# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_hy
_database_code_depnum_ccdc_archive 'CCDC 2079381'
loop_
_audit_author_name
_audit_author_address
'Qing-Guo Dong'
;ZhengZhou University
China
;
_audit_update_record             
;
2021-04-22 deposited with the CCDC.	2023-02-13 downloaded from the CCDC.
;
_audit_creation_date             2021-04-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H56 Cu8 N8 S12'
_chemical_formula_sum            'C48 H56 Cu8 N8 S12'
_chemical_formula_weight         1638.04
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.1385(2)
_cell_length_b                   19.1450(5)
_cell_length_c                   15.7602(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3059.08(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4214
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      72.7040
_cell_measurement_theta_min      5.6280
_shelx_estimated_absorpt_T_max   0.536
_shelx_estimated_absorpt_T_min   0.223
_exptl_absorpt_coefficient_mu    7.135
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10734
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.383
_diffrn_reflns_theta_min         3.633
_diffrn_ambient_temperature      199.99(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     40.00  83.00   0.50    0.50    --    0.00  82.00  30.00   86
  2  ω    -20.00  57.00   0.50    0.50    --    0.00  57.00   0.00  154
  3  ω     76.00 185.00   0.50    3.00    --   95.80  30.00 -30.00  218
  4  ω     12.00  44.00   0.50    3.00    --   95.80 -30.00-180.00   64
  5  ω     54.00  88.00   0.50    3.00    --   95.80 -30.00-180.00   68
  6  ω    112.00 167.00   0.50    3.00    --   95.80  30.00-180.00  110
  7  ω     27.00 109.00   0.50    3.00    --   95.80 -61.00 -60.00  164
  8  ω     80.00 111.00   0.50    3.00    --   95.80 -45.00 -90.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.616
_reflns_Friedel_fraction_full    0.836
_reflns_Friedel_fraction_max     0.770
_reflns_number_gt                4788
_reflns_number_total             5537
_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 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Flack x determined using 1595 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5537
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0636P)²+0.4931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1189
_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. Rigid bond restraints
 C5, C1, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C19, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C11 \\sim C15: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C15) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C14) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5) C19(0.5) H19A(0.5)
 H19B(0.5) H19C(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C18(0.5) H18A(0.5)
 H18B(0.5) H18C(0.5) C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C16(0.5) H16A(0.5)
 H16B(0.5) H16C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C21(H21), C27(H27), C4(H4), C25(H25), C26(H26), C7(H7), C3(H3),
 C1(H1), C2(H2)
5.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C15(H15A,H15B,
 H15C), C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C14(H14A,
 H14B,H14C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cu4 Cu 0.55337(11) 0.56999(5) 0.17860(6) 0.0456(3) Uani 1 1 d . . . . .
Cu1 Cu 0.36673(10) 0.54456(7) 0.53313(6) 0.0525(3) Uani 1 1 d . . . . .
Cu3 Cu 0.35363(10) 0.52628(5) 0.29180(6) 0.0467(3) Uani 1 1 d . . . . .
Cu2 Cu 0.55914(11) 0.57395(6) 0.42606(6) 0.0498(3) Uani 1 1 d . . . . .
S5 S 0.66768(19) 0.41476(9) 0.16693(10) 0.0476(4) Uani 1 1 d . . . . .
S4 S 0.65790(17) 0.59277(9) 0.29960(10) 0.0460(4) Uani 1 1 d . . . . .
S3 S 0.33351(19) 0.59249(11) 0.40876(10) 0.0513(4) Uani 1 1 d . . . . .
S2 S 0.67903(17) 0.57108(12) 0.54808(10) 0.0537(5) Uani 1 1 d . . . . .
S1 S 0.6482(2) 0.60712(17) 0.73181(12) 0.0787(8) Uani 1 1 d . . . . .
S6 S 0.8161(3) 0.44913(15) 0.00846(17) 0.0907(9) Uani 1 1 d . . . . .
N3 N 0.6569(6) 0.5362(3) 0.0752(3) 0.0483(14) Uani 1 1 d . . . . .
N2 N 0.4477(6) 0.5861(4) 0.6381(3) 0.0491(15) Uani 1 1 d . . . . .
C23 C 0.6660(8) 0.6394(4) -0.0223(4) 0.0526(18) Uani 1 1 d . . . . .
C20 C 0.7048(9) 0.4723(4) 0.0851(4) 0.0523(18) Uani 1 1 d . . . . .
C9 C 0.8381(8) 0.6162(4) 0.2946(5) 0.0574(18) Uani 1 1 d . . . . .
C24 C 0.7366(10) 0.6771(4) -0.0809(5) 0.060(2) Uani 1 1 d . . . . .
H24 H 0.814359 0.657912 -0.105057 0.072 Uiso 1 1 calc R U . . .
C22 C 0.7064(8) 0.5690(4) 0.0033(5) 0.0550(19) Uani 1 1 d . . . . .
C21 C 0.7943(11) 0.5270(6) -0.0403(6) 0.086(3) Uani 1 1 d . . . . .
H21 H 0.837289 0.540269 -0.091342 0.103 Uiso 1 1 calc R U . . .
C27 C 0.5470(11) 0.6676(5) 0.0038(5) 0.071(3) Uani 1 1 d . . . . .
H27 H 0.490249 0.642435 0.040770 0.085 Uiso 1 1 calc R U . . .
N4 N 0.5861(11) 0.7712(4) -0.0763(6) 0.085(3) Uani 1 1 d . . . . .
C4 C 0.2156(10) 0.6379(7) 0.8077(6) 0.082(3) Uani 1 1 d . . . . .
H4 H 0.278479 0.657968 0.845179 0.098 Uiso 1 1 calc R U . . .
C8 C 0.5771(8) 0.5879(5) 0.6358(4) 0.0550(19) Uani 1 1 d . . . . .
C25 C 0.6952(12) 0.7419(5) -0.1043(6) 0.073(3) Uani 1 1 d . . . . .
H25 H 0.748024 0.767492 -0.143181 0.087 Uiso 1 1 calc R U . . .
C5 C 0.2582(9) 0.6067(5) 0.7362(5) 0.064(2) Uani 1 1 d . U . . .
C12 C 0.8983(11) 0.5883(8) 0.2133(7) 0.106(5) Uani 1 1 d . . . . .
H12A H 0.887510 0.537443 0.211172 0.159 Uiso 1 1 calc R U . . .
H12B H 0.992397 0.599908 0.211689 0.159 Uiso 1 1 calc R U . . .
H12C H 0.853853 0.609482 0.164440 0.159 Uiso 1 1 calc R U . . .
C6 C 0.4013(8) 0.6024(5) 0.7174(4) 0.0540(18) Uani 1 1 d . . . . .
N1 N -0.0106(10) 0.6160(7) 0.7787(7) 0.112(4) Uani 1 1 d . . . . .
C11 C 0.9058(9) 0.5847(6) 0.3714(7) 0.084(3) Uani 1 1 d . . . . .
H11A H 0.867548 0.604467 0.423245 0.126 Uiso 1 1 calc R U . . .
H11B H 1.000257 0.595393 0.369383 0.126 Uiso 1 1 calc R U . . .
H11C H 0.893257 0.533959 0.371272 0.126 Uiso 1 1 calc R U . . .
C13 C 0.3233(9) 0.6915(5) 0.4067(6) 0.070(3) Uani 1 1 d . . . . .
C26 C 0.5129(13) 0.7330(6) -0.0252(6) 0.085(3) Uani 1 1 d . . . . .
H26 H 0.430906 0.751828 -0.007108 0.102 Uiso 1 1 calc R U . . .
C10 C 0.8462(12) 0.6947(5) 0.2970(10) 0.096(4) Uani 1 1 d . . . . .
H10A H 0.798614 0.714114 0.248271 0.144 Uiso 1 1 calc R U . . .
H10B H 0.938798 0.709151 0.294555 0.144 Uiso 1 1 calc R U . . .
H10C H 0.806308 0.711833 0.349655 0.144 Uiso 1 1 calc R U . . .
C7 C 0.4961(9) 0.6146(6) 0.7751(5) 0.075(3) Uani 1 1 d . . . . .
H7 H 0.479750 0.625993 0.832864 0.090 Uiso 1 1 calc R U . . .
C3 C 0.0845(13) 0.6417(8) 0.8283(7) 0.098(4) Uani 1 1 d . . . . .
H3 H 0.060247 0.663581 0.880069 0.118 Uiso 1 1 calc R U . . .
C1 C 0.1627(11) 0.5862(8) 0.6818(9) 0.118(4) Uani 1 1 d . U . . .
H1 H 0.184759 0.568725 0.627211 0.141 Uiso 1 1 calc R U . . .
C15 C 0.4410(19) 0.7188(9) 0.4590(13) 0.066(5) Uani 0.5 1 d . U P A 2
H15A H 0.434462 0.701339 0.517283 0.099 Uiso 0.5 1 calc R U P A 2
H15B H 0.439824 0.769992 0.459457 0.099 Uiso 0.5 1 calc R U P A 2
H15C H 0.523541 0.702434 0.433465 0.099 Uiso 0.5 1 calc R U P A 2
C19 C 0.1980(18) 0.7082(11) 0.4589(15) 0.076(5) Uani 0.5 1 d . U P A 2
H19A H 0.122495 0.683285 0.434551 0.114 Uiso 0.5 1 calc R U P A 2
H19B H 0.181116 0.758595 0.457344 0.114 Uiso 0.5 1 calc R U P A 2
H19C H 0.210940 0.693300 0.517772 0.114 Uiso 0.5 1 calc R U P A 2
C17 C 0.319(3) 0.7131(11) 0.3213(14) 0.078(6) Uani 0.5 1 d . U P A 2
H17A H 0.398183 0.696431 0.291806 0.117 Uiso 0.5 1 calc R U P A 2
H17B H 0.315886 0.764227 0.318739 0.117 Uiso 0.5 1 calc R U P A 2
H17C H 0.240457 0.693685 0.293977 0.117 Uiso 0.5 1 calc R U P A 2
C2 C 0.0278(13) 0.5910(10) 0.7078(11) 0.132(5) Uani 1 1 d . U . . .
H2 H -0.037723 0.574465 0.669720 0.158 Uiso 1 1 calc R U . . .
C18 C 0.178(3) 0.7124(17) 0.374(2) 0.128(10) Uani 0.5 1 d . U P A 1
H18A H 0.160075 0.688615 0.319919 0.192 Uiso 0.5 1 calc R U P A 1
H18B H 0.173430 0.763093 0.365213 0.192 Uiso 0.5 1 calc R U P A 1
H18C H 0.112352 0.698331 0.415987 0.192 Uiso 0.5 1 calc R U P A 1
C14 C 0.334(5) 0.7291(19) 0.484(2) 0.150(13) Uani 0.5 1 d . U P A 1
H14A H 0.285873 0.704004 0.529066 0.225 Uiso 0.5 1 calc R U P A 1
H14B H 0.295270 0.775764 0.477342 0.225 Uiso 0.5 1 calc R U P A 1
H14C H 0.426663 0.733486 0.500336 0.225 Uiso 0.5 1 calc R U P A 1
C16 C 0.413(3) 0.7282(16) 0.330(2) 0.108(9) Uani 0.5 1 d . U P A 1
H16A H 0.506957 0.719130 0.340619 0.163 Uiso 0.5 1 calc R U P A 1
H16B H 0.397586 0.778710 0.329560 0.163 Uiso 0.5 1 calc R U P A 1
H16C H 0.388007 0.708301 0.275178 0.163 Uiso 0.5 1 calc R U P A 1


_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
Cu4 Cu4 2.890(2) 2_665 ?
Cu4 Cu3 2.8256(14) . ?
Cu4 Cu3 2.7330(14) 2_665 ?
Cu4 S5 2.268(2) 2_665 ?
Cu4 S4 2.225(2) . ?
Cu4 N3 2.044(5) . ?
Cu1 Cu2 2.9256(16) 2_665 ?
Cu1 Cu2 2.6399(15) . ?
Cu1 S3 2.190(2) . ?
Cu1 S2 2.274(3) 2_665 ?
Cu1 N2 2.011(6) . ?
Cu3 Cu2 2.9903(14) 2_665 ?
Cu3 S5 2.2790(19) 2_665 ?
Cu3 S4 2.286(2) 2_665 ?
Cu3 S3 2.2463(19) . ?
Cu2 S4 2.2594(19) . ?
Cu2 S3 2.331(2) . ?
Cu2 S2 2.2757(19) . ?
S5 C20 1.738(8) . ?
S4 C9 1.883(8) . ?
S3 C13 1.900(10) . ?
S2 C8 1.756(8) . ?
S1 C8 1.716(8) . ?
S1 C7 1.693(9) . ?
S6 C20 1.712(8) . ?
S6 C21 1.691(10) . ?
N3 C20 1.324(9) . ?
N3 C22 1.390(9) . ?
N2 C8 1.313(10) . ?
N2 C6 1.371(9) . ?
C23 C24 1.372(11) . ?
C23 C22 1.465(11) . ?
C23 C27 1.384(13) . ?
C9 C12 1.517(13) . ?
C9 C11 1.516(13) . ?
C9 C10 1.506(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.361(13) . ?
C22 C21 1.383(12) . ?
C21 H21 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.376(13) . ?
N4 C25 1.316(14) . ?
N4 C26 1.316(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.347(13) . ?
C4 C3 1.369(16) . ?
C25 H25 0.9500 . ?
C5 C6 1.483(11) . ?
C5 C1 1.352(14) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C6 C7 1.344(11) . ?
N1 C3 1.336(16) . ?
N1 C2 1.276(17) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C15 1.54(2) . ?
C13 C19 1.55(2) . ?
C13 C17 1.41(2) . ?
C13 C18 1.61(3) . ?
C13 C14 1.42(3) . ?
C13 C16 1.67(3) . ?
C26 H26 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7 H7 0.9500 . ?
C3 H3 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.431(17) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C2 H2 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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 Cu4 Cu4 60.25(4) 2_665 2_665 ?
Cu3 Cu4 Cu4 57.12(4) . 2_665 ?
Cu3 Cu4 Cu3 68.61(4) 2_665 . ?
S5 Cu4 Cu4 75.49(7) 2_665 2_665 ?
S5 Cu4 Cu3 118.74(7) 2_665 2_665 ?
S5 Cu4 Cu3 51.76(5) 2_665 . ?
S4 Cu4 Cu4 111.11(5) . 2_665 ?
S4 Cu4 Cu3 81.85(5) . . ?
S4 Cu4 Cu3 53.72(5) . 2_665 ?
S4 Cu4 S5 121.00(8) . 2_665 ?
N3 Cu4 Cu4 84.18(19) . 2_665 ?
N3 Cu4 Cu3 97.46(18) . 2_665 ?
N3 Cu4 Cu3 141.06(19) . . ?
N3 Cu4 S5 118.93(19) . 2_665 ?
N3 Cu4 S4 120.07(19) . . ?
Cu2 Cu1 Cu2 66.85(5) . 2_665 ?
S3 Cu1 Cu2 81.27(6) . 2_665 ?
S3 Cu1 Cu2 56.79(6) . . ?
S3 Cu1 S2 117.98(8) . 2_665 ?
S2 Cu1 Cu2 115.12(7) 2_665 . ?
S2 Cu1 Cu2 50.00(5) 2_665 2_665 ?
N2 Cu1 Cu2 98.05(18) . . ?
N2 Cu1 Cu2 132.6(2) . 2_665 ?
N2 Cu1 S3 129.3(2) . . ?
N2 Cu1 S2 112.5(2) . 2_665 ?
Cu4 Cu3 Cu4 62.63(5) 2_665 . ?
Cu4 Cu3 Cu2 115.14(5) . 2_665 ?
Cu4 Cu3 Cu2 85.82(4) 2_665 2_665 ?
S5 Cu3 Cu4 51.39(6) 2_665 . ?
S5 Cu3 Cu4 78.64(5) 2_665 2_665 ?
S5 Cu3 Cu2 163.13(7) 2_665 2_665 ?
S5 Cu3 S4 122.38(7) 2_665 2_665 ?
S4 Cu3 Cu4 111.47(6) 2_665 . ?
S4 Cu3 Cu4 51.70(5) 2_665 2_665 ?
S4 Cu3 Cu2 48.48(5) 2_665 2_665 ?
S3 Cu3 Cu4 161.36(7) . 2_665 ?
S3 Cu3 Cu4 114.59(7) . . ?
S3 Cu3 Cu2 78.95(6) . 2_665 ?
S3 Cu3 S5 114.86(8) . 2_665 ?
S3 Cu3 S4 120.93(8) . 2_665 ?
Cu1 Cu2 Cu1 69.87(5) . 2_665 ?
Cu1 Cu2 Cu3 122.28(5) . 2_665 ?
Cu1 Cu2 Cu3 80.47(4) 2_665 2_665 ?
S4 Cu2 Cu1 121.24(6) . 2_665 ?
S4 Cu2 Cu1 157.71(7) . . ?
S4 Cu2 Cu3 49.24(5) . 2_665 ?
S4 Cu2 S3 107.90(7) . . ?
S4 Cu2 S2 120.84(8) . . ?
S3 Cu2 Cu1 115.96(7) . 2_665 ?
S3 Cu2 Cu1 51.83(6) . . ?
S3 Cu2 Cu3 107.77(6) . 2_665 ?
S2 Cu2 Cu1 49.96(7) . 2_665 ?
S2 Cu2 Cu1 81.34(6) . . ?
S2 Cu2 Cu3 115.12(7) . 2_665 ?
S2 Cu2 S3 128.81(8) . . ?
Cu4 S5 Cu3 76.85(6) 2_665 2_665 ?
C20 S5 Cu4 101.1(3) . 2_665 ?
C20 S5 Cu3 110.3(3) . 2_665 ?
Cu4 S4 Cu3 74.58(6) . 2_665 ?
Cu4 S4 Cu2 120.91(9) . . ?
Cu2 S4 Cu3 82.28(7) . 2_665 ?
C9 S4 Cu4 118.2(3) . . ?
C9 S4 Cu3 106.5(3) . 2_665 ?
C9 S4 Cu2 120.3(3) . . ?
Cu1 S3 Cu3 118.95(10) . . ?
Cu1 S3 Cu2 71.37(6) . . ?
Cu3 S3 Cu2 85.47(7) . . ?
C13 S3 Cu1 116.2(3) . . ?
C13 S3 Cu3 123.7(3) . . ?
C13 S3 Cu2 102.0(3) . . ?
Cu1 S2 Cu2 80.03(7) 2_665 . ?
C8 S2 Cu1 98.1(3) . 2_665 ?
C8 S2 Cu2 110.3(3) . . ?
C7 S1 C8 89.5(4) . . ?
C21 S6 C20 90.3(4) . . ?
C20 N3 Cu4 112.7(5) . . ?
C20 N3 C22 112.4(6) . . ?
C22 N3 Cu4 133.8(5) . . ?
C8 N2 Cu1 113.3(5) . . ?
C8 N2 C6 111.2(6) . . ?
C6 N2 Cu1 134.4(5) . . ?
C24 C23 C22 121.5(7) . . ?
C24 C23 C27 116.7(8) . . ?
C27 C23 C22 121.3(7) . . ?
S6 C20 S5 120.1(5) . . ?
N3 C20 S5 126.4(6) . . ?
N3 C20 S6 113.4(5) . . ?
C12 C9 S4 110.0(6) . . ?
C11 C9 S4 108.1(6) . . ?
C11 C9 C12 110.7(9) . . ?
C10 C9 S4 106.8(7) . . ?
C10 C9 C12 110.5(10) . . ?
C10 C9 C11 110.6(9) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(9) . . ?
C25 C24 H24 120.0 . . ?
N3 C22 C23 122.7(7) . . ?
C21 C22 N3 112.0(7) . . ?
C21 C22 C23 125.4(7) . . ?
S6 C21 H21 124.1 . . ?
C22 C21 S6 111.8(6) . . ?
C22 C21 H21 124.1 . . ?
C23 C27 H27 120.8 . . ?
C26 C27 C23 118.3(9) . . ?
C26 C27 H27 120.8 . . ?
C25 N4 C26 116.3(9) . . ?
C5 C4 H4 118.9 . . ?
C5 C4 C3 122.2(11) . . ?
C3 C4 H4 118.9 . . ?
S1 C8 S2 119.1(5) . . ?
N2 C8 S2 127.2(6) . . ?
N2 C8 S1 113.7(5) . . ?
C24 C25 H25 118.1 . . ?
N4 C25 C24 123.8(9) . . ?
N4 C25 H25 118.1 . . ?
C4 C5 C6 120.4(9) . . ?
C4 C5 C1 115.4(9) . . ?
C1 C5 C6 123.9(8) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C6 C5 122.1(7) . . ?
C7 C6 N2 114.3(7) . . ?
C7 C6 C5 123.6(7) . . ?
C2 N1 C3 115.4(11) . . ?
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 . . ?
C15 C13 S3 106.7(9) . . ?
C15 C13 C19 106.4(12) . . ?
C19 C13 S3 104.0(10) . . ?
C17 C13 S3 108.1(10) . . ?
C17 C13 C15 115.8(16) . . ?
C17 C13 C19 115.0(15) . . ?
C18 C13 S3 107.6(14) . . ?
C18 C13 C16 99.3(18) . . ?
C14 C13 S3 119.1(18) . . ?
C14 C13 C18 103(2) . . ?
C14 C13 C16 112(2) . . ?
C16 C13 S3 113.8(11) . . ?
C27 C26 H26 117.8 . . ?
N4 C26 C27 124.5(11) . . ?
N4 C26 H26 117.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
S1 C7 H7 124.4 . . ?
C6 C7 S1 111.3(6) . . ?
C6 C7 H7 124.4 . . ?
C4 C3 H3 118.5 . . ?
N1 C3 C4 122.9(11) . . ?
N1 C3 H3 118.5 . . ?
C5 C1 H1 120.5 . . ?
C5 C1 C2 119.0(11) . . ?
C2 C1 H1 120.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C2 C1 124.6(13) . . ?
N1 C2 H2 117.7 . . ?
C1 C2 H2 117.7 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
Cu4 S5 C20 S6 -139.5(5) 2_665 . . . ?
Cu4 S5 C20 N3 42.1(8) 2_665 . . . ?
Cu4 S4 C9 C12 -22.7(9) . . . . ?
Cu4 S4 C9 C11 -143.7(6) . . . . ?
Cu4 S4 C9 C10 97.2(7) . . . . ?
Cu4 N3 C20 S5 9.8(10) . . . . ?
Cu4 N3 C20 S6 -168.7(4) . . . . ?
Cu4 N3 C22 C23 -14.1(12) . . . . ?
Cu4 N3 C22 C21 167.0(7) . . . . ?
Cu1 S3 C13 C15 47.3(11) . . . . ?
Cu1 S3 C13 C19 -64.9(10) . . . . ?
Cu1 S3 C13 C17 172.5(13) . . . . ?
Cu1 S3 C13 C18 -117.8(14) . . . . ?
Cu1 S3 C13 C14 -2(2) . . . . ?
Cu1 S3 C13 C16 133.2(15) . . . . ?
Cu1 S2 C8 S1 111.5(5) 2_665 . . . ?
Cu1 S2 C8 N2 -66.7(8) 2_665 . . . ?
Cu1 N2 C8 S2 10.2(10) . . . . ?
Cu1 N2 C8 S1 -168.0(4) . . . . ?
Cu1 N2 C6 C5 -15.4(13) . . . . ?
Cu1 N2 C6 C7 165.3(8) . . . . ?
Cu3 S5 C20 S6 140.5(5) 2_665 . . . ?
Cu3 S5 C20 N3 -37.9(9) 2_665 . . . ?
Cu3 S4 C9 C12 58.3(8) 2_665 . . . ?
Cu3 S4 C9 C11 -62.6(7) 2_665 . . . ?
Cu3 S4 C9 C10 178.3(7) 2_665 . . . ?
Cu3 S3 C13 C15 -120.2(10) . . . . ?
Cu3 S3 C13 C19 127.6(9) . . . . ?
Cu3 S3 C13 C17 5.0(14) . . . . ?
Cu3 S3 C13 C18 74.7(15) . . . . ?
Cu3 S3 C13 C14 -169(2) . . . . ?
Cu3 S3 C13 C16 -34.3(16) . . . . ?
Cu2 S4 C9 C12 149.0(7) . . . . ?
Cu2 S4 C9 C11 28.0(7) . . . . ?
Cu2 S4 C9 C10 -91.1(7) . . . . ?
Cu2 S3 C13 C15 -27.6(10) . . . . ?
Cu2 S3 C13 C19 -139.8(9) . . . . ?
Cu2 S3 C13 C17 97.5(13) . . . . ?
Cu2 S3 C13 C18 167.2(14) . . . . ?
Cu2 S3 C13 C14 -77(2) . . . . ?
Cu2 S3 C13 C16 58.2(15) . . . . ?
Cu2 S2 C8 S1 -166.2(4) . . . . ?
Cu2 S2 C8 N2 15.6(9) . . . . ?
N3 C22 C21 S6 -0.9(12) . . . . ?
N2 C6 C7 S1 0.7(12) . . . . ?
C23 C24 C25 N4 -2.6(15) . . . . ?
C23 C22 C21 S6 -179.8(7) . . . . ?
C23 C27 C26 N4 -0.2(17) . . . . ?
C20 S6 C21 C22 1.4(9) . . . . ?
C20 N3 C22 C23 178.7(8) . . . . ?
C20 N3 C22 C21 -0.3(11) . . . . ?
C24 C23 C22 N3 164.7(8) . . . . ?
C24 C23 C22 C21 -16.5(14) . . . . ?
C24 C23 C27 C26 -5.0(14) . . . . ?
C22 N3 C20 S5 179.8(6) . . . . ?
C22 N3 C20 S6 1.3(9) . . . . ?
C22 C23 C24 C25 178.9(8) . . . . ?
C22 C23 C27 C26 -177.5(9) . . . . ?
C21 S6 C20 S5 179.8(7) . . . . ?
C21 S6 C20 N3 -1.6(8) . . . . ?
C27 C23 C24 C25 6.3(13) . . . . ?
C27 C23 C22 N3 -23.1(13) . . . . ?
C27 C23 C22 C21 155.7(11) . . . . ?
C4 C5 C6 N2 -164.7(10) . . . . ?
C4 C5 C6 C7 14.5(16) . . . . ?
C4 C5 C1 C2 -7(2) . . . . ?
C8 S1 C7 C6 0.3(9) . . . . ?
C8 N2 C6 C5 177.6(9) . . . . ?
C8 N2 C6 C7 -1.7(12) . . . . ?
C25 N4 C26 C27 4.0(17) . . . . ?
C5 C4 C3 N1 -1(2) . . . . ?
C5 C6 C7 S1 -178.6(8) . . . . ?
C5 C1 C2 N1 3(3) . . . . ?
C6 N2 C8 S2 -179.8(7) . . . . ?
C6 N2 C8 S1 1.9(10) . . . . ?
C6 C5 C1 C2 178.3(14) . . . . ?
C26 N4 C25 C24 -2.6(16) . . . . ?
C7 S1 C8 S2 -179.7(7) . . . . ?
C7 S1 C8 N2 -1.3(8) . . . . ?
C3 C4 C5 C6 -178.6(11) . . . . ?
C3 C4 C5 C1 6.8(19) . . . . ?
C3 N1 C2 C1 3(3) . . . . ?
C1 C5 C6 N2 9.4(17) . . . . ?
C1 C5 C6 C7 -171.4(13) . . . . ?
C2 N1 C3 C4 -4(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
;
####################################################################### 
# 
# 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_hy_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2079399'
loop_
_audit_author_name
_audit_author_address
'qingguo Dong'
;Zhengzhou university
China
;
_audit_update_record             
;
2021-04-22 deposited with the CCDC.	2023-02-13 downloaded from the CCDC.
;
_audit_creation_date             2021-04-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H38 Cu7 F6 N8 O4 S10, 4(C3 H6 O)'
_chemical_formula_sum            'C56 H62 Cu7 F6 N8 O8 S10'
_chemical_formula_weight         1854.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.63270(10)
_cell_length_b                   19.2788(3)
_cell_length_c                   18.8668(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.1760(10)
_cell_angle_gamma                90
_cell_volume                     3502.96(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6253
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      73.0850
_cell_measurement_theta_min      4.5900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.702
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1870
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20888
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.039
_diffrn_reflns_theta_min         3.278
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     30.00  56.00   0.50    0.50    --    0.00  82.00-180.00   52
  2  ω     18.00  89.00   0.50    0.50    --    0.00  57.00 -30.00  142
  3  ω     19.00  87.00   0.50    0.50    --    0.00  38.00 -90.00  136
  4  ω    148.00 175.00   0.50    4.00    --   95.20  30.00 120.00   54
  5  ω     86.00 185.00   0.50    4.00    --   95.20  45.00 150.00  198
  6  ω      6.00  74.00   0.50    4.00    --   95.20 -61.00-120.00  136
  7  ω      7.00 124.00   0.50    4.00    --   95.20 -82.00-120.00  234
  8  ω     23.00  69.00   0.50    4.00    --   95.20 -30.00   0.00   92
  9  ω     90.00 115.00   0.50    4.00    --   95.20 -30.00   0.00   50
 10  ω     80.00 118.00   0.50    4.00    --   95.20 -61.00-120.00   76
 11  ω     10.00  36.00   0.50    4.00    --   95.20 -30.00 -90.00   52
 12  ω     74.00 100.00   0.50    4.00    --   95.20 -30.00 -90.00   52
 13  ω    140.00 177.00   0.50    4.00    --   95.20  30.00-180.00   74
 14  ω     76.00 131.00   0.50    4.00    --   95.20  45.00-180.00  110
 15  ω     87.00 145.00   0.50    4.00    --   95.20  30.00 120.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5297
_reflns_number_total             6930
_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 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.451
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6930
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0645
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1138P)²+4.4999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.1904
_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-C22
 1.39 with sigma of 0.02
 O1-C21
 1.43 with sigma of 0.01
 O2-C21
 1.43 with sigma of 0.01
 Cu4-O1
 2.2 with sigma of 0.1
 C22-C21
 1.5 with sigma of 0.01
 F4-C22
 1.39 with sigma of 0.01
 F4-C22 = C22-F1
 1.39 with sigma of 0.02
 F7-C22 = C22-F5
 1.39 with sigma of 0.02
 F11-C22
 1.39 with sigma of 0.01
 F11-C21
 2 with sigma of 0.01
 F7-C22 = C22-F1
 1.39 with sigma of 0.02
 F4-F1
 1.39 with sigma of 0.04
 F7-F5
 1.39 with sigma of 0.04
 F7-F1
 1.39 with sigma of 0.04
3. Rigid bond restraints
 O1, O2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F19, F11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
F7 \\sim F1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
F1 \\sim F4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(C34) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C34) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O1) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C22)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F5) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(F11) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F4) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(F7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C21) = Uanis(C22)
Uanis(C15) = Uanis(C22) = Uanis(C21)
5. Others
 Fixed Sof: F1(0.5) F4(0.5) F5(0.5) F19(0.5) F7(0.5) F11(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C2(H2), C7(H7), C13(H13), C15(H15), C10(H10), C8(H8), C9(H9),
 C12(H12)
6.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C29(H29A,H29B,H29C), C20(H20A,H20B,
 H20C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu4 Cu 0.500000 0.500000 0.500000 0.0421(3) Uani 1 2 d DS . P . .
Cu3 Cu 0.54190(8) 0.47631(4) 0.87889(4) 0.0412(2) Uani 1 1 d . . . . .
Cu1 Cu 0.43029(8) 0.12112(4) 0.48971(4) 0.0415(2) Uani 1 1 d . . . . .
Cu2 Cu 0.34908(9) -0.01040(4) 0.49038(4) 0.0426(2) Uani 1 1 d . . . . .
S1 S 0.30932(14) 0.01478(7) 0.37329(7) 0.0400(3) Uani 1 1 d . . . . .
S4 S 0.66455(14) 0.37095(7) 0.99678(6) 0.0401(3) Uani 1 1 d . . . . .
S5 S 0.65836(14) 0.56935(7) 0.91561(7) 0.0424(3) Uani 1 1 d . . . . .
S2 S 0.15316(17) 0.12980(8) 0.30042(8) 0.0532(4) Uani 1 1 d . . . . .
S3 S 0.82075(17) 0.29401(9) 0.88517(7) 0.0541(4) Uani 1 1 d . . . . .
N4 N 0.6489(4) 0.3902(2) 0.8536(2) 0.0385(9) Uani 1 1 d . . . . .
N2 N 0.4197(5) 0.4075(2) 0.4686(2) 0.0423(10) Uani 1 1 d . . . . .
N3 N 0.5695(5) 0.4562(2) 0.5932(2) 0.0411(10) Uani 1 1 d . . . . .
N1 N 0.3175(5) 0.1530(2) 0.4051(2) 0.0397(9) Uani 1 1 d . . . . .
C14 C 0.7033(6) 0.3678(3) 0.7908(3) 0.0417(12) Uani 1 1 d . . . . .
C11 C 0.6572(6) 0.3987(3) 0.7229(3) 0.0424(12) Uani 1 1 d . . . . .
C6 C 0.4994(6) 0.3508(3) 0.4653(3) 0.0496(13) Uani 1 1 d . . . . .
H6 H 0.593540 0.354208 0.480858 0.059 Uiso 1 1 calc R U . . .
C4 C 0.3161(6) 0.2818(3) 0.4162(3) 0.0440(12) Uani 1 1 d . . . . .
C5 C 0.4523(6) 0.2877(3) 0.4405(3) 0.0486(13) Uani 1 1 d . . . . .
H5 H 0.512396 0.248660 0.440135 0.058 Uiso 1 1 calc R U . . .
C3 C 0.2652(6) 0.2166(3) 0.3842(3) 0.0429(12) Uani 1 1 d . . . . .
O3 O 0.0155(6) 0.2833(4) 0.6750(3) 0.0877(18) Uani 1 1 d . . . . .
C1 C 0.2672(6) 0.1025(3) 0.3654(3) 0.0407(11) Uani 1 1 d . . . . .
C16 C 0.7028(6) 0.3558(3) 0.9083(3) 0.0418(12) Uani 1 1 d . . . . .
C2 C 0.1745(7) 0.2134(3) 0.3287(3) 0.0536(15) Uani 1 1 d . . . . .
H2 H 0.128767 0.252379 0.308132 0.064 Uiso 1 1 calc R U . . .
C7 C 0.2889(7) 0.4007(3) 0.4461(3) 0.0534(14) Uani 1 1 d . . . . .
H7 H 0.229815 0.440078 0.448650 0.064 Uiso 1 1 calc R U . . .
C13 C 0.4853(7) 0.4527(4) 0.6480(3) 0.0562(16) Uani 1 1 d . . . . .
H13 H 0.393264 0.469744 0.642189 0.067 Uiso 1 1 calc R U . . .
C18 C 0.8479(7) 0.5753(4) 0.8960(4) 0.0558(15) Uani 1 1 d . . . . .
C15 C 0.7977(9) 0.3165(5) 0.7985(4) 0.0810(14) Uani 1 1 d . . . . .
H15 H 0.845212 0.295556 0.760419 0.097 Uiso 1 1 calc R U . . .
C10 C 0.7450(7) 0.4030(4) 0.6662(3) 0.0615(18) Uani 1 1 d . . . . .
H10 H 0.838132 0.387105 0.670895 0.074 Uiso 1 1 calc R U . . .
C8 C 0.2344(7) 0.3404(3) 0.4196(3) 0.0538(15) Uani 1 1 d . . . . .
H8 H 0.140280 0.338766 0.403554 0.065 Uiso 1 1 calc R U . . .
C9 C 0.6974(7) 0.4304(4) 0.6027(3) 0.0629(18) Uani 1 1 d . . . . .
H9 H 0.758487 0.430980 0.563795 0.075 Uiso 1 1 calc R U . . .
C12 C 0.5253(7) 0.4253(4) 0.7133(3) 0.0569(16) Uani 1 1 d . . . . .
H12 H 0.462041 0.424901 0.751233 0.068 Uiso 1 1 calc R U . . .
C19 C 0.9193(8) 0.6167(6) 0.9558(5) 0.086(3) Uani 1 1 d . . . . .
H19A H 0.868632 0.660117 0.963275 0.129 Uiso 1 1 calc R U . . .
H19B H 1.015002 0.627284 0.942743 0.129 Uiso 1 1 calc R U . . .
H19C H 0.919984 0.589326 0.999523 0.129 Uiso 1 1 calc R U . . .
C30 C 0.0665(9) 0.2960(5) 0.6193(4) 0.078(2) Uani 1 1 d . . . . .
C17 C 0.9085(9) 0.5044(5) 0.8892(8) 0.104(4) Uani 1 1 d . . . . .
H17A H 0.894894 0.478561 0.933190 0.156 Uiso 1 1 calc R U . . .
H17B H 1.008009 0.508162 0.880098 0.156 Uiso 1 1 calc R U . . .
H17C H 0.862294 0.480001 0.849687 0.156 Uiso 1 1 calc R U . . .
C29 C -0.0212(13) 0.2985(7) 0.5534(5) 0.117(4) Uani 1 1 d . . . . .
H29A H -0.116932 0.286099 0.564542 0.176 Uiso 1 1 calc R U . . .
H29B H 0.014923 0.265609 0.518739 0.176 Uiso 1 1 calc R U . . .
H29C H -0.019140 0.345478 0.533607 0.176 Uiso 1 1 calc R U . . .
C20 C 0.8580(9) 0.6136(6) 0.8271(5) 0.099(3) Uani 1 1 d . . . . .
H20A H 0.800819 0.590134 0.790790 0.148 Uiso 1 1 calc R U . . .
H20B H 0.954932 0.614326 0.812285 0.148 Uiso 1 1 calc R U . . .
H20C H 0.824873 0.661213 0.833101 0.148 Uiso 1 1 calc R U . . .
O4 O 0.4590(12) 0.2423(7) 0.7509(7) 0.176(5) Uani 1 1 d . . . . .
C31 C 0.2195(11) 0.3089(7) 0.6125(6) 0.113(4) Uani 1 1 d . . . . .
H31A H 0.263041 0.311823 0.659830 0.169 Uiso 1 1 calc R U . . .
H31B H 0.233990 0.352531 0.587105 0.169 Uiso 1 1 calc R U . . .
H31C H 0.261379 0.270665 0.586155 0.169 Uiso 1 1 calc R U . . .
C32 C 0.5345(14) 0.1956(8) 0.7310(7) 0.115(4) Uani 1 1 d . U . . .
C33 C 0.5363(19) 0.1278(9) 0.7686(8) 0.163(6) Uani 1 1 d . U . . .
H33A H 0.620288 0.124531 0.798627 0.245 Uiso 1 1 calc R U . . .
H33B H 0.535595 0.090051 0.733830 0.245 Uiso 1 1 calc R U . . .
H33C H 0.454139 0.124145 0.798186 0.245 Uiso 1 1 calc R U . . .
C34 C 0.6208(18) 0.2016(10) 0.6723(9) 0.189(7) Uani 1 1 d . U . . .
H34A H 0.590338 0.240859 0.642928 0.283 Uiso 1 1 calc R U . . .
H34B H 0.615631 0.158822 0.644213 0.283 Uiso 1 1 calc R U . . .
H34C H 0.716848 0.209124 0.688673 0.283 Uiso 1 1 calc R U . . .
O1 O 0.2791(5) 0.5255(3) 0.5550(2) 0.0585(11) Uani 1 1 d D U . . .
C21 C 0.1647(8) 0.5519(4) 0.5756(4) 0.0810(14) Uani 1 1 d D U . . .
F1 F 0.173(2) 0.5396(12) 0.6982(9) 0.138(6) Uani 0.5 1 d D U P A 2
C22 C 0.0904(8) 0.5346(5) 0.6389(4) 0.0810(14) Uani 1 1 d D U . . .
O2 O 0.1494(13) 0.6228(5) 0.5659(8) 0.189(5) Uani 1 1 d D U . . .
F4 F 0.086(2) 0.6047(7) 0.6597(10) 0.178(6) Uani 0.5 1 d D U P A 1
F5 F 0.086(2) 0.4608(8) 0.6342(13) 0.172(7) Uani 0.5 1 d D U P A 2
F19 F -0.0249(7) 0.5473(5) 0.6514(5) 0.071(2) Uani 0.5 1 d . . P A 2
F7 F 0.1682(17) 0.5042(10) 0.6892(8) 0.111(5) Uani 0.5 1 d D U P A 1
F11 F -0.007(2) 0.4992(17) 0.5967(11) 0.283(14) Uani 0.5 1 d D U P A 1


_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
Cu4 N2 2.027(4) . ?
Cu4 N2 2.027(4) 3_666 ?
Cu4 N3 2.051(4) 3_666 ?
Cu4 N3 2.051(4) . ?
Cu4 O1 2.437(4) . ?
Cu4 O1 2.437(4) 3_666 ?
Cu3 Cu1 3.0245(11) 4_566 ?
Cu3 Cu2 2.6731(11) 2_656 ?
Cu3 Cu2 2.9097(11) 4_566 ?
Cu3 S1 2.2472(16) 4_566 ?
Cu3 S5 2.2189(16) . ?
Cu3 N4 2.018(4) . ?
Cu1 Cu2 2.6537(11) . ?
Cu1 Cu2 3.0301(12) 3_656 ?
Cu1 S4 2.2630(15) 4_565 ?
Cu1 S5 2.2314(15) 2_646 ?
Cu1 N1 2.008(4) . ?
Cu2 Cu2 2.9501(16) 3_656 ?
Cu2 S1 2.2865(15) . ?
Cu2 S4 2.3042(16) 2_646 ?
Cu2 S5 2.3494(15) 2_646 ?
S1 C1 1.744(6) . ?
S4 C16 1.742(6) . ?
S5 C18 1.874(7) . ?
S2 C1 1.713(5) . ?
S2 C2 1.709(6) . ?
S3 C16 1.709(6) . ?
S3 C15 1.701(8) . ?
N4 C14 1.375(7) . ?
N4 C16 1.323(6) . ?
N2 C6 1.339(8) . ?
N2 C7 1.328(8) . ?
N3 C13 1.329(8) . ?
N3 C9 1.337(8) . ?
N1 C3 1.381(7) . ?
N1 C1 1.315(7) . ?
C14 C11 1.472(7) . ?
C14 C15 1.350(10) . ?
C11 C10 1.380(8) . ?
C11 C12 1.379(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.376(8) . ?
C4 C5 1.385(8) . ?
C4 C3 1.474(8) . ?
C4 C8 1.378(8) . ?
C5 H5 0.9500 . ?
C3 C2 1.351(8) . ?
O3 C30 1.194(10) . ?
C2 H2 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.368(9) . ?
C13 H13 0.9500 . ?
C13 C12 1.387(8) . ?
C18 C19 1.534(11) . ?
C18 C17 1.492(11) . ?
C18 C20 1.500(11) . ?
C15 H15 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.379(8) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C12 H12 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C30 C29 1.490(13) . ?
C30 C31 1.503(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O4 C32 1.222(15) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.49(2) . ?
C32 C34 1.404(18) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O1 C21 1.282(7) . ?
C21 C22 1.444(8) . ?
C21 O2 1.386(8) . ?
F1 C22 1.364(11) . ?
C22 F4 1.407(9) . ?
C22 F5 1.427(15) . ?
C22 F19 1.166(10) . ?
C22 F7 1.332(11) . ?
C22 F11 1.396(10) . ?

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
N2 Cu4 N2 180.0 . 3_666 ?
N2 Cu4 N3 89.77(17) 3_666 . ?
N2 Cu4 N3 90.23(17) 3_666 3_666 ?
N2 Cu4 N3 90.24(17) . . ?
N2 Cu4 N3 89.77(17) . 3_666 ?
N2 Cu4 O1 91.67(18) 3_666 . ?
N2 Cu4 O1 88.33(18) 3_666 3_666 ?
N2 Cu4 O1 91.67(18) . 3_666 ?
N2 Cu4 O1 88.33(18) . . ?
N3 Cu4 N3 180.0 . 3_666 ?
N3 Cu4 O1 90.55(16) 3_666 . ?
N3 Cu4 O1 89.45(16) . . ?
N3 Cu4 O1 89.45(16) 3_666 3_666 ?
N3 Cu4 O1 90.55(16) . 3_666 ?
O1 Cu4 O1 180.0 . 3_666 ?
Cu2 Cu3 Cu1 63.91(3) 2_656 4_566 ?
Cu2 Cu3 Cu1 53.08(3) 4_566 4_566 ?
Cu2 Cu3 Cu2 63.63(3) 2_656 4_566 ?
S1 Cu3 Cu1 73.25(4) 4_566 4_566 ?
S1 Cu3 Cu2 114.11(5) 4_566 2_656 ?
S1 Cu3 Cu2 50.67(4) 4_566 4_566 ?
S5 Cu3 Cu1 118.08(5) . 4_566 ?
S5 Cu3 Cu2 56.49(4) . 2_656 ?
S5 Cu3 Cu2 85.29(5) . 4_566 ?
S5 Cu3 S1 116.75(6) . 4_566 ?
N4 Cu3 Cu1 80.97(13) . 4_566 ?
N4 Cu3 Cu2 133.95(13) . 4_566 ?
N4 Cu3 Cu2 95.99(12) . 2_656 ?
N4 Cu3 S1 124.44(14) . 4_566 ?
N4 Cu3 S5 118.81(14) . . ?
Cu3 Cu1 Cu2 52.40(2) 4_565 3_656 ?
Cu2 Cu1 Cu3 61.24(3) . 4_565 ?
Cu2 Cu1 Cu2 62.12(3) . 3_656 ?
S4 Cu1 Cu3 73.42(4) 4_565 4_565 ?
S4 Cu1 Cu2 110.97(5) 4_565 . ?
S4 Cu1 Cu2 49.02(4) 4_565 3_656 ?
S5 Cu1 Cu3 115.02(5) 2_646 4_565 ?
S5 Cu1 Cu2 56.70(4) 2_646 . ?
S5 Cu1 Cu2 82.22(5) 2_646 3_656 ?
S5 Cu1 S4 112.37(6) 2_646 4_565 ?
N1 Cu1 Cu3 80.49(13) . 4_565 ?
N1 Cu1 Cu2 132.89(14) . 3_656 ?
N1 Cu1 Cu2 98.13(13) . . ?
N1 Cu1 S4 123.28(14) . 4_565 ?
N1 Cu1 S5 124.28(14) . 2_646 ?
Cu3 Cu2 Cu3 116.37(3) 2_646 4_565 ?
Cu3 Cu2 Cu1 78.01(3) 4_565 3_656 ?
Cu3 Cu2 Cu1 63.70(3) 2_646 3_656 ?
Cu3 Cu2 Cu2 54.28(3) 4_565 3_656 ?
Cu3 Cu2 Cu2 62.09(3) 2_646 3_656 ?
Cu1 Cu2 Cu3 65.68(3) . 4_565 ?
Cu1 Cu2 Cu3 89.18(3) . 2_646 ?
Cu1 Cu2 Cu1 117.88(3) . 3_656 ?
Cu1 Cu2 Cu2 65.22(3) . 3_656 ?
Cu2 Cu2 Cu1 52.66(3) 3_656 3_656 ?
S1 Cu2 Cu3 49.48(4) . 4_565 ?
S1 Cu2 Cu3 165.16(5) . 2_646 ?
S1 Cu2 Cu1 111.87(5) . 3_656 ?
S1 Cu2 Cu1 80.56(4) . . ?
S1 Cu2 Cu2 103.60(5) . 3_656 ?
S1 Cu2 S4 107.67(5) . 2_646 ?
S1 Cu2 S5 125.68(6) . 2_646 ?
S4 Cu2 Cu3 109.80(5) 2_646 4_565 ?
S4 Cu2 Cu3 80.22(4) 2_646 2_646 ?
S4 Cu2 Cu1 47.86(4) 2_646 3_656 ?
S4 Cu2 Cu1 165.13(5) 2_646 . ?
S4 Cu2 Cu2 100.38(5) 2_646 3_656 ?
S4 Cu2 S5 124.59(6) 2_646 2_646 ?
S5 Cu2 Cu3 115.32(5) 2_646 4_565 ?
S5 Cu2 Cu3 51.95(4) 2_646 2_646 ?
S5 Cu2 Cu1 52.55(4) 2_646 . ?
S5 Cu2 Cu1 113.55(5) 2_646 3_656 ?
S5 Cu2 Cu2 82.15(5) 2_646 3_656 ?
Cu3 S1 Cu2 79.85(5) 4_565 . ?
C1 S1 Cu3 99.19(18) . 4_565 ?
C1 S1 Cu2 108.78(18) . . ?
Cu1 S4 Cu2 83.12(5) 4_566 2_656 ?
C16 S4 Cu1 100.66(19) . 4_566 ?
C16 S4 Cu2 106.29(19) . 2_656 ?
Cu3 S5 Cu1 114.34(7) . 2_656 ?
Cu3 S5 Cu2 71.56(5) . 2_656 ?
Cu1 S5 Cu2 70.75(5) 2_656 2_656 ?
C18 S5 Cu3 118.4(2) . . ?
C18 S5 Cu1 121.4(2) . 2_656 ?
C18 S5 Cu2 103.5(2) . 2_656 ?
C2 S2 C1 89.7(3) . . ?
C15 S3 C16 89.6(3) . . ?
C14 N4 Cu3 131.9(4) . . ?
C16 N4 Cu3 114.9(4) . . ?
C16 N4 C14 111.4(4) . . ?
C6 N2 Cu4 121.1(4) . . ?
C7 N2 Cu4 122.3(4) . . ?
C7 N2 C6 116.5(5) . . ?
C13 N3 Cu4 119.6(4) . . ?
C13 N3 C9 116.9(5) . . ?
C9 N3 Cu4 123.5(4) . . ?
C3 N1 Cu1 133.4(4) . . ?
C1 N1 Cu1 114.4(4) . . ?
C1 N1 C3 111.5(4) . . ?
N4 C14 C11 120.7(5) . . ?
C15 C14 N4 113.8(5) . . ?
C15 C14 C11 125.5(6) . . ?
C10 C11 C14 121.3(5) . . ?
C12 C11 C14 121.7(5) . . ?
C12 C11 C10 117.0(5) . . ?
N2 C6 H6 118.2 . . ?
N2 C6 C5 123.5(5) . . ?
C5 C6 H6 118.2 . . ?
C5 C4 C3 120.7(5) . . ?
C8 C4 C5 117.1(5) . . ?
C8 C4 C3 122.1(5) . . ?
C6 C5 C4 119.2(5) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
N1 C3 C4 121.6(5) . . ?
C2 C3 N1 114.0(5) . . ?
C2 C3 C4 124.1(5) . . ?
S2 C1 S1 120.2(3) . . ?
N1 C1 S1 126.0(4) . . ?
N1 C1 S2 113.8(4) . . ?
S3 C16 S4 121.1(3) . . ?
N4 C16 S4 125.2(4) . . ?
N4 C16 S3 113.7(4) . . ?
S2 C2 H2 124.5 . . ?
C3 C2 S2 110.9(5) . . ?
C3 C2 H2 124.5 . . ?
N2 C7 H7 118.1 . . ?
N2 C7 C8 123.7(6) . . ?
C8 C7 H7 118.1 . . ?
N3 C13 H13 118.4 . . ?
N3 C13 C12 123.2(6) . . ?
C12 C13 H13 118.4 . . ?
C19 C18 S5 108.1(5) . . ?
C17 C18 S5 110.2(5) . . ?
C17 C18 C19 111.7(8) . . ?
C17 C18 C20 110.1(8) . . ?
C20 C18 S5 106.4(5) . . ?
C20 C18 C19 110.2(7) . . ?
S3 C15 H15 124.3 . . ?
C14 C15 S3 111.4(6) . . ?
C14 C15 H15 124.3 . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.9(6) . . ?
C9 C10 H10 120.1 . . ?
C4 C8 H8 120.1 . . ?
C7 C8 C4 119.9(6) . . ?
C7 C8 H8 120.1 . . ?
N3 C9 C10 123.2(6) . . ?
N3 C9 H9 118.4 . . ?
C10 C9 H9 118.4 . . ?
C11 C12 C13 119.8(6) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C30 C29 120.3(9) . . ?
O3 C30 C31 122.1(8) . . ?
C29 C30 C31 117.6(9) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O4 C32 C33 120.2(14) . . ?
O4 C32 C34 123.3(17) . . ?
C34 C32 C33 116.6(15) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C21 O1 Cu4 166.7(5) . . ?
O1 C21 C22 127.0(7) . . ?
O1 C21 O2 116.2(8) . . ?
O2 C21 C22 106.5(8) . . ?
F1 C22 C21 111.7(14) . . ?
F1 C22 F5 97.9(14) . . ?
F4 C22 C21 91.6(11) . . ?
F5 C22 C21 101.1(10) . . ?
F19 C22 C21 127.5(7) . . ?
F19 C22 F1 111.4(13) . . ?
F19 C22 F5 101.3(11) . . ?
F7 C22 C21 114.2(10) . . ?
F7 C22 F4 104.2(13) . . ?
F7 C22 F11 123.5(18) . . ?
F11 C22 C21 88.8(7) . . ?
F11 C22 F4 127.1(18) . . ?

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
Cu4 N2 C6 C5 -176.1(5) . . . . ?
Cu4 N2 C7 C8 174.9(5) . . . . ?
Cu4 N3 C13 C12 -178.5(6) . . . . ?
Cu4 N3 C9 C10 177.9(6) . . . . ?
Cu4 O1 C21 C22 -158.9(16) . . . . ?
Cu4 O1 C21 O2 -19(3) . . . . ?
Cu3 S1 C1 S2 130.5(3) 4_565 . . . ?
Cu3 S1 C1 N1 -48.2(5) 4_565 . . . ?
Cu3 S5 C18 C19 -149.4(5) . . . . ?
Cu3 S5 C18 C17 -27.0(8) . . . . ?
Cu3 S5 C18 C20 92.3(6) . . . . ?
Cu3 N4 C14 C11 -16.6(8) . . . . ?
Cu3 N4 C14 C15 164.0(6) . . . . ?
Cu3 N4 C16 S4 11.1(6) . . . . ?
Cu3 N4 C16 S3 -167.5(3) . . . . ?
Cu1 S4 C16 S3 -135.8(3) 4_566 . . . ?
Cu1 S4 C16 N4 45.7(5) 4_566 . . . ?
Cu1 S5 C18 C19 2.3(6) 2_656 . . . ?
Cu1 S5 C18 C17 124.7(7) 2_656 . . . ?
Cu1 S5 C18 C20 -116.1(6) 2_656 . . . ?
Cu1 N1 C3 C4 15.9(8) . . . . ?
Cu1 N1 C3 C2 -169.6(4) . . . . ?
Cu1 N1 C1 S1 -9.3(6) . . . . ?
Cu1 N1 C1 S2 171.9(3) . . . . ?
Cu2 S1 C1 S2 -147.2(3) . . . . ?
Cu2 S1 C1 N1 34.1(5) . . . . ?
Cu2 S4 C16 S3 138.3(3) 2_656 . . . ?
Cu2 S4 C16 N4 -40.2(5) 2_656 . . . ?
Cu2 S5 C18 C19 -73.2(6) 2_656 . . . ?
Cu2 S5 C18 C17 49.2(7) 2_656 . . . ?
Cu2 S5 C18 C20 168.4(6) 2_656 . . . ?
N4 C14 C11 C10 149.7(6) . . . . ?
N4 C14 C11 C12 -29.5(9) . . . . ?
N4 C14 C15 S3 0.4(9) . . . . ?
N2 C6 C5 C4 1.3(10) . . . . ?
N2 C7 C8 C4 1.1(10) . . . . ?
N3 C13 C12 C11 -1.5(11) . . . . ?
N1 C3 C2 S2 -0.5(7) . . . . ?
C14 N4 C16 S4 177.9(4) . . . . ?
C14 N4 C16 S3 -0.7(6) . . . . ?
C14 C11 C10 C9 178.1(7) . . . . ?
C14 C11 C12 C13 -178.7(6) . . . . ?
C11 C14 C15 S3 -179.0(5) . . . . ?
C11 C10 C9 N3 2.7(13) . . . . ?
C6 N2 C7 C8 -1.0(9) . . . . ?
C4 C3 C2 S2 173.8(5) . . . . ?
C5 C4 C3 N1 31.1(8) . . . . ?
C5 C4 C3 C2 -142.8(6) . . . . ?
C5 C4 C8 C7 0.1(9) . . . . ?
C3 N1 C1 S1 178.7(4) . . . . ?
C3 N1 C1 S2 -0.1(6) . . . . ?
C3 C4 C5 C6 175.2(6) . . . . ?
C3 C4 C8 C7 -176.3(6) . . . . ?
C1 S2 C2 C3 0.4(5) . . . . ?
C1 N1 C3 C4 -174.1(5) . . . . ?
C1 N1 C3 C2 0.4(7) . . . . ?
C16 S3 C15 C14 -0.7(7) . . . . ?
C16 N4 C14 C11 179.6(5) . . . . ?
C16 N4 C14 C15 0.2(8) . . . . ?
C2 S2 C1 S1 -179.1(4) . . . . ?
C2 S2 C1 N1 -0.2(5) . . . . ?
C7 N2 C6 C5 -0.2(9) . . . . ?
C13 N3 C9 C10 -2.0(11) . . . . ?
C15 S3 C16 S4 -177.9(5) . . . . ?
C15 S3 C16 N4 0.8(5) . . . . ?
C15 C14 C11 C10 -30.9(11) . . . . ?
C15 C14 C11 C12 149.9(8) . . . . ?
C10 C11 C12 C13 2.0(10) . . . . ?
C8 C4 C5 C6 -1.2(9) . . . . ?
C8 C4 C3 N1 -152.7(6) . . . . ?
C8 C4 C3 C2 33.4(9) . . . . ?
C9 N3 C13 C12 1.4(10) . . . . ?
C12 C11 C10 C9 -2.6(11) . . . . ?
O1 C21 C22 F1 53.7(16) . . . . ?
O1 C21 C22 F4 127.1(12) . . . . ?
O1 C21 C22 F5 -49.6(15) . . . . ?
O1 C21 C22 F19 -163.2(11) . . . . ?
O1 C21 C22 F7 20.8(17) . . . . ?
O1 C21 C22 F11 -105.8(18) . . . . ?
O2 C21 C22 F1 -89.5(14) . . . . ?
O2 C21 C22 F4 -16.0(12) . . . . ?
O2 C21 C22 F5 167.3(13) . . . . ?
O2 C21 C22 F19 53.6(15) . . . . ?
O2 C21 C22 F7 -122.4(14) . . . . ?
O2 C21 C22 F11 111.1(18) . . . . ?

_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
;
