1 1 calc R . . . .
C64 C 0.1501(3) 0.2090(3) 0.49701(9) 0.0681(10) Uani 1 1 d . U . . .
H64 H 0.078808 0.207497 0.492471 0.082 Uiso 1 1 calc R . . . .
C65 C 0.2055(3) 0.1367(3) 0.49306(8) 0.0586(9) Uani 1 1 d . U . . .
H65 H 0.172429 0.086115 0.486060 0.070 Uiso 1 1 calc R . . . .
C66 C 0.3109(2) 0.1397(2) 0.49959(6) 0.0425(7) Uani 1 1 d . U . . .
C81 C 0.3277(10) 0.0407(8) 0.7463(3) 0.078(3) Uani 0.451(11) 1 d D U P A 1
H81A H 0.294774 0.012117 0.727899 0.117 Uiso 0.451(11) 1 calc GR . P A 1
H81B H 0.277136 0.056545 0.759313 0.117 Uiso 0.451(11) 1 calc GR . P A 1
H81C H 0.377116 0.002864 0.757765 0.117 Uiso 0.451(11) 1 calc GR . P A 1
C82 C 0.3828(13) 0.1222(8) 0.7368(4) 0.0629(17) Uani 0.451(11) 1 d D U P A 1
C83 C 0.3720(9) 0.2004(9) 0.7505(3) 0.0608(17) Uani 0.451(11) 1 d D U P A 1
H83 H 0.329738 0.205484 0.765968 0.073 Uiso 0.451(11) 1 calc R . P A 1
C84 C 0.4266(9) 0.2767(7) 0.7411(2) 0.0562(16) Uani 0.451(11) 1 d D U P A 1
H84 H 0.420342 0.330600 0.749847 0.067 Uiso 0.451(11) 1 calc R . P A 1
C85 C 0.4884(8) 0.2611(7) 0.7180(2) 0.0558(16) Uani 0.451(11) 1 d D U P A 1
H85 H 0.531067 0.304223 0.712266 0.067 Uiso 0.451(11) 1 calc R . P A 1
C86 C 0.4868(10) 0.1845(7) 0.7039(3) 0.0618(16) Uani 0.451(11) 1 d D U P A 1
H86 H 0.524356 0.178513 0.687337 0.074 Uiso 0.451(11) 1 calc R . P A 1
C87 C 0.4349(9) 0.1153(8) 0.7119(3) 0.0630(16) Uani 0.451(11) 1 d D U P A 1
H87 H 0.434910 0.064248 0.700724 0.076 Uiso 0.451(11) 1 calc R . P A 1
C74 C 1.1964(5) 0.2010(4) 0.67236(13) 0.0616(15) Uani 0.648(4) 1 d D U P B 1
H74A H 1.210138 0.186158 0.694155 0.092 Uiso 0.648(4) 1 calc GR . P B 1
H74B H 1.260197 0.208691 0.664273 0.092 Uiso 0.648(4) 1 calc GR . P B 1
H74C H 1.157768 0.155890 0.661044 0.092 Uiso 0.648(4) 1 calc GR . P B 1
C75 C 1.1375(4) 0.2806(4) 0.66874(12) 0.0432(10) Uani 0.648(4) 1 d D U P B 1
C76 C 1.0406(5) 0.2858(4) 0.64865(16) 0.0533(13) Uani 0.648(4) 1 d D U P B 1
H76 H 1.013107 0.237288 0.638007 0.064 Uiso 0.648(4) 1 calc R . P B 1
C77 C 0.9900(4) 0.3605(4) 0.64533(13) 0.0465(11) Uani 0.648(4) 1 d D U P B 1
H77 H 0.927508 0.362213 0.632212 0.056 Uiso 0.648(4) 1 calc R . P B 1
C78 C 1.0259(4) 0.4359(4) 0.66041(12) 0.0492(11) Uani 0.648(4) 1 d D U P B 1
H78 H 0.988115 0.486515 0.658187 0.059 Uiso 0.648(4) 1 calc R . P B 1
C79 C 1.1179(4) 0.4316(4) 0.67833(13) 0.0537(11) Uani 0.648(4) 1 d D U P B 1
H79 H 1.146424 0.481249 0.687831 0.064 Uiso 0.648(4) 1 calc R . P B 1
C80 C 1.1709(7) 0.3561(5) 0.6830(2) 0.0463(14) Uani 0.648(4) 1 d D U P B 1
H80 H 1.232608 0.355994 0.696514 0.056 Uiso 0.648(4) 1 calc R . P B 1
C67 C 0.3527(10) 0.0120(6) 0.7412(3) 0.090(3) Uani 0.549(11) 1 d D U P A 2
H67A H 0.358428 0.000108 0.763253 0.135 Uiso 0.549(11) 1 calc GR . P A 2
H67B H 0.394445 -0.027750 0.731614 0.135 Uiso 0.549(11) 1 calc GR . P A 2
H67C H 0.282359 0.006225 0.731878 0.135 Uiso 0.549(11) 1 calc GR . P A 2
C68 C 0.3891(10) 0.1031(6) 0.7364(3) 0.0599(15) Uani 0.549(11) 1 d D U P A 2
C69 C 0.3562(7) 0.1699(6) 0.7526(2) 0.0520(14) Uani 0.549(11) 1 d D U P A 2
H69 H 0.308320 0.159436 0.766115 0.062 Uiso 0.549(11) 1 calc R . P A 2
C70 C 0.3917(7) 0.2540(6) 0.7498(2) 0.0564(15) Uani 0.549(11) 1 d D U P A 2
H70 H 0.370972 0.299087 0.761514 0.068 Uiso 0.549(11) 1 calc R . P A 2
C71 C 0.4625(7) 0.2661(6) 0.7273(2) 0.0627(16) Uani 0.549(11) 1 d D U P A 2
H71 H 0.484801 0.320802 0.722976 0.075 Uiso 0.549(11) 1 calc R . P A 2
C72 C 0.4964(8) 0.1957(7) 0.7126(2) 0.0676(16) Uani 0.549(11) 1 d D U P A 2
H72 H 0.544009 0.202609 0.698734 0.081 Uiso 0.549(11) 1 calc R . P A 2
C73 C 0.4610(7) 0.1165(7) 0.7181(2) 0.0636(15) Uani 0.549(11) 1 d D U P A 2
H73 H 0.487775 0.069566 0.708639 0.076 Uiso 0.549(11) 1 calc R . P A 2
C88 C 1.0540(8) 0.4865(6) 0.6715(3) 0.055(2) Uani 0.352(4) 1 d D U P B 2
H88A H 1.006687 0.493103 0.686398 0.082 Uiso 0.352(4) 1 calc GR . P B 2
H88B H 1.024265 0.509602 0.651694 0.082 Uiso 0.352(4) 1 calc GR . P B 2
H88C H 1.116556 0.516526 0.678893 0.082 Uiso 0.352(4) 1 calc GR . P B 2
C89 C 1.0766(7) 0.3943(6) 0.6679(2) 0.0422(14) Uani 0.352(4) 1 d D U P B 2
C90 C 1.0025(9) 0.3358(7) 0.6561(3) 0.0518(16) Uani 0.352(4) 1 d D U P B 2
H90 H 0.934786 0.352793 0.650095 0.062 Uiso 0.352(4) 1 calc R . P B 2
C91 C 1.0311(9) 0.2532(7) 0.6535(3) 0.0545(17) Uani 0.352(4) 1 d D U P B 2
H91 H 0.981290 0.215399 0.644179 0.065 Uiso 0.352(4) 1 calc R . P B 2
C92 C 1.1212(7) 0.2218(7) 0.6628(2) 0.0532(15) Uani 0.352(4) 1 d D U P B 2
H92 H 1.135043 0.163948 0.660236 0.064 Uiso 0.352(4) 1 calc R . P B 2
C93 C 1.1964(8) 0.2775(7) 0.6766(2) 0.0541(15) Uani 0.352(4) 1 d D U P B 2
H93 H 1.260406 0.255797 0.684911 0.065 Uiso 0.352(4) 1 calc R . P B 2
C94 C 1.1787(12) 0.3626(10) 0.6784(4) 0.0502(18) Uani 0.352(4) 1 d D U P B 2
H94 H 1.231270 0.400071 0.686106 0.060 Uiso 0.352(4) 1 calc R . P B 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 S1 2.2089(7) . ?
Cu1 S2 2.2101(7) . ?
Cu1 N1 1.975(2) . ?
Cu2 S2 2.2108(7) . ?
Cu2 S3 2.2072(7) . ?
Cu2 N2 1.972(2) . ?
Cu3 S1 2.2076(7) . ?
Cu3 S3 2.1980(7) . ?
Cu3 N3 1.975(2) . ?
Cl1 C7 1.726(3) . ?
Cl2 C11 1.736(3) . ?
Cl3 C18 1.728(3) . ?
Cl4 C22 1.737(3) . ?
Cl5 C33 1.726(2) . ?
Cl6 C29 1.734(3) . ?
S1 C4 1.748(2) . ?
S2 C15 1.755(3) . ?
S3 C26 1.750(3) . ?
N1 C2 1.302(3) . ?
N1 C6 1.423(3) . ?
N2 C13 1.302(3) . ?
N2 C17 1.431(3) . ?
N3 C24 1.305(3) . ?
N3 C28 1.428(3) . ?
C1 C2 1.507(3) . ?
C2 C3 1.445(3) . ?
C3 C4 1.352(3) . ?
C4 C5 1.505(3) . ?
C6 C7 1.392(4) . ?
C6 C11 1.397(3) . ?
C7 C8 1.388(4) . ?
C8 C9 1.382(4) . ?
C9 C10 1.373(4) . ?
C10 C11 1.380(4) . ?
C12 C13 1.501(4) . ?
C13 C14 1.455(4) . ?
C14 C15 1.343(4) . ?
C15 C16 1.510(3) . ?
C17 C18 1.387(4) . ?
C17 C22 1.400(4) . ?
C18 C19 1.388(4) . ?
C19 C20 1.379(4) . ?
C20 C21 1.378(4) . ?
C21 C22 1.385(4) . ?
C23 C24 1.509(4) . ?
C24 C25 1.446(4) . ?
C25 C26 1.353(4) . ?
C26 C27 1.508(4) . ?
C28 C29 1.396(4) . ?
C28 C33 1.389(4) . ?
C29 C30 1.387(4) . ?
C30 C31 1.375(4) . ?
C31 C32 1.375(3) . ?
C32 C33 1.382(3) . ?
Cu4 S4 2.2016(7) . ?
Cu4 S5 2.2033(7) . ?
Cu4 N4 1.971(2) . ?
Cu5 S5 2.1994(7) . ?
Cu5 S6 2.2024(7) . ?
Cu5 N5 1.970(2) . ?
Cu6 S4 2.2075(7) . ?
Cu6 S6 2.2102(7) . ?
Cu6 N6 1.978(2) . ?
Cl7 C44 1.729(3) . ?
Cl8 C40 1.723(3) . ?
Cl9 C55 1.728(3) . ?
Cl10 C51 1.726(2) . ?
Cl11 C62 1.734(3) . ?
Cl12 C66 1.733(3) . ?
S4 C37 1.752(3) . ?
S5 C48 1.755(3) . ?
S6 C59 1.751(3) . ?
N4 C35 1.300(3) . ?
N4 C39 1.424(3) . ?
N5 C46 1.307(3) . ?
N5 C50 1.423(3) . ?
N6 C57 1.301(3) . ?
N6 C61 1.418(3) . ?
C34 C35 1.500(4) . ?
C35 C36 1.452(4) . ?
C36 C37 1.349(4) . ?
C37 C38 1.502(4) . ?
C39 C40 1.388(4) . ?
C39 C44 1.392(4) . ?
C40 C41 1.388(4) . ?
C41 C42 1.376(4) . ?
C42 C43 1.371(5) . ?
C43 C44 1.385(4) . ?
C45 C46 1.506(4) . ?
C46 C47 1.443(4) . ?
C47 C48 1.351(4) . ?
C48 C49 1.505(4) . ?
C50 C51 1.387(4) . ?
C50 C55 1.403(4) . ?
C51 C52 1.386(4) . ?
C52 C53 1.379(4) . ?
C53 C54 1.359(5) . ?
C54 C55 1.387(5) . ?
C56 C57 1.501(4) . ?
C57 C58 1.444(4) . ?
C58 C59 1.345(4) . ?
C59 C60 1.509(4) . ?
C61 C62 1.387(4) . ?
C61 C66 1.396(4) . ?
C62 C63 1.383(4) . ?
C63 C64 1.380(5) . ?
C64 C65 1.366(6) . ?
C65 C66 1.376(4) . ?
C81 C82 1.547(12) . ?
C82 C83 1.372(12) . ?
C82 C87 1.356(12) . ?
C83 C84 1.474(12) . ?
C84 C85 1.394(10) . ?
C85 C86 1.338(11) . ?
C86 C87 1.346(11) . ?
C74 C75 1.459(8) . ?
C75 C76 1.438(8) . ?
C75 C80 1.371(10) . ?
C76 C77 1.339(8) . ?
C77 C78 1.392(8) . ?
C78 C79 1.342(7) . ?
C79 C80 1.367(9) . ?
C67 C68 1.522(10) . ?
C68 C69 1.358(9) . ?
C68 C73 1.333(9) . ?
C69 C70 1.403(10) . ?
C70 C71 1.446(10) . ?
C71 C72 1.374(11) . ?
C72 C73 1.352(10) . ?
C88 C89 1.480(12) . ?
C89 C90 1.378(13) . ?
C89 C94 1.440(16) . ?
C90 C91 1.350(14) . ?
C91 C92 1.291(13) . ?
C92 C93 1.386(13) . ?
C93 C94 1.351(16) . ?

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 S2 124.59(3) . . ?
N1 Cu1 S1 103.57(6) . . ?
N1 Cu1 S2 131.72(6) . . ?
S3 Cu2 S2 124.19(3) . . ?
N2 Cu2 S2 104.47(6) . . ?
N2 Cu2 S3 131.22(6) . . ?
S3 Cu3 S1 123.22(3) . . ?
N3 Cu3 S1 132.10(6) . . ?
N3 Cu3 S3 104.53(6) . . ?
Cu3 S1 Cu1 85.75(2) . . ?
C4 S1 Cu1 104.26(8) . . ?
C4 S1 Cu3 102.29(8) . . ?
Cu1 S2 Cu2 85.22(2) . . ?
C15 S2 Cu1 106.86(8) . . ?
C15 S2 Cu2 103.60(9) . . ?
Cu3 S3 Cu2 88.48(2) . . ?
C26 S3 Cu2 109.16(9) . . ?
C26 S3 Cu3 104.51(9) . . ?
C2 N1 Cu1 125.53(16) . . ?
C2 N1 C6 118.2(2) . . ?
C6 N1 Cu1 116.26(15) . . ?
C13 N2 Cu2 125.00(18) . . ?
C13 N2 C17 118.1(2) . . ?
C17 N2 Cu2 116.88(16) . . ?
C24 N3 Cu3 124.34(18) . . ?
C24 N3 C28 118.7(2) . . ?
C28 N3 Cu3 116.87(15) . . ?
N1 C2 C1 120.4(2) . . ?
N1 C2 C3 124.7(2) . . ?
C3 C2 C1 114.9(2) . . ?
C4 C3 C2 133.5(2) . . ?
C3 C4 S1 127.82(19) . . ?
C3 C4 C5 118.7(2) . . ?
C5 C4 S1 113.47(18) . . ?
C7 C6 N1 122.9(2) . . ?
C7 C6 C11 116.7(2) . . ?
C11 C6 N1 120.3(2) . . ?
C6 C7 Cl1 119.04(18) . . ?
C8 C7 Cl1 119.2(2) . . ?
C8 C7 C6 121.7(2) . . ?
C9 C8 C7 119.5(3) . . ?
C10 C9 C8 120.3(3) . . ?
C9 C10 C11 119.4(3) . . ?
C6 C11 Cl2 118.7(2) . . ?
C10 C11 Cl2 119.0(2) . . ?
C10 C11 C6 122.3(3) . . ?
N2 C13 C12 122.0(2) . . ?
N2 C13 C14 124.2(2) . . ?
C14 C13 C12 113.8(2) . . ?
C15 C14 C13 134.5(2) . . ?
C14 C15 S2 127.55(19) . . ?
C14 C15 C16 118.7(2) . . ?
C16 C15 S2 113.7(2) . . ?
C18 C17 N2 122.2(2) . . ?
C18 C17 C22 116.6(2) . . ?
C22 C17 N2 121.1(2) . . ?
C17 C18 Cl3 119.0(2) . . ?
C17 C18 C19 122.3(3) . . ?
C19 C18 Cl3 118.7(2) . . ?
C20 C19 C18 119.2(3) . . ?
C21 C20 C19 120.4(3) . . ?
C20 C21 C22 119.5(3) . . ?
C17 C22 Cl4 118.7(2) . . ?
C21 C22 Cl4 119.4(2) . . ?
C21 C22 C17 121.9(3) . . ?
N3 C24 C23 120.2(2) . . ?
N3 C24 C25 125.1(2) . . ?
C25 C24 C23 114.7(2) . . ?
C26 C25 C24 134.2(3) . . ?
C25 C26 S3 127.0(2) . . ?
C25 C26 C27 119.1(2) . . ?
C27 C26 S3 113.9(2) . . ?
C29 C28 N3 121.5(2) . . ?
C33 C28 N3 122.5(2) . . ?
C33 C28 C29 115.8(2) . . ?
C28 C29 Cl6 119.0(2) . . ?
C30 C29 Cl6 118.5(2) . . ?
C30 C29 C28 122.5(2) . . ?
C31 C30 C29 119.4(2) . . ?
C32 C31 C30 119.8(2) . . ?
C31 C32 C33 120.0(2) . . ?
C28 C33 Cl5 118.94(19) . . ?
C32 C33 Cl5 118.63(19) . . ?
C32 C33 C28 122.4(2) . . ?
S4 Cu4 S5 124.93(3) . . ?
N4 Cu4 S4 104.12(6) . . ?
N4 Cu4 S5 130.39(6) . . ?
S5 Cu5 S6 121.05(3) . . ?
N5 Cu5 S5 104.67(7) . . ?
N5 Cu5 S6 134.01(7) . . ?
S4 Cu6 S6 124.06(3) . . ?
N6 Cu6 S4 133.76(7) . . ?
N6 Cu6 S6 102.12(6) . . ?
Cu4 S4 Cu6 88.47(2) . . ?
C37 S4 Cu4 104.10(9) . . ?
C37 S4 Cu6 111.56(9) . . ?
Cu5 S5 Cu4 86.07(3) . . ?
C48 S5 Cu4 107.87(8) . . ?
C48 S5 Cu5 103.91(10) . . ?
Cu5 S6 Cu6 88.99(2) . . ?
C59 S6 Cu5 104.22(9) . . ?
C59 S6 Cu6 104.86(9) . . ?
C35 N4 Cu4 125.70(18) . . ?
C35 N4 C39 119.2(2) . . ?
C39 N4 Cu4 114.85(16) . . ?
C46 N5 Cu5 124.70(19) . . ?
C46 N5 C50 119.0(2) . . ?
C50 N5 Cu5 116.26(17) . . ?
C57 N6 Cu6 126.64(18) . . ?
C57 N6 C61 118.5(2) . . ?
C61 N6 Cu6 114.80(16) . . ?
N4 C35 C34 122.0(2) . . ?
N4 C35 C36 124.1(2) . . ?
C36 C35 C34 113.8(2) . . ?
C37 C36 C35 134.0(2) . . ?
C36 C37 S4 127.4(2) . . ?
C36 C37 C38 119.0(2) . . ?
C38 C37 S4 113.48(19) . . ?
C40 C39 N4 121.4(2) . . ?
C40 C39 C44 117.0(2) . . ?
C44 C39 N4 121.3(2) . . ?
C39 C40 Cl8 118.7(2) . . ?
C39 C40 C41 121.8(3) . . ?
C41 C40 Cl8 119.4(2) . . ?
C42 C41 C40 119.4(3) . . ?
C43 C42 C41 120.4(3) . . ?
C42 C43 C44 119.6(3) . . ?
C39 C44 Cl7 118.8(2) . . ?
C43 C44 Cl7 119.4(2) . . ?
C43 C44 C39 121.7(3) . . ?
N5 C46 C45 121.2(3) . . ?
N5 C46 C47 124.6(3) . . ?
C47 C46 C45 114.2(3) . . ?
C48 C47 C46 134.1(3) . . ?
C47 C48 S5 127.5(2) . . ?
C47 C48 C49 119.6(2) . . ?
C49 C48 S5 112.8(2) . . ?
C51 C50 N5 122.4(2) . . ?
C51 C50 C55 115.6(3) . . ?
C55 C50 N5 121.8(3) . . ?
C50 C51 Cl10 118.6(2) . . ?
C52 C51 Cl10 118.4(2) . . ?
C52 C51 C50 123.0(2) . . ?
C53 C52 C51 119.3(3) . . ?
C54 C53 C52 119.7(3) . . ?
C53 C54 C55 120.8(3) . . ?
C50 C55 Cl9 118.7(2) . . ?
C54 C55 Cl9 119.7(2) . . ?
C54 C55 C50 121.6(3) . . ?
N6 C57 C56 122.4(3) . . ?
N6 C57 C58 124.2(2) . . ?
C58 C57 C56 113.4(2) . . ?
C59 C58 C57 133.3(2) . . ?
C58 C59 S6 127.7(2) . . ?
C58 C59 C60 119.2(2) . . ?
C60 C59 S6 113.2(2) . . ?
C62 C61 N6 121.4(3) . . ?
C62 C61 C66 117.1(3) . . ?
C66 C61 N6 121.4(3) . . ?
C61 C62 Cl11 119.1(2) . . ?
C63 C62 Cl11 119.4(3) . . ?
C63 C62 C61 121.5(3) . . ?
C64 C63 C62 119.2(4) . . ?
C65 C64 C63 121.0(3) . . ?
C64 C65 C66 119.1(3) . . ?
C61 C66 Cl12 118.6(2) . . ?
C65 C66 Cl12 119.4(3) . . ?
C65 C66 C61 122.1(3) . . ?
C83 C82 C81 122.3(10) . . ?
C87 C82 C81 117.0(10) . . ?
C87 C82 C83 120.5(10) . . ?
C82 C83 C84 120.9(9) . . ?
C85 C84 C83 114.4(8) . . ?
C86 C85 C84 120.3(10) . . ?
C85 C86 C87 125.2(10) . . ?
C86 C87 C82 118.0(11) . . ?
C76 C75 C74 121.6(5) . . ?
C80 C75 C74 123.4(6) . . ?
C80 C75 C76 115.0(6) . . ?
C77 C76 C75 119.8(6) . . ?
C76 C77 C78 123.6(6) . . ?
C79 C78 C77 116.4(6) . . ?
C78 C79 C80 121.8(7) . . ?
C79 C80 C75 123.2(7) . . ?
C69 C68 C67 121.0(8) . . ?
C73 C68 C67 119.4(8) . . ?
C73 C68 C69 119.4(9) . . ?
C68 C69 C70 122.4(8) . . ?
C69 C70 C71 115.7(7) . . ?
C72 C71 C70 119.2(8) . . ?
C73 C72 C71 120.3(9) . . ?
C68 C73 C72 122.6(9) . . ?
C90 C89 C88 122.6(10) . . ?
C90 C89 C94 117.9(10) . . ?
C94 C89 C88 119.4(11) . . ?
C91 C90 C89 118.0(11) . . ?
C92 C91 C90 126.2(12) . . ?
C91 C92 C93 117.6(11) . . ?
C94 C93 C92 121.3(12) . . ?
C93 C94 C89 118.6(13) . . ?

_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 2.209
_oxdiff_exptl_absorpt_empirical_full_min 0.581
####################################################################### 
# 
# 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_k11205-sodio-b_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2jmgwj
_database_code_depnum_ccdc_archive 'CCDC 2342418'
loop_
_audit_author_name
_audit_author_address
'Penki Sashankh'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2024-03-22 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_audit_creation_date             2023-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C33 H27 Cu3 F9 N3 S3), 2(C4 H8 O)'
_chemical_formula_sum            'C74 H70 Cu6 F18 N6 O2 S6'
_chemical_formula_weight         1990.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   18.8952(5)
_cell_length_b                   15.8452(3)
_cell_length_c                   27.6238(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.566(3)
_cell_angle_gamma                90
_cell_volume                     8155.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31817
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.4790
_cell_measurement_theta_min      1.7030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
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    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4016
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            105899
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.687
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00 100.00   0.50   25.30    --   10.60 -19.00 -60.00  358
  2  ω    -79.00  38.00   0.50   25.30    --   10.60 -82.00  60.00  234
  3  ω    -79.00  36.00   0.50   25.30    --   10.60 -77.00  90.00  230
  4  ω    -79.00  41.00   0.50   25.30    --   10.60 -57.00   0.00  240
  5  ω    -15.00  96.00   0.50   25.30    --   10.60  77.00 -90.00  222
  6  ω     -7.00 100.00   0.50   25.30    --   10.60  82.00   0.00  214
  7  ω     16.00  49.00   0.50   25.30    --   10.60  77.00  30.00   66
  8  ω     20.00  60.00   0.50   25.30    --   10.60  77.00-180.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0270063000
_diffrn_orient_matrix_UB_12      0.0171537000
_diffrn_orient_matrix_UB_13      0.0182546000
_diffrn_orient_matrix_UB_21      0.0205996000
_diffrn_orient_matrix_UB_22      0.0107831000
_diffrn_orient_matrix_UB_23      -0.0183563000
_diffrn_orient_matrix_UB_31      -0.0171724000
_diffrn_orient_matrix_UB_32      0.0399051000
_diffrn_orient_matrix_UB_33      -0.0029068000
_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              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11418
_reflns_number_total             14310
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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         1.589
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.108
_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     1021
_refine_ls_number_reflns         14310
_refine_ls_number_restraints     1861
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.026
_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)+(0.0327P)²+56.1705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1356
_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
 C68-C67
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C7 \\sim C8 \\sim C1 \\sim C20 \\sim C12 \\sim C51 \\sim C9 \\sim C18 \\sim C62
\\sim C5 \\sim C56 \\sim C63 \\sim C19 \\sim C53 \\sim C61 \\sim C6 \\sim C40
\\sim C64 \\sim C34 \\sim C13 \\sim C29 \\sim C17 \\sim C21 \\sim C39 \\sim C52
\\sim C45 \\sim C37 \\sim C11 \\sim C36 \\sim C66 \\sim C65 \\sim C30 \\sim C31
\\sim C50 \\sim C23 \\sim C10 \\sim C38 \\sim C16 \\sim C32 \\sim C35 \\sim C22
\\sim C24 \\sim C60 \\sim C41 \\sim C42 \\sim C14 \\sim C74 \\sim C57 \\sim C46
\\sim C28 \\sim C44 \\sim C55 \\sim C54 \\sim C27 \\sim C73 \\sim C33 \\sim C4
\\sim C15 \\sim C49 \\sim C43 \\sim C58 \\sim C59 \\sim C26 \\sim C25 \\sim C47
\\sim C48 \\sim C2 \\sim C71 \\sim C72 \\sim C3 \\sim C68 \\sim C67 \\sim C70
\\sim C69: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3.8A
Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C20) \\sim
Ueq, Uanis(C12) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C9) \\sim Ueq,
Uanis(C18) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C53) \\sim Ueq,
Uanis(C61) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C29) \\sim Ueq,
Uanis(C17) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C52)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C36) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C23) \\sim Ueq,
Uanis(C10) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C24) \\sim Ueq,
Uanis(C60) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C46) \\sim Ueq,
Uanis(C28) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C33) \\sim Ueq,
Uanis(C4) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C26) \\sim Ueq,
Uanis(C25) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C3) \\sim Ueq,
Uanis(C68) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C69)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
4.a Secondary CH2 refined with riding coordinates:
 C74(H74A,H74B), C73(H73A,H73B), C71(H71A,H71B), C72(H72A,H72B), C68(H68A,
 H68B), C67(H67A,H67B), C70(H70A,H70B), C69(H69A,H69B)
4.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C63(H63), C19(H19), C52(H52), C36(H36), C30(H30), C38(H38),
 C16(H16), C60(H60), C41(H41), C14(H14), C27(H27), C49(H49), C58(H58), C25(H25),
  C47(H47), C3(H3)
4.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C11(H11A,H11B,H11C), C66(H66A,H66B,H66C), C65(H65A,H65B,
 H65C), C10(H10A,H10B,H10C), C32(H32A,H32B,H32C), C22(H22A,H22B,H22C), C44(H44A,
 H44B,H44C), C55(H55A,H55B,H55C), C54(H54A,H54B,H54C), C33(H33A,H33B,H33C),
 C43(H43A,H43B,H43C)
;
_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
Cu2 Cu 0.86666(4) 0.59235(4) 0.74616(3) 0.02523(16) Uani 1 1 d . . . . .
Cu4 Cu 0.37396(4) 0.48061(4) 0.64737(3) 0.02619(17) Uani 1 1 d . . . . .
Cu1 Cu 1.00693(4) 0.54979(4) 0.78356(3) 0.02586(17) Uani 1 1 d . . . . .
Cu6 Cu 0.36941(4) 0.48887(4) 0.74907(3) 0.02539(16) Uani 1 1 d . . . . .
Cu3 Cu 0.91661(4) 0.59632(4) 0.84826(3) 0.02698(17) Uani 1 1 d . . . . .
Cu5 Cu 0.49261(4) 0.52664(4) 0.71096(3) 0.02724(17) Uani 1 1 d . . . . .
S1 S 0.96428(8) 0.60767(8) 0.71179(5) 0.0248(3) Uani 1 1 d . . . . .
S2 S 0.83077(8) 0.67101(9) 0.80336(5) 0.0266(3) Uani 1 1 d . . . . .
S6 S 0.30687(7) 0.40966(9) 0.69168(5) 0.0261(3) Uani 1 1 d . . . . .
S4 S 0.48705(8) 0.44958(9) 0.64272(6) 0.0287(3) Uani 1 1 d . . . . .
S5 S 0.48359(8) 0.47507(9) 0.78426(6) 0.0272(3) Uani 1 1 d . . . . .
S3 S 1.03344(8) 0.61952(9) 0.85420(5) 0.0291(3) Uani 1 1 d . . . . .
F11 F 0.06803(19) 0.6892(2) 0.57471(15) 0.0472(10) Uani 1 1 d . . . . .
F4 F 0.7517(2) 0.5653(3) 0.63319(14) 0.0511(10) Uani 1 1 d . . . . .
F18 F 0.3529(2) 0.7291(2) 0.76119(14) 0.0478(10) Uani 1 1 d . . . . .
F6 F 0.8394(2) 0.3455(2) 0.73920(14) 0.0499(10) Uani 1 1 d . . . . .
F12 F 0.2443(2) 0.5228(3) 0.52032(14) 0.0498(10) Uani 1 1 d . . . . .
F15 F 0.4291(2) 0.7699(3) 0.67503(16) 0.0545(11) Uani 1 1 d . . . . .
F7 F 0.8467(2) 0.5799(3) 0.97075(14) 0.0518(10) Uani 1 1 d . . . . .
F10 F 0.3016(2) 0.6822(3) 0.66378(14) 0.0479(10) Uani 1 1 d . . . . .
F9 F 0.8249(2) 0.3881(2) 0.84062(16) 0.0564(11) Uani 1 1 d . . . . .
F5 F 0.8068(2) 0.3051(3) 0.56879(16) 0.0617(12) Uani 1 1 d . . . . .
F16 F 0.2950(3) 0.5117(3) 0.86170(16) 0.0640(13) Uani 1 1 d . . . . .
F3 F 0.9580(2) 0.3247(3) 0.82389(18) 0.0716(15) Uani 1 1 d . . . . .
F2 F 1.1707(2) 0.2471(3) 0.92517(17) 0.0718(14) Uani 1 1 d . . . . .
F13 F 0.6436(2) 0.6199(3) 0.68706(18) 0.0656(13) Uani 1 1 d . . . . .
N2 N 0.7875(2) 0.5102(3) 0.72874(18) 0.0277(11) Uani 1 1 d . . . . .
N1 N 1.0291(3) 0.4326(3) 0.76769(18) 0.0281(11) Uani 1 1 d . . . . .
N6 N 0.2968(3) 0.5677(3) 0.76713(18) 0.0285(11) Uani 1 1 d . . . . .
N4 N 0.3488(3) 0.5708(3) 0.59837(17) 0.0291(11) Uani 1 1 d . . . . .
N5 N 0.5207(2) 0.6449(3) 0.72415(18) 0.0282(11) Uani 1 1 d . . . . .
F8 F 0.6409(2) 0.4121(3) 0.9352(2) 0.0753(15) Uani 1 1 d . . . . .
O2 O 0.0187(3) 0.6208(3) 0.45592(17) 0.0495(12) Uani 1 1 d . . . . .
F17 F 0.3898(3) 0.7648(3) 0.93096(16) 0.0783(15) Uani 1 1 d . . . . .
N3 N 0.9101(3) 0.5076(3) 0.89751(18) 0.0314(12) Uani 1 1 d . . . . .
C7 C 1.0156(3) 0.3987(4) 0.7245(2) 0.0292(12) Uani 1 1 d . U . . .
F14 F 0.5863(3) 0.8246(3) 0.5646(2) 0.0918(19) Uani 1 1 d . . . . .
C8 C 0.9858(3) 0.4436(4) 0.6797(2) 0.0266(11) Uani 1 1 d . U . . .
H8 H 0.979894 0.408718 0.651348 0.032 Uiso 1 1 calc R U . . .
C1 C 1.0646(3) 0.3822(4) 0.8076(2) 0.0306(11) Uani 1 1 d . U . . .
C20 C 0.7511(3) 0.6227(4) 0.8143(2) 0.0270(12) Uani 1 1 d . U . . .
C12 C 0.7922(3) 0.4573(4) 0.6882(2) 0.0309(11) Uani 1 1 d . U . . .
C51 C 0.5276(3) 0.6826(4) 0.7668(2) 0.0319(12) Uani 1 1 d . U . . .
C9 C 0.9648(3) 0.5243(4) 0.6699(2) 0.0262(11) Uani 1 1 d . U . . .
C18 C 0.7321(3) 0.5020(4) 0.7512(2) 0.0307(12) Uani 1 1 d . U . . .
C62 C 0.2301(3) 0.5747(4) 0.7448(2) 0.0300(12) Uani 1 1 d . U . . .
C5 C 1.0630(4) 0.2865(4) 0.8757(2) 0.0383(13) Uani 1 1 d . U . . .
H5 H 1.036675 0.252732 0.894879 0.046 Uiso 1 1 calc R U . . .
C56 C 0.3194(3) 0.6193(4) 0.8087(2) 0.0331(12) Uani 1 1 d . U . . .
C63 C 0.1982(3) 0.5229(4) 0.7040(2) 0.0295(12) Uani 1 1 d . U . . .
H63 H 0.150342 0.538625 0.690959 0.035 Uiso 1 1 calc R U . . .
C19 C 0.7175(3) 0.5549(4) 0.7909(2) 0.0313(12) Uani 1 1 d . U . . .
H19 H 0.675532 0.538856 0.803319 0.038 Uiso 1 1 calc R U . . .
C53 C 0.5027(3) 0.5617(4) 0.8237(2) 0.0305(12) Uani 1 1 d . U . . .
C61 C 0.3476(3) 0.6994(4) 0.8062(2) 0.0344(12) Uani 1 1 d . U . . .
C6 C 1.0292(3) 0.3315(4) 0.8358(2) 0.0348(12) Uani 1 1 d . U . . .
F1 F 1.1741(3) 0.4373(5) 0.7962(2) 0.126(3) Uani 1 1 d . . . . .
C40 C 0.3914(3) 0.6033(4) 0.5707(2) 0.0333(12) Uani 1 1 d . U . . .
C64 C 0.2219(3) 0.4569(4) 0.6804(2) 0.0279(12) Uani 1 1 d . U . . .
C34 C 0.2770(3) 0.6028(4) 0.5924(2) 0.0299(11) Uani 1 1 d . U . . .
C13 C 0.7745(3) 0.4844(4) 0.6404(2) 0.0355(12) Uani 1 1 d . U . . .
C29 C 0.9641(3) 0.4689(4) 0.9235(2) 0.0325(12) Uani 1 1 d . U . . .
C17 C 0.8189(3) 0.3744(4) 0.6931(2) 0.0335(12) Uani 1 1 d . U . . .
C21 C 0.6771(3) 0.4341(4) 0.7362(2) 0.0384(15) Uani 1 1 d . U . . .
H21A H 0.656155 0.441201 0.701556 0.058 Uiso 1 1 calc R U . . .
H21B H 0.639148 0.438182 0.756382 0.058 Uiso 1 1 calc R U . . .
H21C H 0.700098 0.378580 0.741011 0.058 Uiso 1 1 calc R U . . .
C39 C 0.2245(3) 0.5777(4) 0.5535(2) 0.0340(12) Uani 1 1 d . U . . .
C52 C 0.5187(3) 0.6411(4) 0.8119(2) 0.0330(12) Uani 1 1 d . U . . .
H52 H 0.525676 0.677975 0.839426 0.040 Uiso 1 1 calc R U . . .
C45 C 0.5368(3) 0.6928(4) 0.6833(2) 0.0338(12) Uani 1 1 d . U . . .
C37 C 0.1368(3) 0.6602(4) 0.5807(2) 0.0335(13) Uani 1 1 d . U . . .
C11 C 0.9435(3) 0.5510(4) 0.6173(2) 0.0326(14) Uani 1 1 d . U . . .
H11A H 0.897579 0.581133 0.613473 0.049 Uiso 1 1 calc R U . . .
H11B H 0.938569 0.501091 0.596136 0.049 Uiso 1 1 calc R U . . .
H11C H 0.980411 0.588383 0.608143 0.049 Uiso 1 1 calc R U . . .
C36 C 0.1847(3) 0.6867(4) 0.6209(2) 0.0332(12) Uani 1 1 d . U . . .
H36 H 0.170565 0.723958 0.644503 0.040 Uiso 1 1 calc R U . . .
C66 C 0.1714(3) 0.4124(4) 0.6410(2) 0.0377(15) Uani 1 1 d . U . . .
H66A H 0.190552 0.414501 0.610107 0.057 Uiso 1 1 calc R U . . .
H66B H 0.124427 0.440079 0.636526 0.057 Uiso 1 1 calc R U . . .
H66C H 0.166305 0.353364 0.650466 0.057 Uiso 1 1 calc R U . . .
C65 C 0.1807(3) 0.6389(4) 0.7610(3) 0.0414(15) Uani 1 1 d . U . . .
H65A H 0.171601 0.624580 0.793893 0.062 Uiso 1 1 calc R U . . .
H65B H 0.135298 0.639418 0.737957 0.062 Uiso 1 1 calc R U . . .
H65C H 0.203048 0.694862 0.761676 0.062 Uiso 1 1 calc R U . . .
C30 C 1.0385(3) 0.4909(4) 0.9237(2) 0.0340(12) Uani 1 1 d . U . . .
H30 H 1.070871 0.457420 0.945708 0.041 Uiso 1 1 calc R U . . .
C31 C 1.0721(3) 0.5485(4) 0.8995(2) 0.0340(13) Uani 1 1 d . U . . .
C50 C 0.4905(4) 0.7527(4) 0.6587(2) 0.0385(13) Uani 1 1 d . U . . .
C23 C 0.8399(3) 0.4832(4) 0.9059(2) 0.0360(12) Uani 1 1 d . U . . .
C10 C 1.0299(4) 0.3063(4) 0.7168(2) 0.0402(15) Uani 1 1 d . U . . .
H10A H 1.079004 0.292535 0.732394 0.060 Uiso 1 1 calc R U . . .
H10B H 1.024209 0.294457 0.681567 0.060 Uiso 1 1 calc R U . . .
H10C H 0.995862 0.272053 0.731500 0.060 Uiso 1 1 calc R U . . .
C38 C 0.1547(3) 0.6053(4) 0.5463(2) 0.0364(13) Uani 1 1 d . U . . .
H38 H 0.120602 0.587289 0.519043 0.044 Uiso 1 1 calc R U . . .
C16 C 0.8252(3) 0.3231(4) 0.6541(2) 0.0387(13) Uani 1 1 d . U . . .
H16 H 0.844112 0.267589 0.658806 0.046 Uiso 1 1 calc R U . . .
C32 C 0.9526(4) 0.3975(4) 0.9581(2) 0.0397(15) Uani 1 1 d . U . . .
H32A H 0.998425 0.369341 0.969730 0.060 Uiso 1 1 calc R U . . .
H32B H 0.918464 0.356783 0.940755 0.060 Uiso 1 1 calc R U . . .
H32C H 0.933411 0.420497 0.986260 0.060 Uiso 1 1 calc R U . . .
C35 C 0.2532(3) 0.6573(4) 0.6254(2) 0.0316(11) Uani 1 1 d . U . . .
C22 C 0.7185(3) 0.6678(4) 0.8533(2) 0.0363(14) Uani 1 1 d . U . . .
H22A H 0.753385 0.670067 0.883725 0.054 Uiso 1 1 calc R U . . .
H22B H 0.675534 0.637395 0.859138 0.054 Uiso 1 1 calc R U . . .
H22C H 0.705227 0.725335 0.842249 0.054 Uiso 1 1 calc R U . . .
C24 C 0.8087(4) 0.5207(4) 0.9426(2) 0.0405(13) Uani 1 1 d . U . . .
C60 C 0.3725(4) 0.7498(4) 0.8460(2) 0.0418(14) Uani 1 1 d . U . . .
H60 H 0.392363 0.804000 0.842227 0.050 Uiso 1 1 calc R U . . .
C41 C 0.4641(3) 0.5732(4) 0.5696(2) 0.0363(13) Uani 1 1 d . U . . .
H41 H 0.486937 0.601867 0.546241 0.044 Uiso 1 1 calc R U . . .
C42 C 0.5057(3) 0.5137(4) 0.5946(2) 0.0349(13) Uani 1 1 d . U . . .
C14 C 0.7783(3) 0.4356(4) 0.5996(3) 0.0406(14) Uani 1 1 d . U . . .
H14 H 0.764391 0.456903 0.567268 0.049 Uiso 1 1 calc R U . . .
C74 C 0.0221(4) 0.7086(4) 0.4459(3) 0.0434(15) Uani 1 1 d . U . . .
H74A H 0.040553 0.717948 0.414819 0.052 Uiso 1 1 calc R U . . .
H74B H 0.054191 0.737568 0.472746 0.052 Uiso 1 1 calc R U . . .
C57 C 0.3189(4) 0.5910(4) 0.8564(3) 0.0422(13) Uani 1 1 d . U . . .
C46 C 0.5981(4) 0.6792(4) 0.6644(3) 0.0429(13) Uani 1 1 d . U . . .
C28 C 0.7981(4) 0.4247(4) 0.8779(3) 0.0410(13) Uani 1 1 d . U . . .
C44 C 0.5784(4) 0.4948(5) 0.5805(3) 0.0491(18) Uani 1 1 d . U . . .
H44A H 0.616127 0.504322 0.608873 0.074 Uiso 1 1 calc R U . . .
H44B H 0.586241 0.531956 0.553528 0.074 Uiso 1 1 calc R U . . .
H44C H 0.579750 0.435800 0.569963 0.074 Uiso 1 1 calc R U . . .
C55 C 0.5040(4) 0.5393(4) 0.8767(2) 0.0459(17) Uani 1 1 d . U . . .
H55A H 0.459372 0.510169 0.880264 0.069 Uiso 1 1 calc R U . . .
H55B H 0.508535 0.590859 0.896548 0.069 Uiso 1 1 calc R U . . .
H55C H 0.544933 0.502139 0.887890 0.069 Uiso 1 1 calc R U . . .
C54 C 0.5484(4) 0.7742(4) 0.7729(3) 0.0419(15) Uani 1 1 d . U . . .
H54A H 0.580089 0.788991 0.749455 0.063 Uiso 1 1 calc R U . . .
H54B H 0.573508 0.783928 0.806397 0.063 Uiso 1 1 calc R U . . .
H54C H 0.505155 0.809363 0.766725 0.063 Uiso 1 1 calc R U . . .
C27 C 0.7315(4) 0.3995(4) 0.8865(3) 0.0477(15) Uani 1 1 d . U . . .
H27 H 0.704354 0.357721 0.866907 0.057 Uiso 1 1 calc R U . . .
C73 C -0.0524(4) 0.7413(5) 0.4419(3) 0.0455(16) Uani 1 1 d . U . . .
H73A H -0.079953 0.732302 0.408542 0.055 Uiso 1 1 calc R U . . .
H73B H -0.052730 0.802108 0.450047 0.055 Uiso 1 1 calc R U . . .
C33 C 1.1526(4) 0.5600(5) 0.9129(3) 0.0513(18) Uani 1 1 d . U . . .
H33A H 1.163151 0.617711 0.924609 0.077 Uiso 1 1 calc R U . . .
H33B H 1.175052 0.549695 0.883894 0.077 Uiso 1 1 calc R U . . .
H33C H 1.171682 0.519899 0.938819 0.077 Uiso 1 1 calc R U . . .
C4 C 1.1357(4) 0.2925(4) 0.8865(3) 0.0455(15) Uani 1 1 d . U . . .
C15 C 0.8030(3) 0.3551(4) 0.6080(2) 0.0398(14) Uani 1 1 d . U . . .
C49 C 0.5058(4) 0.7970(4) 0.6182(3) 0.0467(15) Uani 1 1 d . U . . .
H49 H 0.473289 0.837621 0.601940 0.056 Uiso 1 1 calc R U . . .
C43 C 0.3678(4) 0.6760(4) 0.5367(3) 0.0446(16) Uani 1 1 d . U . . .
H43A H 0.335591 0.655260 0.507660 0.067 Uiso 1 1 calc R U . . .
H43B H 0.409914 0.702430 0.526645 0.067 Uiso 1 1 calc R U . . .
H43C H 0.342477 0.717597 0.553787 0.067 Uiso 1 1 calc R U . . .
C58 C 0.3414(4) 0.6381(5) 0.8977(3) 0.0498(15) Uani 1 1 d . U . . .
H58 H 0.339278 0.616667 0.929518 0.060 Uiso 1 1 calc R U . . .
C59 C 0.3673(4) 0.7177(5) 0.8911(3) 0.0480(15) Uani 1 1 d . U . . .
C26 C 0.7066(4) 0.4373(5) 0.9243(3) 0.0501(15) Uani 1 1 d . U . . .
C25 C 0.7423(4) 0.4992(5) 0.9530(3) 0.0475(15) Uani 1 1 d . U . . .
H25 H 0.722463 0.525812 0.978464 0.057 Uiso 1 1 calc R U . . .
C47 C 0.6173(4) 0.7217(5) 0.6252(3) 0.0512(15) Uani 1 1 d . U . . .
H47 H 0.661545 0.711231 0.614163 0.061 Uiso 1 1 calc R U . . .
C48 C 0.5692(4) 0.7802(5) 0.6028(3) 0.0516(15) Uani 1 1 d . U . . .
C2 C 1.1373(4) 0.3868(5) 0.8219(3) 0.0481(14) Uani 1 1 d . U . . .
C71 C -0.0431(4) 0.6049(5) 0.4775(3) 0.0523(17) Uani 1 1 d . U . . .
H71A H -0.029063 0.581591 0.510915 0.063 Uiso 1 1 calc R U . . .
H71B H -0.074776 0.563758 0.457444 0.063 Uiso 1 1 calc R U . . .
C72 C -0.0816(4) 0.6886(5) 0.4795(3) 0.0579(18) Uani 1 1 d . U . . .
H72A H -0.134249 0.681508 0.470707 0.069 Uiso 1 1 calc R U . . .
H72B H -0.070295 0.714170 0.512585 0.069 Uiso 1 1 calc R U . . .
C3 C 1.1747(4) 0.3439(5) 0.8616(3) 0.0565(16) Uani 1 1 d . U . . .
H3 H 1.225155 0.350066 0.871063 0.068 Uiso 1 1 calc R U . . .
C68 C 0.6314(8) 0.7881(10) 0.4507(5) 0.130(4) Uani 1 1 d D U . . .
H68A H 0.615253 0.844496 0.459754 0.157 Uiso 1 1 calc R U . . .
H68B H 0.639537 0.790811 0.416274 0.157 Uiso 1 1 calc R U . . .
O1 O 0.6025(11) 0.6580(8) 0.4891(5) 0.257(9) Uani 1 1 d . . . . .
C67 C 0.5762(9) 0.7281(11) 0.4542(7) 0.162(4) Uani 1 1 d D U . . .
H67A H 0.558765 0.704087 0.421275 0.194 Uiso 1 1 calc R U . . .
H67B H 0.535405 0.756896 0.465466 0.194 Uiso 1 1 calc R U . . .
C70 C 0.6791(10) 0.6776(12) 0.4769(7) 0.160(4) Uani 1 1 d . U . . .
H70A H 0.715193 0.644297 0.499053 0.192 Uiso 1 1 calc R U . . .
H70B H 0.680887 0.659459 0.442775 0.192 Uiso 1 1 calc R U . . .
C69 C 0.6979(9) 0.7677(11) 0.4820(6) 0.160(4) Uani 1 1 d . U . . .
H69A H 0.701276 0.789271 0.515902 0.192 Uiso 1 1 calc R U . . .
H69B H 0.741009 0.783088 0.467895 0.192 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
Cu2 Cu1 2.7634(10) . ?
Cu2 Cu3 2.8223(10) . ?
Cu2 S1 2.2234(15) . ?
Cu2 S2 2.2059(16) . ?
Cu2 N2 1.981(5) . ?
Cu4 Cu6 2.8281(10) . ?
Cu4 Cu5 2.7084(10) . ?
Cu4 S6 2.2102(15) . ?
Cu4 S4 2.2172(16) . ?
Cu4 N4 1.971(5) . ?
Cu1 Cu3 2.7685(10) . ?
Cu1 S1 2.2112(16) . ?
Cu1 S3 2.2259(16) . ?
Cu1 N1 1.969(5) . ?
Cu6 Cu5 2.7749(10) . ?
Cu6 S6 2.2050(16) . ?
Cu6 S5 2.2249(16) . ?
Cu6 N6 1.980(5) . ?
Cu3 S2 2.2140(16) . ?
Cu3 S3 2.2170(17) . ?
Cu3 N3 1.974(5) . ?
Cu5 S4 2.2338(16) . ?
Cu5 S5 2.2160(17) . ?
Cu5 N5 1.965(5) . ?
S1 C9 1.758(6) . ?
S2 C20 1.759(6) . ?
S6 C64 1.752(6) . ?
S4 C42 1.755(6) . ?
S5 C53 1.752(6) . ?
S3 C31 1.750(6) . ?
F11 C37 1.363(7) . ?
F4 C13 1.356(7) . ?
F18 C61 1.349(7) . ?
F6 C17 1.349(7) . ?
F12 C39 1.359(7) . ?
F15 C50 1.341(7) . ?
F7 C24 1.346(8) . ?
F10 C35 1.340(7) . ?
F9 C28 1.352(8) . ?
F5 C15 1.352(7) . ?
F16 C57 1.352(8) . ?
F3 C6 1.337(7) . ?
F2 C4 1.363(8) . ?
F13 C46 1.353(8) . ?
N2 C12 1.413(7) . ?
N2 C18 1.308(7) . ?
N1 C7 1.294(7) . ?
N1 C1 1.434(8) . ?
N6 C62 1.312(8) . ?
N6 C56 1.417(8) . ?
N4 C40 1.305(7) . ?
N4 C34 1.432(7) . ?
N5 C51 1.308(8) . ?
N5 C45 1.434(8) . ?
F8 C26 1.384(8) . ?
O2 C74 1.422(8) . ?
O2 C71 1.418(9) . ?
F17 C59 1.339(8) . ?
N3 C29 1.300(8) . ?
N3 C23 1.438(8) . ?
C7 C8 1.456(8) . ?
C7 C10 1.510(8) . ?
F14 C48 1.353(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.353(8) . ?
C1 C6 1.368(8) . ?
C1 C2 1.367(9) . ?
C20 C19 1.354(8) . ?
C20 C22 1.508(8) . ?
C12 C13 1.378(9) . ?
C12 C17 1.405(8) . ?
C51 C52 1.445(9) . ?
C51 C54 1.506(8) . ?
C9 C11 1.502(8) . ?
C18 C19 1.444(8) . ?
C18 C21 1.507(8) . ?
C62 C63 1.443(8) . ?
C62 C65 1.499(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(9) . ?
C5 C4 1.359(9) . ?
C56 C61 1.383(9) . ?
C56 C57 1.394(9) . ?
C63 H63 0.9500 . ?
C63 C64 1.346(8) . ?
C19 H19 0.9500 . ?
C53 C52 1.347(8) . ?
C53 C55 1.502(9) . ?
C61 C60 1.377(9) . ?
F1 C2 1.339(8) . ?
C40 C41 1.459(9) . ?
C40 C43 1.506(9) . ?
C64 C66 1.501(8) . ?
C34 C39 1.394(9) . ?
C34 C35 1.383(8) . ?
C13 C14 1.378(9) . ?
C29 C30 1.447(9) . ?
C29 C32 1.521(9) . ?
C17 C16 1.370(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C39 C38 1.372(9) . ?
C52 H52 0.9500 . ?
C45 C50 1.389(9) . ?
C45 C46 1.366(9) . ?
C37 C36 1.376(9) . ?
C37 C38 1.371(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C35 1.362(8) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.351(9) . ?
C31 C33 1.515(9) . ?
C50 C49 1.390(9) . ?
C23 C24 1.387(9) . ?
C23 C28 1.371(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C38 H38 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.371(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 C25 1.376(10) . ?
C60 H60 0.9500 . ?
C60 C59 1.365(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.341(9) . ?
C42 C44 1.519(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.364(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C73 1.486(9) . ?
C57 C58 1.369(10) . ?
C46 C47 1.376(10) . ?
C28 C27 1.378(10) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C26 1.354(10) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C72 1.509(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C4 C3 1.360(10) . ?
C49 H49 0.9500 . ?
C49 C48 1.361(10) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C58 H58 0.9500 . ?
C58 C59 1.376(10) . ?
C26 C25 1.366(10) . ?
C25 H25 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.371(10) . ?
C2 C3 1.381(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.517(11) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C3 H3 0.9500 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C67 1.425(14) . ?
C68 C69 1.438(19) . ?
O1 C67 1.500(19) . ?
O1 C70 1.57(2) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C69 1.47(2) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?

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
Cu1 Cu2 Cu3 59.41(2) . . ?
S1 Cu2 Cu1 51.26(4) . . ?
S1 Cu2 Cu3 105.12(5) . . ?
S2 Cu2 Cu1 105.07(5) . . ?
S2 Cu2 Cu3 50.44(4) . . ?
S2 Cu2 S1 128.29(6) . . ?
N2 Cu2 Cu1 124.70(14) . . ?
N2 Cu2 Cu3 111.78(14) . . ?
N2 Cu2 S1 127.93(14) . . ?
N2 Cu2 S2 103.61(14) . . ?
Cu5 Cu4 Cu6 60.11(3) . . ?
S6 Cu4 Cu6 50.09(4) . . ?
S6 Cu4 Cu5 105.47(5) . . ?
S6 Cu4 S4 124.49(6) . . ?
S4 Cu4 Cu6 104.86(5) . . ?
S4 Cu4 Cu5 52.80(4) . . ?
N4 Cu4 Cu6 127.22(14) . . ?
N4 Cu4 Cu5 109.22(15) . . ?
N4 Cu4 S6 130.84(15) . . ?
N4 Cu4 S4 104.23(14) . . ?
Cu2 Cu1 Cu3 61.35(3) . . ?
S1 Cu1 Cu2 51.65(4) . . ?
S1 Cu1 Cu3 107.24(5) . . ?
S1 Cu1 S3 125.13(6) . . ?
S3 Cu1 Cu2 105.59(5) . . ?
S3 Cu1 Cu3 51.31(4) . . ?
N1 Cu1 Cu2 111.89(15) . . ?
N1 Cu1 Cu3 124.84(14) . . ?
N1 Cu1 S1 104.53(15) . . ?
N1 Cu1 S3 129.65(15) . . ?
Cu5 Cu6 Cu4 57.80(2) . . ?
S6 Cu6 Cu4 50.25(4) . . ?
S6 Cu6 Cu5 103.48(5) . . ?
S6 Cu6 S5 128.54(6) . . ?
S5 Cu6 Cu4 104.01(5) . . ?
S5 Cu6 Cu5 51.19(4) . . ?
N6 Cu6 Cu4 114.59(15) . . ?
N6 Cu6 Cu5 128.30(14) . . ?
N6 Cu6 S6 103.25(15) . . ?
N6 Cu6 S5 127.90(15) . . ?
Cu1 Cu3 Cu2 59.23(2) . . ?
S2 Cu3 Cu2 50.19(4) . . ?
S2 Cu3 Cu1 104.68(5) . . ?
S2 Cu3 S3 125.49(6) . . ?
S3 Cu3 Cu2 103.95(5) . . ?
S3 Cu3 Cu1 51.60(4) . . ?
N3 Cu3 Cu2 128.62(15) . . ?
N3 Cu3 Cu1 111.78(15) . . ?
N3 Cu3 S2 130.02(15) . . ?
N3 Cu3 S3 104.03(15) . . ?
Cu4 Cu5 Cu6 62.09(3) . . ?
S4 Cu5 Cu4 52.24(4) . . ?
S4 Cu5 Cu6 106.12(5) . . ?
S5 Cu5 Cu4 108.20(5) . . ?
S5 Cu5 Cu6 51.47(4) . . ?
S5 Cu5 S4 124.72(6) . . ?
N5 Cu5 Cu4 123.09(14) . . ?
N5 Cu5 Cu6 110.67(14) . . ?
N5 Cu5 S4 130.63(15) . . ?
N5 Cu5 S5 103.98(15) . . ?
Cu1 S1 Cu2 77.09(5) . . ?
C9 S1 Cu2 107.14(19) . . ?
C9 S1 Cu1 103.7(2) . . ?
Cu2 S2 Cu3 79.36(5) . . ?
C20 S2 Cu2 104.5(2) . . ?
C20 S2 Cu3 103.83(19) . . ?
Cu6 S6 Cu4 79.66(5) . . ?
C64 S6 Cu4 106.08(19) . . ?
C64 S6 Cu6 104.5(2) . . ?
Cu4 S4 Cu5 74.96(5) . . ?
C42 S4 Cu4 103.4(2) . . ?
C42 S4 Cu5 109.6(2) . . ?
Cu5 S5 Cu6 77.34(5) . . ?
C53 S5 Cu6 106.2(2) . . ?
C53 S5 Cu5 103.9(2) . . ?
Cu3 S3 Cu1 77.09(5) . . ?
C31 S3 Cu1 108.3(2) . . ?
C31 S3 Cu3 103.8(2) . . ?
C12 N2 Cu2 116.0(4) . . ?
C18 N2 Cu2 125.6(4) . . ?
C18 N2 C12 118.5(5) . . ?
C7 N1 Cu1 125.5(4) . . ?
C7 N1 C1 118.2(5) . . ?
C1 N1 Cu1 116.3(4) . . ?
C62 N6 Cu6 125.9(4) . . ?
C62 N6 C56 118.0(5) . . ?
C56 N6 Cu6 116.1(4) . . ?
C40 N4 Cu4 125.9(4) . . ?
C40 N4 C34 117.3(5) . . ?
C34 N4 Cu4 116.8(4) . . ?
C51 N5 Cu5 125.9(4) . . ?
C51 N5 C45 117.6(5) . . ?
C45 N5 Cu5 116.4(4) . . ?
C71 O2 C74 108.8(5) . . ?
C29 N3 Cu3 125.7(4) . . ?
C29 N3 C23 116.4(5) . . ?
C23 N3 Cu3 117.9(4) . . ?
N1 C7 C8 124.7(5) . . ?
N1 C7 C10 121.3(5) . . ?
C8 C7 C10 114.0(5) . . ?
C7 C8 H8 113.2 . . ?
C9 C8 C7 133.7(6) . . ?
C9 C8 H8 113.2 . . ?
C6 C1 N1 123.7(5) . . ?
C2 C1 N1 120.8(5) . . ?
C2 C1 C6 115.4(6) . . ?
C19 C20 S2 127.6(5) . . ?
C19 C20 C22 120.1(5) . . ?
C22 C20 S2 112.3(4) . . ?
C13 C12 N2 122.5(5) . . ?
C13 C12 C17 114.1(6) . . ?
C17 C12 N2 123.3(6) . . ?
N5 C51 C52 124.1(5) . . ?
N5 C51 C54 121.8(6) . . ?
C52 C51 C54 114.1(5) . . ?
C8 C9 S1 127.7(5) . . ?
C8 C9 C11 118.9(5) . . ?
C11 C9 S1 113.2(4) . . ?
N2 C18 C19 124.8(5) . . ?
N2 C18 C21 120.8(5) . . ?
C19 C18 C21 114.4(5) . . ?
N6 C62 C63 124.3(5) . . ?
N6 C62 C65 120.9(6) . . ?
C63 C62 C65 114.8(5) . . ?
C6 C5 H5 121.4 . . ?
C4 C5 H5 121.4 . . ?
C4 C5 C6 117.2(6) . . ?
C61 C56 N6 123.7(6) . . ?
C61 C56 C57 114.0(6) . . ?
C57 C56 N6 122.2(6) . . ?
C62 C63 H63 113.2 . . ?
C64 C63 C62 133.6(6) . . ?
C64 C63 H63 113.2 . . ?
C20 C19 C18 133.5(6) . . ?
C20 C19 H19 113.2 . . ?
C18 C19 H19 113.2 . . ?
C52 C53 S5 127.8(5) . . ?
C52 C53 C55 119.2(6) . . ?
C55 C53 S5 112.9(4) . . ?
F18 C61 C56 117.1(5) . . ?
F18 C61 C60 117.7(6) . . ?
C60 C61 C56 125.1(6) . . ?
F3 C6 C1 118.3(6) . . ?
F3 C6 C5 118.0(6) . . ?
C1 C6 C5 123.7(6) . . ?
N4 C40 C41 123.9(6) . . ?
N4 C40 C43 121.2(6) . . ?
C41 C40 C43 114.9(5) . . ?
C63 C64 S6 127.9(5) . . ?
C63 C64 C66 119.6(5) . . ?
C66 C64 S6 112.4(4) . . ?
C39 C34 N4 121.8(5) . . ?
C35 C34 N4 123.4(6) . . ?
C35 C34 C39 114.8(5) . . ?
F4 C13 C12 117.1(6) . . ?
F4 C13 C14 118.0(6) . . ?
C12 C13 C14 124.9(6) . . ?
N3 C29 C30 124.2(6) . . ?
N3 C29 C32 121.1(6) . . ?
C30 C29 C32 114.7(5) . . ?
F6 C17 C12 116.6(5) . . ?
F6 C17 C16 119.5(6) . . ?
C16 C17 C12 123.9(6) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F12 C39 C34 117.5(5) . . ?
F12 C39 C38 118.2(6) . . ?
C38 C39 C34 124.3(6) . . ?
C51 C52 H52 112.9 . . ?
C53 C52 C51 134.2(6) . . ?
C53 C52 H52 112.9 . . ?
C50 C45 N5 123.3(6) . . ?
C46 C45 N5 121.4(6) . . ?
C46 C45 C50 115.2(6) . . ?
F11 C37 C36 118.7(6) . . ?
F11 C37 C38 118.0(6) . . ?
C38 C37 C36 123.3(6) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C37 C36 H36 121.5 . . ?
C35 C36 C37 117.1(6) . . ?
C35 C36 H36 121.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C29 C30 H30 112.9 . . ?
C31 C30 C29 134.2(6) . . ?
C31 C30 H30 112.9 . . ?
C30 C31 S3 127.8(5) . . ?
C30 C31 C33 119.7(6) . . ?
C33 C31 S3 112.4(5) . . ?
F15 C50 C45 118.9(6) . . ?
F15 C50 C49 118.4(6) . . ?
C45 C50 C49 122.7(6) . . ?
C24 C23 N3 121.2(6) . . ?
C28 C23 N3 123.4(6) . . ?
C28 C23 C24 115.3(6) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C39 C38 H38 121.8 . . ?
C37 C38 C39 116.4(6) . . ?
C37 C38 H38 121.8 . . ?
C17 C16 H16 121.4 . . ?
C17 C16 C15 117.2(6) . . ?
C15 C16 H16 121.4 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F10 C35 C34 116.8(5) . . ?
F10 C35 C36 119.0(6) . . ?
C36 C35 C34 124.2(6) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F7 C24 C23 118.1(6) . . ?
F7 C24 C25 118.0(6) . . ?
C25 C24 C23 123.9(7) . . ?
C61 C60 H60 121.7 . . ?
C59 C60 C61 116.5(7) . . ?
C59 C60 H60 121.7 . . ?
C40 C41 H41 113.1 . . ?
C42 C41 C40 133.8(6) . . ?
C42 C41 H41 113.1 . . ?
C41 C42 S4 128.5(5) . . ?
C41 C42 C44 119.0(6) . . ?
C44 C42 S4 112.6(5) . . ?
C13 C14 H14 121.7 . . ?
C15 C14 C13 116.7(6) . . ?
C15 C14 H14 121.7 . . ?
O2 C74 H74A 110.4 . . ?
O2 C74 H74B 110.4 . . ?
O2 C74 C73 106.5(6) . . ?
H74A C74 H74B 108.6 . . ?
C73 C74 H74A 110.4 . . ?
C73 C74 H74B 110.4 . . ?
F16 C57 C56 117.1(6) . . ?
F16 C57 C58 118.7(6) . . ?
C58 C57 C56 124.2(7) . . ?
F13 C46 C45 116.6(6) . . ?
F13 C46 C47 118.3(6) . . ?
C45 C46 C47 125.1(7) . . ?
F9 C28 C23 117.8(6) . . ?
F9 C28 C27 118.4(6) . . ?
C23 C28 C27 123.7(7) . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C28 C27 H27 121.7 . . ?
C26 C27 C28 116.7(7) . . ?
C26 C27 H27 121.7 . . ?
C74 C73 H73A 111.4 . . ?
C74 C73 H73B 111.4 . . ?
C74 C73 C72 101.9(6) . . ?
H73A C73 H73B 109.3 . . ?
C72 C73 H73A 111.4 . . ?
C72 C73 H73B 111.4 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C5 C4 F2 118.4(6) . . ?
C5 C4 C3 122.9(7) . . ?
C3 C4 F2 118.6(7) . . ?
F5 C15 C16 118.5(6) . . ?
F5 C15 C14 118.3(6) . . ?
C14 C15 C16 123.2(6) . . ?
C50 C49 H49 121.2 . . ?
C48 C49 C50 117.6(7) . . ?
C48 C49 H49 121.2 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C57 C58 H58 121.4 . . ?
C57 C58 C59 117.3(7) . . ?
C59 C58 H58 121.4 . . ?
F17 C59 C60 118.8(7) . . ?
F17 C59 C58 118.3(7) . . ?
C60 C59 C58 122.9(7) . . ?
C27 C26 F8 118.6(7) . . ?
C27 C26 C25 124.2(7) . . ?
C25 C26 F8 117.1(7) . . ?
C24 C25 H25 122.0 . . ?
C26 C25 C24 116.0(7) . . ?
C26 C25 H25 122.0 . . ?
C46 C47 H47 121.8 . . ?
C48 C47 C46 116.3(7) . . ?
C48 C47 H47 121.8 . . ?
F14 C48 C49 118.6(7) . . ?
F14 C48 C47 118.4(7) . . ?
C49 C48 C47 123.0(7) . . ?
C1 C2 C3 124.1(7) . . ?
F1 C2 C1 117.7(6) . . ?
F1 C2 C3 118.2(7) . . ?
O2 C71 H71A 110.3 . . ?
O2 C71 H71B 110.3 . . ?
O2 C71 C72 107.1(6) . . ?
H71A C71 H71B 108.5 . . ?
C72 C71 H71A 110.3 . . ?
C72 C71 H71B 110.3 . . ?
C73 C72 C71 103.0(6) . . ?
C73 C72 H72A 111.2 . . ?
C73 C72 H72B 111.2 . . ?
C71 C72 H72A 111.2 . . ?
C71 C72 H72B 111.2 . . ?
H72A C72 H72B 109.1 . . ?
C4 C3 C2 116.6(7) . . ?
C4 C3 H3 121.7 . . ?
C2 C3 H3 121.7 . . ?
H68A C68 H68B 107.8 . . ?
C67 C68 H68A 109.1 . . ?
C67 C68 H68B 109.1 . . ?
C67 C68 C69 112.7(14) . . ?
C69 C68 H68A 109.1 . . ?
C69 C68 H68B 109.1 . . ?
C67 O1 C70 86.2(11) . . ?
C68 C67 O1 111.7(14) . . ?
C68 C67 H67A 109.3 . . ?
C68 C67 H67B 109.3 . . ?
O1 C67 H67A 109.3 . . ?
O1 C67 H67B 109.3 . . ?
H67A C67 H67B 107.9 . . ?
O1 C70 H70A 109.0 . . ?
O1 C70 H70B 109.0 . . ?
H70A C70 H70B 107.8 . . ?
C69 C70 O1 112.7(15) . . ?
C69 C70 H70A 109.0 . . ?
C69 C70 H70B 109.0 . . ?
C68 C69 C70 89.3(14) . . ?
C68 C69 H69A 113.8 . . ?
C68 C69 H69B 113.8 . . ?
C70 C69 H69A 113.8 . . ?
C70 C69 H69B 113.8 . . ?
H69A C69 H69B 111.0 . . ?

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
Cu2 S1 C9 C8 -79.9(5) . . . . ?
Cu2 S1 C9 C11 104.5(4) . . . . ?
Cu2 S2 C20 C19 -3.1(6) . . . . ?
Cu2 S2 C20 C22 179.5(4) . . . . ?
Cu2 N2 C12 C13 -78.3(6) . . . . ?
Cu2 N2 C12 C17 98.1(6) . . . . ?
Cu2 N2 C18 C19 3.6(9) . . . . ?
Cu2 N2 C18 C21 -176.8(4) . . . . ?
Cu4 S6 C64 C63 -87.8(5) . . . . ?
Cu4 S6 C64 C66 95.5(4) . . . . ?
Cu4 S4 C42 C41 5.8(7) . . . . ?
Cu4 S4 C42 C44 -172.8(4) . . . . ?
Cu4 N4 C40 C41 4.2(9) . . . . ?
Cu4 N4 C40 C43 -176.0(5) . . . . ?
Cu4 N4 C34 C39 -100.9(6) . . . . ?
Cu4 N4 C34 C35 76.0(6) . . . . ?
Cu1 S1 C9 C8 0.6(6) . . . . ?
Cu1 S1 C9 C11 -175.1(4) . . . . ?
Cu1 S3 C31 C30 -78.5(6) . . . . ?
Cu1 S3 C31 C33 104.8(5) . . . . ?
Cu1 N1 C7 C8 4.2(8) . . . . ?
Cu1 N1 C7 C10 -175.6(4) . . . . ?
Cu1 N1 C1 C6 93.1(6) . . . . ?
Cu1 N1 C1 C2 -82.5(7) . . . . ?
Cu6 S6 C64 C63 -4.5(6) . . . . ?
Cu6 S6 C64 C66 178.7(4) . . . . ?
Cu6 S5 C53 C52 -80.3(6) . . . . ?
Cu6 S5 C53 C55 102.9(4) . . . . ?
Cu6 N6 C62 C63 2.3(8) . . . . ?
Cu6 N6 C62 C65 -178.0(4) . . . . ?
Cu6 N6 C56 C61 92.6(6) . . . . ?
Cu6 N6 C56 C57 -83.6(6) . . . . ?
Cu3 S2 C20 C19 -85.5(5) . . . . ?
Cu3 S2 C20 C22 97.1(4) . . . . ?
Cu3 S3 C31 C30 2.2(6) . . . . ?
Cu3 S3 C31 C33 -174.4(4) . . . . ?
Cu3 N3 C29 C30 6.3(9) . . . . ?
Cu3 N3 C29 C32 -176.1(4) . . . . ?
Cu3 N3 C23 C24 -92.9(6) . . . . ?
Cu3 N3 C23 C28 84.6(7) . . . . ?
Cu5 S4 C42 C41 -72.8(7) . . . . ?
Cu5 S4 C42 C44 108.6(5) . . . . ?
Cu5 S5 C53 C52 0.3(6) . . . . ?
Cu5 S5 C53 C55 -176.4(4) . . . . ?
Cu5 N5 C51 C52 3.1(8) . . . . ?
Cu5 N5 C51 C54 -179.1(4) . . . . ?
Cu5 N5 C45 C50 104.5(6) . . . . ?
Cu5 N5 C45 C46 -72.2(7) . . . . ?
S2 C20 C19 C18 -1.1(10) . . . . ?
S5 C53 C52 C51 -1.7(11) . . . . ?
F11 C37 C36 C35 -179.2(5) . . . . ?
F11 C37 C38 C39 179.7(5) . . . . ?
F4 C13 C14 C15 178.5(6) . . . . ?
F18 C61 C60 C59 -179.2(6) . . . . ?
F6 C17 C16 C15 179.4(6) . . . . ?
F12 C39 C38 C37 179.6(5) . . . . ?
F15 C50 C49 C48 178.5(6) . . . . ?
F7 C24 C25 C26 -178.3(6) . . . . ?
F9 C28 C27 C26 179.7(6) . . . . ?
F16 C57 C58 C59 178.3(6) . . . . ?
F2 C4 C3 C2 178.3(7) . . . . ?
F13 C46 C47 C48 178.9(7) . . . . ?
N2 C12 C13 F4 -0.1(9) . . . . ?
N2 C12 C13 C14 179.8(6) . . . . ?
N2 C12 C17 F6 1.2(9) . . . . ?
N2 C12 C17 C16 -178.6(6) . . . . ?
N2 C18 C19 C20 1.5(11) . . . . ?
N1 C7 C8 C9 -0.6(10) . . . . ?
N1 C1 C6 F3 3.9(9) . . . . ?
N1 C1 C6 C5 -176.5(6) . . . . ?
N1 C1 C2 F1 -2.5(11) . . . . ?
N1 C1 C2 C3 176.3(7) . . . . ?
N6 C62 C63 C64 3.6(10) . . . . ?
N6 C56 C61 F18 0.4(9) . . . . ?
N6 C56 C61 C60 -177.4(6) . . . . ?
N6 C56 C57 F16 -0.7(9) . . . . ?
N6 C56 C57 C58 178.8(6) . . . . ?
N4 C40 C41 C42 -3.0(12) . . . . ?
N4 C34 C39 F12 -1.6(9) . . . . ?
N4 C34 C39 C38 179.0(6) . . . . ?
N4 C34 C35 F10 2.0(8) . . . . ?
N4 C34 C35 C36 -178.3(6) . . . . ?
N5 C51 C52 C53 -0.1(11) . . . . ?
N5 C45 C50 F15 3.3(9) . . . . ?
N5 C45 C50 C49 -178.1(6) . . . . ?
N5 C45 C46 F13 -1.7(9) . . . . ?
N5 C45 C46 C47 179.5(7) . . . . ?
F8 C26 C25 C24 177.5(6) . . . . ?
O2 C74 C73 C72 35.1(7) . . . . ?
O2 C71 C72 C73 20.0(8) . . . . ?
N3 C29 C30 C31 -2.2(11) . . . . ?
N3 C23 C24 F7 -1.0(9) . . . . ?
N3 C23 C24 C25 -178.9(6) . . . . ?
N3 C23 C28 F9 0.3(9) . . . . ?
N3 C23 C28 C27 178.4(6) . . . . ?
C7 N1 C1 C6 -88.4(7) . . . . ?
C7 N1 C1 C2 96.1(7) . . . . ?
C7 C8 C9 S1 -2.0(10) . . . . ?
C7 C8 C9 C11 173.4(6) . . . . ?
C1 N1 C7 C8 -174.3(5) . . . . ?
C1 N1 C7 C10 6.0(8) . . . . ?
C1 C2 C3 C4 2.0(12) . . . . ?
C12 N2 C18 C19 -175.8(6) . . . . ?
C12 N2 C18 C21 3.8(8) . . . . ?
C12 C13 C14 C15 -1.5(10) . . . . ?
C12 C17 C16 C15 -0.9(10) . . . . ?
C51 N5 C45 C50 -77.1(8) . . . . ?
C51 N5 C45 C46 106.2(7) . . . . ?
C18 N2 C12 C13 101.2(7) . . . . ?
C18 N2 C12 C17 -82.4(7) . . . . ?
C62 N6 C56 C61 -88.9(7) . . . . ?
C62 N6 C56 C57 94.9(7) . . . . ?
C62 C63 C64 S6 -1.5(10) . . . . ?
C62 C63 C64 C66 175.0(6) . . . . ?
C5 C4 C3 C2 -4.2(12) . . . . ?
C56 N6 C62 C63 -176.0(5) . . . . ?
C56 N6 C62 C65 3.7(8) . . . . ?
C56 C61 C60 C59 -1.4(10) . . . . ?
C56 C57 C58 C59 -1.2(11) . . . . ?
C61 C56 C57 F16 -177.2(6) . . . . ?
C61 C56 C57 C58 2.3(10) . . . . ?
C61 C60 C59 F17 -179.0(6) . . . . ?
C61 C60 C59 C58 2.6(11) . . . . ?
C6 C1 C2 F1 -178.4(7) . . . . ?
C6 C1 C2 C3 0.4(11) . . . . ?
C6 C5 C4 F2 -178.6(6) . . . . ?
C6 C5 C4 C3 3.9(11) . . . . ?
F1 C2 C3 C4 -179.3(8) . . . . ?
C40 N4 C34 C39 78.4(7) . . . . ?
C40 N4 C34 C35 -104.7(7) . . . . ?
C40 C41 C42 S4 -3.3(12) . . . . ?
C40 C41 C42 C44 175.2(7) . . . . ?
C34 N4 C40 C41 -175.1(6) . . . . ?
C34 N4 C40 C43 4.7(9) . . . . ?
C34 C39 C38 C37 -1.0(10) . . . . ?
C13 C12 C17 F6 177.9(5) . . . . ?
C13 C12 C17 C16 -1.9(9) . . . . ?
C13 C14 C15 F5 179.4(6) . . . . ?
C13 C14 C15 C16 -1.7(10) . . . . ?
C29 N3 C23 C24 86.8(7) . . . . ?
C29 N3 C23 C28 -95.6(8) . . . . ?
C29 C30 C31 S3 -2.7(11) . . . . ?
C29 C30 C31 C33 173.8(7) . . . . ?
C17 C12 C13 F4 -176.8(5) . . . . ?
C17 C12 C13 C14 3.1(9) . . . . ?
C17 C16 C15 F5 -178.3(6) . . . . ?
C17 C16 C15 C14 2.8(10) . . . . ?
C21 C18 C19 C20 -178.2(6) . . . . ?
C39 C34 C35 F10 179.1(5) . . . . ?
C39 C34 C35 C36 -1.2(9) . . . . ?
C45 N5 C51 C52 -175.1(5) . . . . ?
C45 N5 C51 C54 2.7(8) . . . . ?
C45 C50 C49 C48 -0.2(11) . . . . ?
C45 C46 C47 C48 -2.3(12) . . . . ?
C37 C36 C35 F10 179.5(5) . . . . ?
C37 C36 C35 C34 -0.2(9) . . . . ?
C36 C37 C38 C39 -0.7(9) . . . . ?
C65 C62 C63 C64 -176.1(6) . . . . ?
C50 C45 C46 F13 -178.7(6) . . . . ?
C50 C45 C46 C47 2.5(11) . . . . ?
C50 C49 C48 F14 -177.8(7) . . . . ?
C50 C49 C48 C47 0.4(12) . . . . ?
C23 N3 C29 C30 -173.5(6) . . . . ?
C23 N3 C29 C32 4.2(8) . . . . ?
C23 C24 C25 C26 -0.4(10) . . . . ?
C23 C28 C27 C26 1.6(10) . . . . ?
C10 C7 C8 C9 179.2(6) . . . . ?
C38 C37 C36 C35 1.3(9) . . . . ?
C32 C29 C30 C31 -180.0(7) . . . . ?
C35 C34 C39 F12 -178.7(5) . . . . ?
C35 C34 C39 C38 1.9(9) . . . . ?
C22 C20 C19 C18 176.1(6) . . . . ?
C24 C23 C28 F9 177.9(6) . . . . ?
C24 C23 C28 C27 -3.9(10) . . . . ?
C74 O2 C71 C72 1.6(8) . . . . ?
C74 C73 C72 C71 -32.7(7) . . . . ?
C57 C56 C61 F18 176.9(5) . . . . ?
C57 C56 C61 C60 -1.0(9) . . . . ?
C57 C58 C59 F17 -179.8(6) . . . . ?
C57 C58 C59 C60 -1.4(11) . . . . ?
C46 C45 C50 F15 -179.8(6) . . . . ?
C46 C45 C50 C49 -1.2(10) . . . . ?
C46 C47 C48 F14 179.0(7) . . . . ?
C46 C47 C48 C49 0.7(12) . . . . ?
C28 C23 C24 F7 -178.8(6) . . . . ?
C28 C23 C24 C25 3.3(10) . . . . ?
C28 C27 C26 F8 -178.1(6) . . . . ?
C28 C27 C26 C25 1.8(11) . . . . ?
C55 C53 C52 C51 174.8(6) . . . . ?
C54 C51 C52 C53 -178.0(7) . . . . ?
C27 C26 C25 C24 -2.3(11) . . . . ?
C4 C5 C6 F3 178.3(6) . . . . ?
C4 C5 C6 C1 -1.2(10) . . . . ?
C43 C40 C41 C42 177.2(7) . . . . ?
C2 C1 C6 F3 179.6(6) . . . . ?
C2 C1 C6 C5 -0.8(10) . . . . ?
C71 O2 C74 C73 -23.4(7) . . . . ?
O1 C70 C69 C68 -52.1(17) . . . . ?
C67 C68 C69 C70 29.5(19) . . . . ?
C67 O1 C70 C69 50.8(17) . . . . ?
C70 O1 C67 C68 -26.3(17) . . . . ?
C69 C68 C67 O1 -1(2) . . . . ?

_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 0.219 0.690 0.005 30.2 0.0 ?
2 0.219 0.810 0.505 30.2 0.0 ?
3 0.281 0.292 0.792 35.9 0.5 ?
4 0.281 0.208 0.292 35.9 0.5 ?
5 0.242 0.164 0.063 14.9 0.4 ?
6 0.242 0.336 0.563 14.9 0.4 ?
7 0.500 0.000 0.500 135.7 2.8 ?
8 0.500 0.500 0.000 135.7 2.8 ?
9 0.719 0.708 0.208 35.9 0.7 ?
10 0.719 0.792 0.708 35.9 0.7 ?
11 0.781 0.190 0.495 30.2 0.0 ?
12 0.781 0.310 -0.005 30.2 0.0 ?
13 0.758 0.664 0.437 14.9 0.4 ?
14 0.758 0.836 0.937 14.9 0.4 ?

_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 1.744
_oxdiff_exptl_absorpt_empirical_full_min 0.450
