# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_Cu6-dpb
_database_code_depnum_ccdc_archive 'CCDC 2400572'
loop_
_audit_author_name
_audit_author_address
'Jin Sakai'
;Tokyo University of Sciene
Japan
;
_audit_update_record             
;
2024-11-05 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_audit_creation_date             2024-10-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C59 H66 Cu6 F6 N5 O3 S4, C H2 Cl2, 1[CF3COO], 2[C4H9NO]'
_chemical_formula_sum            'C70 H86 Cl2 Cu6 F9 N7 O7 S4'
_chemical_formula_weight         1888.83
_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'
Cl Cl 0.3639 0.7018 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   36.1356(2)
_cell_length_b                   16.4719(2)
_cell_length_c                   28.0985(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16724.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14051
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.2450
_cell_measurement_theta_min      1.9850
_shelx_estimated_absorpt_T_max   0.600
_shelx_estimated_absorpt_T_min   0.600
_exptl_absorpt_coefficient_mu    3.796
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.107a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_colour_primary    Yellow
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7712
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            51292
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.217
_diffrn_reflns_theta_min         3.342
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_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   -144.00-103.00   0.50    3.37    --  -54.83-107.00 152.00   82
  2  ω   -142.00 -82.00   0.50    3.37    --  -54.83-112.00-111.00  120
  3  ω    -25.00  28.00   0.50    3.37    --  -54.83  23.00 144.00  106
  4  ω     16.00  72.00   0.50    3.37    --   54.83-112.00-111.00  112
  5  ω   -154.00-120.00   0.50    3.37    -- -104.00 -23.00 -20.00   68
  6  ω   -149.00-110.00   0.50    3.37    -- -104.00-112.00-111.00   78
  7  ω     23.00  96.00   0.50    3.37    --  109.67-112.00-111.00  146
  8  ω     20.00 106.00   0.50    3.37    --  109.67-107.00 152.00  172
  9  ω     -8.00  45.00   0.50    0.84    --    0.00 -99.00   0.00  106
 10  ω    -93.00 -40.00   0.50    0.84    --    0.00 178.00 -60.00  106
 11  ω    -23.00   9.00   0.50    3.37    --  -54.83  15.00-150.00   64
 12  ω     -5.00  21.00   0.50    3.37    --  -54.83  15.00 -90.00   52
 13  ω    -48.00 -22.00   0.50    3.37    -- -104.00  50.00   0.00   52
 14  ω     25.00  55.00   0.50    3.37    --  109.67 -50.00  30.00   60
 15  ω     21.00  47.00   0.50    3.37    --  109.67 -37.00 120.00   52
 16  ω     25.00  71.00   0.50    3.37    --  109.67 -63.00 150.00   92
 17  ω     25.00  50.00   0.50    3.37    --  109.67 -50.00-150.00   50
 18  ω     20.00  48.00   0.50    3.37    --  109.67 -37.00  60.00   56
 19  ω     20.00  46.00   0.50    3.37    --  109.67 -37.00   0.00   52
 20  ω     22.00  48.00   0.50    3.37    --  109.67 -37.00 -30.00   52
 21  ω     20.00  45.00   0.50    3.37    --  109.67 -37.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_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                12404
_reflns_number_total             16378
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.107a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.107a 64-bit (release 07-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.107a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.483
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.147
_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     771
_refine_ls_number_reflns         16378
_refine_ls_number_restraints     964
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.1032
_refine_ls_restrained_S_all      1.083
_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)+(0.1822P)²+79.5385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3038
_refine_ls_wR_factor_ref         0.3217
_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
 N5-C2_$1 = C65-C2 = C65_$1-C29 = C65-C29 = C65-C2 = N5-C2
 1.39 with sigma of 0.01
 C2_$1-C29
 2.39 with sigma of 0.01
 C65-C65_$1
 2.39 with sigma of 0.01
 C29-C2
 2.39 with sigma of 0.01
 C2-C2_$1
 2.39 with sigma of 0.01
 C65-N5
 2.39 with sigma of 0.01
 N5-C65_$1
 2.39 with sigma of 0.01
 C67-C7 = C17-C67 = C17-C27 = C17_$1-C27 = C17-C67 = C67_$1-C7
 1.39 with sigma of 0.01
 C7-C17
 2.39 with sigma of 0.01
 C67-C27
 2.39 with sigma of 0.01
 C17-C17_$1
 2.39 with sigma of 0.01
 C27-C67_$1
 2.39 with sigma of 0.01
 C17_$1-C7
 2.39 with sigma of 0.01
 C67_$1-C67
 2.39 with sigma of 0.01
 Cu7-O5
 2.4 with sigma of 0.02
 F2-C35 = F3-C35
 1.34 with sigma of 0.02
 F5-C35
 1.33 with sigma of 0.02
 O3-C69
 1.25 with sigma of 0.02
 O2-C69
 1.24 with sigma of 0.02
 C69-C35
 1.55 with sigma of 0.02
 C7-C29
 1.53 with sigma of 0.01
 F2-F5 = F5-F3
 2.16 with sigma of 0.04
 F2-F3
 2.15 with sigma of 0.04
 F2-C69
 2.37 with sigma of 0.04
 F5-C69
 2.42 with sigma of 0.04
 F3-C69
 2.39 with sigma of 0.04
 O3-O2
 2.25 with sigma of 0.04
 O3-C35
 2.38 with sigma of 0.04
 O2-C35
 2.35 with sigma of 0.04
 C35-F2 \\sim C35-F5 \\sim C35-F3
 with sigma of 0.02
 C69-F2 \\sim C69-F5 \\sim C69-F3
 with sigma of 0.04
 F2-F5 \\sim F5-F3 \\sim F3-F2
 with sigma of 0.04
 C69-O2 \\sim C69-O3
 with sigma of 0.02
3. Restrained planarity
 N5, C2, C2_$1, C29, C65_$1, C65
 with sigma of 0.1
 C7, C17, C17_$1, C27, C67_$1, C67
 with sigma of 0.1
 O2, O3, C35, C69
 with sigma of 0.1
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
F2 \\sim F3 \\sim F5 \\sim O2 \\sim O3 \\sim C35 \\sim C69: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C27) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C2) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 F2, F3, F5, O2, O3, C35, C69
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: H5A(0.5) H5B(0.5) H5C(0.5) H11A(0.5) H11B(0.5) H11C(0.5) H33A(0.5)
 H33B(0.5) H33C(0.5) H58A(0.5) H58B(0.5) H58C(0.5)
8.a Riding coordinates:
 C63(H63A,H63B,H63C)
8.b Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B)
8.c Me refined with riding coordinates:
 C33(H33A,H33B,H33C), C58(H58A,H58B,H58C)
8.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C8(H8), C10(H10), C32(H32), C34(H34), C38(H38), C40(H40),
 C12(H12), C14(H14), C18(H18), C20(H20), C22(H22), C24(H24), C28(H28), C30(H30),
  C2(H2), C13(H13), C17(H17), C25(H25), C44(H44), C46(H46), C50(H50), C52(H52),
 C47(H47), C51(H51), C65(H65), C67(H67), C70(H70), C71(H71), C37(H37), C19(H19)
8.e Fitted hexagon refined as free rotating group:
 N1(C1,C4,C6,C8,C10), N3(C32,C34,C36,C38,C40), N4(C12,C14,C16,C18,C20), N6(C22,
 C24,C26,C28,C30), C42(C44,C46,C48,C50,C52), C68(C70,C71,C9,C37,C19)
8.f Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C11(H11A,H11B,H11C), C31(H31A,H31B,H31C), C39(H39A,H39B,
 H39C), C43(H43A,H43B,H43C), C49(H49A,H49B,H49C), C53(H53A,H53B,H53C), C55(H55A,
 H55B,H55C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.45701(2) 0.34626(6) 0.78913(3) 0.0360(3) Uani 1 1 d . U . . .
Cu2 Cu 0.85059(3) 0.64827(7) 0.88669(4) 0.0459(3) Uani 1 1 d . U . . .
Cu3 Cu 0.41405(5) 0.250000 0.85846(6) 0.0567(4) Uani 1 2 d S TU P . .
Cu4 Cu 0.89539(3) 0.750000 0.81392(5) 0.0392(3) Uani 1 2 d S TU P . .
Cu5 Cu 0.35052(3) 0.34860(8) 0.79386(5) 0.0585(4) Uani 1 1 d . U . . .
Cu6 Cu -0.04281(2) 0.65241(6) 0.88979(3) 0.0412(3) Uani 1 1 d . U . . .
Cu7 Cu 0.89927(4) 0.750000 0.98029(7) 0.0952(9) Uani 1 2 d DS TU P . .
Cu8 Cu 0.39956(4) 0.250000 0.69416(5) 0.0447(4) Uani 1 2 d S TU P . .
S1 S 0.45373(5) 0.250000 0.73262(7) 0.0325(4) Uani 1 2 d S TU P . .
S2 S 0.40477(4) 0.37286(12) 0.82746(6) 0.0449(4) Uani 1 1 d . U . . .
S3 S 0.84770(5) 0.750000 0.93894(8) 0.0429(6) Uani 1 2 d S TU P . .
S4 S 0.90468(4) 0.63233(10) 0.85010(6) 0.0376(4) Uani 1 1 d . U . . .
S5 S 0.34815(6) 0.250000 0.73889(11) 0.0604(8) Uani 1 2 d S TU P . .
S6 S 0.95364(5) 0.750000 0.94479(8) 0.0379(5) Uani 1 2 d S TU P . .
F1 F 0.8671(2) 0.750000 0.6523(3) 0.094(3) Uani 1 2 d S TU P . .
F2 F 0.4622(5) 0.3333(6) 1.0105(5) 0.224(4) Uani 1 1 d D U . . .
F3 F 0.4898(3) 0.2142(7) 1.0184(4) 0.205(4) Uani 1 1 d D U . . .
F4 F 0.8185(2) 0.6868(5) 0.6698(2) 0.126(3) Uani 1 1 d . U . . .
F5 F 0.4296(3) 0.2231(8) 1.0215(4) 0.205(5) Uani 1 1 d D U . . .
F6 F 0.8916(2) 0.8127(5) 1.1533(3) 0.128(3) Uani 1 1 d . U . . .
F7 F 0.8440(2) 0.750000 1.1290(3) 0.128(4) Uani 1 2 d S TU P . .
O1 O 0.8819(2) 0.750000 0.7446(2) 0.0519(16) Uani 1 2 d S TU P . .
O2 O 0.4879(4) 0.250000 0.9250(5) 0.111(3) Uani 1 2 d DS TU P . .
O3 O 0.4254(3) 0.250000 0.9297(4) 0.103(3) Uani 1 2 d DS TU P . .
O4 O 0.8216(2) 0.750000 0.7608(3) 0.061(2) Uani 1 2 d S TU P . .
O5 O 0.8966(2) 0.8140(7) 1.0581(3) 0.114(3) Uani 1 1 d D U . . .
N1 N 0.50557(8) 0.3975(3) 0.80662(15) 0.0442(12) Uani 1 1 d G U . . .
C1 C 0.52665(11) 0.3571(3) 0.84055(16) 0.0507(16) Uani 1 1 d G U . . .
H1 H 0.516283 0.314955 0.858064 0.061 Uiso 1 1 calc R U . . .
C4 C 0.56321(11) 0.3798(3) 0.84831(17) 0.0527(16) Uani 1 1 d G U . . .
H4 H 0.577309 0.352718 0.871017 0.063 Uiso 1 1 calc R U . . .
C6 C 0.57870(8) 0.4428(3) 0.82214(18) 0.0489(15) Uani 1 1 d G U . . .
C8 C 0.55762(11) 0.4832(3) 0.78821(18) 0.0535(16) Uani 1 1 d G U . . .
H8 H 0.567986 0.525370 0.770698 0.064 Uiso 1 1 calc R U . . .
C10 C 0.52106(10) 0.4606(3) 0.78045(15) 0.0492(15) Uani 1 1 d G U . . .
H10 H 0.506959 0.487609 0.757744 0.059 Uiso 1 1 calc R U . . .
N2 N 0.2971(3) 0.250000 0.2359(4) 0.073(2) Uani 1 2 d S TU P . .
N3 N 0.30407(10) 0.4073(4) 0.8143(2) 0.0743(19) Uani 1 1 d G U . . .
C32 C 0.28232(12) 0.3669(3) 0.8476(2) 0.073(2) Uani 1 1 d G U . . .
H32 H 0.292108 0.323676 0.864712 0.087 Uiso 1 1 calc R U . . .
C34 C 0.24594(12) 0.3911(4) 0.8551(2) 0.070(2) Uani 1 1 d G U . . .
H34 H 0.231390 0.364065 0.877328 0.084 Uiso 1 1 calc R U . . .
C36 C 0.23132(10) 0.4557(4) 0.8295(2) 0.069(2) Uani 1 1 d G U . . .
C38 C 0.25307(13) 0.4962(4) 0.7963(2) 0.075(2) Uani 1 1 d G U . . .
H38 H 0.243283 0.539417 0.779089 0.090 Uiso 1 1 calc R U . . .
C40 C 0.28945(12) 0.4720(4) 0.7887(2) 0.079(2) Uani 1 1 d G U . . .
H40 H 0.304002 0.499029 0.766472 0.095 Uiso 1 1 calc R U . . .
N4 N 0.00457(8) 0.5961(3) 0.87335(15) 0.0476(13) Uani 1 1 d G U . . .
C12 C 0.01952(10) 0.5324(3) 0.89947(15) 0.0516(16) Uani 1 1 d G U . . .
H12 H 0.005345 0.506594 0.922582 0.062 Uiso 1 1 calc R U . . .
C14 C 0.05565(11) 0.5073(3) 0.89106(17) 0.0516(16) Uani 1 1 d G U . . .
H14 H 0.065655 0.464665 0.908535 0.062 Uiso 1 1 calc R U . . .
C16 C 0.07684(8) 0.5459(3) 0.85652(17) 0.0518(15) Uani 1 1 d G U . . .
C18 C 0.06189(10) 0.6096(3) 0.83040(15) 0.0521(16) Uani 1 1 d G U . . .
H18 H 0.076066 0.635434 0.807289 0.063 Uiso 1 1 calc R U . . .
C20 C 0.02576(10) 0.6347(3) 0.83881(15) 0.0490(15) Uani 1 1 d G U . . .
H20 H 0.015755 0.677364 0.821336 0.059 Uiso 1 1 calc R U . . .
N5 N 0.3936(4) 0.250000 0.6220(3) 0.108(4) Uani 1 2 d DS TU P . .
N6 N 0.80418(9) 0.5883(3) 0.86908(16) 0.0539(14) Uani 1 1 d G U . . .
C22 C 0.78259(11) 0.6274(3) 0.83515(16) 0.0529(16) Uani 1 1 d G U . . .
H22 H 0.792179 0.671089 0.818228 0.063 Uiso 1 1 calc R U . . .
C24 C 0.74666(10) 0.6011(3) 0.82652(16) 0.0510(16) Uani 1 1 d G U . . .
H24 H 0.732208 0.627225 0.803813 0.061 Uiso 1 1 calc R U . . .
C26 C 0.73232(9) 0.5357(3) 0.85181(17) 0.0505(15) Uani 1 1 d G U . . .
C28 C 0.75392(11) 0.4967(3) 0.88574(17) 0.0549(17) Uani 1 1 d G U . . .
H28 H 0.744327 0.452952 0.902665 0.066 Uiso 1 1 calc R U . . .
C30 C 0.78985(10) 0.5230(3) 0.89438(16) 0.0561(17) Uani 1 1 d G U . . .
H30 H 0.804298 0.496816 0.917081 0.067 Uiso 1 1 calc R U . . .
C2 C 0.3886(3) 0.1778(3) 0.5981(3) 0.145(4) Uani 1 1 d D U . . .
H2 H 0.390516 0.128876 0.614358 0.175 Uiso 1 1 calc R U . . .
C3 C 0.4045(2) 0.4515(6) 0.8749(3) 0.0620(18) Uani 1 1 d . U . . .
C5 C 0.5306(2) 0.250000 0.7225(4) 0.044(2) Uani 1 2 d S TU P . .
H5A H 0.526138 0.220221 0.751283 0.067 Uiso 0.5 1 calc R U P A -1
H5B H 0.537262 0.304882 0.730188 0.067 Uiso 0.5 1 calc R U P A -1
H5C H 0.550458 0.224898 0.705163 0.067 Uiso 0.5 1 calc R U P A -1
C7 C 0.3547(6) 0.250000 0.4766(4) 0.143(4) Uani 1 2 d DS TU P . .
C11 C 1.0296(2) 0.750000 0.9608(4) 0.052(3) Uani 1 2 d S TU P . .
H11A H 1.028806 0.708638 0.936715 0.078 Uiso 0.5 1 calc R U P B -1
H11B H 1.049685 0.739355 0.982185 0.078 Uiso 0.5 1 calc R U P B -1
H11C H 1.033080 0.802007 0.946022 0.078 Uiso 0.5 1 calc R U P B -1
C13 C 0.2841(4) 0.250000 0.3195(5) 0.083(3) Uani 1 2 d S TU P . .
H13 H 0.265977 0.250000 0.343045 0.100 Uiso 1 2 calc R U P . .
C15 C 0.3037(3) 0.250000 0.7036(6) 0.084(3) Uani 1 2 d S TU P . .
C17 C 0.3333(4) 0.3223(3) 0.4075(4) 0.153(4) Uani 1 1 d D U . . .
H17 H 0.326828 0.370892 0.392863 0.183 Uiso 1 1 calc R U . . .
C21 C 0.8943(4) 0.750000 1.0795(6) 0.090(3) Uani 1 2 d S TU P . .
C23 C 0.3202(4) 0.250000 0.3317(5) 0.079(3) Uani 1 2 d S TU P . .
C25 C 0.2737(4) 0.250000 0.2713(5) 0.079(3) Uani 1 2 d S TU P . .
H25 H 0.248536 0.250000 0.264210 0.094 Uiso 1 2 calc R U P . .
C27 C 0.3305(5) 0.250000 0.3828(4) 0.103(3) Uani 1 2 d DS TU P . .
C29 C 0.3731(7) 0.250000 0.5264(4) 0.139(4) Uani 1 2 d DS TU P . .
C31 C 0.3034(3) 0.1744(7) 0.6733(5) 0.102(3) Uani 1 1 d . U . . .
H31A H 0.278582 0.164047 0.662542 0.153 Uiso 1 1 calc R U . . .
H31B H 0.311983 0.129136 0.691677 0.153 Uiso 1 1 calc R U . . .
H31C H 0.319256 0.182068 0.646263 0.153 Uiso 1 1 calc R U . . .
C33 C 0.2712(4) 0.250000 0.7386(7) 0.142(6) Uani 1 2 d S TU P . .
H33A H 0.271944 0.298474 0.757504 0.213 Uiso 0.5 1 calc R U P C -1
H33B H 0.248355 0.248173 0.721131 0.213 Uiso 0.5 1 calc R U P C -1
H33C H 0.272868 0.203354 0.758929 0.213 Uiso 0.5 1 calc R U P C -1
C35 C 0.4599(4) 0.250000 0.9987(6) 0.182(4) Uani 1 2 d DS TU P . .
C39 C 0.4941(2) 0.1748(5) 0.6625(3) 0.0567(19) Uani 1 1 d . U . . .
H39A H 0.495245 0.128205 0.682986 0.085 Uiso 1 1 calc R U . . .
H39B H 0.514834 0.174052 0.641084 0.085 Uiso 1 1 calc R U . . .
H39C H 0.471534 0.173439 0.644518 0.085 Uiso 1 1 calc R U . . .
C41 C 0.8387(4) 0.750000 0.6816(4) 0.062(2) Uani 1 2 d S TU P . .
C42 C 0.69260(8) 0.5103(3) 0.8442(2) 0.0524(15) Uani 1 1 d G U . . .
C44 C 0.66657(11) 0.5686(2) 0.8316(2) 0.0514(16) Uani 1 1 d G U . . .
H44 H 0.673704 0.622536 0.827941 0.062 Uiso 1 1 calc R U . . .
C46 C 0.62989(10) 0.5464(2) 0.82440(19) 0.0486(15) Uani 1 1 d G U . . .
H46 H 0.612480 0.585388 0.815961 0.058 Uiso 1 1 calc R U . . .
C48 C 0.61924(9) 0.4658(3) 0.8298(2) 0.0499(15) Uani 1 1 d G U . . .
C50 C 0.64526(12) 0.4075(2) 0.8424(2) 0.0625(19) Uani 1 1 d G U . . .
H50 H 0.638134 0.353640 0.846071 0.075 Uiso 1 1 calc R U . . .
C52 C 0.68195(10) 0.4298(3) 0.8496(2) 0.0596(18) Uani 1 1 d G U . . .
H52 H 0.699359 0.390787 0.858050 0.072 Uiso 1 1 calc R U . . .
C43 C 0.9900(2) 0.8259(6) 1.0176(3) 0.060(2) Uani 1 1 d . U . . .
H43A H 0.989378 0.871955 0.996596 0.091 Uiso 1 1 calc R U . . .
H43B H 1.011092 0.829876 1.038123 0.091 Uiso 1 1 calc R U . . .
H43C H 0.967789 0.824927 1.036369 0.091 Uiso 1 1 calc R U . . .
C45 C 0.8823(4) 0.750000 1.1273(5) 0.084(3) Uani 1 2 d S TU P . .
C47 C 0.3450(4) 0.250000 0.2937(5) 0.067(2) Uani 1 2 d S TU P . .
H47 H 0.370322 0.250000 0.299762 0.081 Uiso 1 2 calc R U P . .
C49 C 0.8059(2) 0.8288(8) 1.0072(3) 0.082(3) Uani 1 1 d . U . . .
H49A H 0.827388 0.828839 1.027210 0.123 Uiso 1 1 calc R U . . .
H49B H 0.784021 0.831190 1.026514 0.123 Uiso 1 1 calc R U . . .
H49C H 0.806605 0.875088 0.986426 0.123 Uiso 1 1 calc R U . . .
C51 C 0.3329(4) 0.250000 0.2480(5) 0.067(2) Uani 1 2 d S TU P . .
H51 H 0.350452 0.250000 0.223837 0.081 Uiso 1 2 calc R U P . .
C53 C 0.4432(3) 0.4609(6) 0.8953(3) 0.075(2) Uani 1 1 d . U . . .
H53A H 0.442569 0.498248 0.921517 0.112 Uiso 1 1 calc R U . . .
H53B H 0.459497 0.481407 0.871105 0.112 Uiso 1 1 calc R U . . .
H53C H 0.452011 0.409149 0.906116 0.112 Uiso 1 1 calc R U . . .
C54 C 0.8480(3) 0.750000 0.7351(4) 0.051(2) Uani 1 2 d S TU P . .
C55 C 0.9373(2) 0.5638(7) 0.7720(4) 0.086(3) Uani 1 1 d . U . . .
H55A H 0.932328 0.614308 0.756153 0.128 Uiso 1 1 calc R U . . .
H55B H 0.938013 0.520748 0.749003 0.128 Uiso 1 1 calc R U . . .
H55C H 0.960647 0.567082 0.788090 0.128 Uiso 1 1 calc R U . . .
C56 C 0.4953(2) 0.250000 0.6917(3) 0.0393(18) Uani 1 2 d S TU P . .
C57 C 0.3787(3) 0.4251(7) 0.9146(3) 0.082(3) Uani 1 1 d . U . . .
H57A H 0.389441 0.380138 0.931411 0.123 Uiso 1 1 calc R U . . .
H57B H 0.355355 0.409078 0.901354 0.123 Uiso 1 1 calc R U . . .
H57C H 0.375013 0.469511 0.936262 0.123 Uiso 1 1 calc R U . . .
C58 C 0.7708(2) 0.750000 0.9448(4) 0.062(3) Uani 1 2 d S TU P . .
H58A H 0.770396 0.798753 0.926093 0.093 Uiso 0.5 1 calc R U P D -1
H58B H 0.771520 0.703674 0.924097 0.093 Uiso 0.5 1 calc R U P D -1
H58C H 0.748937 0.747573 0.964184 0.093 Uiso 0.5 1 calc R U P D -1
C59 C 0.3905(3) 0.5303(6) 0.8524(3) 0.079(3) Uani 1 1 d . U . . .
H59A H 0.405569 0.543731 0.825408 0.119 Uiso 1 1 calc R U . . .
H59B H 0.391840 0.573400 0.875393 0.119 Uiso 1 1 calc R U . . .
H59C H 0.365311 0.523335 0.842416 0.119 Uiso 1 1 calc R U . . .
C60 C 0.87061(18) 0.5386(5) 0.7808(3) 0.0547(19) Uani 1 1 d . U . . .
H60A H 0.851557 0.520280 0.802034 0.082 Uiso 1 1 calc R U . . .
H60B H 0.873626 0.499895 0.755511 0.082 Uiso 1 1 calc R U . . .
H60C H 0.863793 0.590250 0.767644 0.082 Uiso 1 1 calc R U . . .
C62 C 0.8053(2) 0.750000 0.9770(4) 0.057(2) Uani 1 2 d S TU P . .
C63 C 0.9137(4) 0.4707(7) 0.8372(5) 0.109(4) Uani 1 1 d . U . . .
H63A H 0.907121 0.484321 0.869320 0.163 Uiso 1 1 d R U . . .
H63B H 0.893441 0.438091 0.825920 0.163 Uiso 1 1 d R U . . .
H63C H 0.938791 0.451771 0.836320 0.163 Uiso 1 1 d R U . . .
C64 C 0.9925(2) 0.750000 0.9889(3) 0.0447(19) Uani 1 2 d S TU P . .
C65 C 0.3807(5) 0.1780(3) 0.5497(4) 0.154(4) Uani 1 1 d D U . . .
H65 H 0.380456 0.129344 0.532877 0.184 Uiso 1 1 calc R U . . .
C66 C 0.90688(19) 0.5469(5) 0.8080(3) 0.0542(16) Uani 1 1 d . U . . .
C67 C 0.3458(4) 0.3224(3) 0.4541(4) 0.164(4) Uani 1 1 d D U . . .
H67 H 0.348291 0.371244 0.470355 0.197 Uiso 1 1 calc R U . . .
C68 C 0.19103(9) 0.4808(4) 0.83660(18) 0.0641(18) Uani 1 1 d G U . . .
C70 C 0.17103(12) 0.5150(4) 0.79939(15) 0.065(2) Uani 1 1 d G U . . .
H70 H 0.182383 0.524031 0.770162 0.078 Uiso 1 1 calc R U . . .
C71 C 0.13407(11) 0.5356(4) 0.80586(16) 0.0637(19) Uani 1 1 d G U . . .
H71 H 0.120696 0.558455 0.780957 0.076 Uiso 1 1 calc R U . . .
C9 C 0.11711(9) 0.5221(4) 0.84954(18) 0.0544(16) Uani 1 1 d G U . . .
C37 C 0.13710(11) 0.4879(4) 0.88676(15) 0.0612(19) Uani 1 1 d G U . . .
H37 H 0.125752 0.478855 0.915982 0.073 Uiso 1 1 calc R U . . .
C19 C 0.17406(11) 0.4673(4) 0.88029(16) 0.0638(19) Uani 1 1 d G U . . .
H19 H 0.187439 0.444430 0.905189 0.077 Uiso 1 1 calc R U . . .
C69 C 0.4573(4) 0.250000 0.9451(6) 0.138(3) Uani 1 2 d DS TU P . .
Cl1 Cl 0.44110(7) 0.4779(2) 0.52016(11) 0.0926(8) Uani 1 1 d . U . . .
Cl2 Cl 0.36189(8) 0.5033(3) 0.51588(12) 0.1163(12) Uani 1 1 d . U . . .
C61 C 0.4040(3) 0.5469(8) 0.5213(4) 0.088(3) Uani 1 1 d . U . . .
H61A H 0.404817 0.576799 0.551005 0.105 Uiso 1 1 calc R U . . .
H61B H 0.407216 0.585620 0.495610 0.105 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 Cu3 2.9529(17) . ?
Cu1 S1 2.2471(17) . ?
Cu1 S2 2.2170(17) . ?
Cu1 N1 2.009(3) . ?
Cu2 S3 2.2304(19) . ?
Cu2 S4 2.2242(17) . ?
Cu2 N6 2.008(3) . ?
Cu3 S2 2.229(2) 7_565 ?
Cu3 S2 2.229(2) . ?
Cu3 O3 2.043(12) . ?
Cu4 S4 2.2141(18) . ?
Cu4 S4 2.2141(18) 7_575 ?
Cu4 O1 2.008(7) . ?
Cu5 S2 2.212(2) . ?
Cu5 S5 2.243(2) . ?
Cu5 N3 2.021(4) . ?
Cu6 S4 2.2258(16) 1_455 ?
Cu6 S6 2.2337(18) 1_455 ?
Cu6 N4 2.001(3) . ?
Cu7 S3 2.196(3) . ?
Cu7 S6 2.203(3) . ?
Cu7 O5 2.429(9) 7_575 ?
Cu7 O5 2.429(9) . ?
Cu8 S1 2.236(2) . ?
Cu8 S5 2.243(3) . ?
Cu8 N5 2.040(9) . ?
S1 C56 1.892(9) . ?
S2 C3 1.858(9) . ?
S3 C62 1.868(10) . ?
S4 C66 1.840(8) . ?
S5 C15 1.886(12) . ?
S6 C64 1.873(9) . ?
F1 C41 1.315(14) . ?
F2 F3 1.287(16) 7_565 ?
F2 F5 1.532(17) 7_565 ?
F2 C35 1.414(10) . ?
F3 F3 1.18(2) 7_565 ?
F3 C35 1.349(11) . ?
F4 C41 1.313(10) . ?
F5 F5 0.89(3) 7_565 ?
F5 C35 1.346(11) . ?
F6 C45 1.307(10) . ?
F7 C45 1.384(15) . ?
O1 C54 1.254(13) . ?
O2 C69 1.243(12) . ?
O3 C69 1.232(11) . ?
O4 C54 1.197(13) . ?
O5 C21 1.218(11) . ?
N1 C1 1.3900 . ?
N1 C10 1.3900 . ?
C1 H1 0.9300 . ?
C1 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C6 1.3900 . ?
C6 C8 1.3900 . ?
C6 C48 1.529(4) . ?
C8 H8 0.9300 . ?
C8 C10 1.3900 . ?
C10 H10 0.9300 . ?
N2 C25 1.307(18) . ?
N2 C51 1.339(16) . ?
N3 C32 1.3900 . ?
N3 C40 1.3900 . ?
C32 H32 0.9300 . ?
C32 C34 1.3900 . ?
C34 H34 0.9300 . ?
C34 C36 1.3900 . ?
C36 C38 1.3900 . ?
C36 C68 1.527(4) . ?
C38 H38 0.9300 . ?
C38 C40 1.3900 . ?
C40 H40 0.9300 . ?
N4 C12 1.3900 . ?
N4 C20 1.3900 . ?
C12 H12 0.9300 . ?
C12 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C16 1.3900 . ?
C16 C18 1.3900 . ?
C16 C9 1.520(4) . ?
C18 H18 0.9300 . ?
C18 C20 1.3900 . ?
C20 H20 0.9300 . ?
N5 C2 1.377(5) 7_565 ?
N5 C2 1.377(5) . ?
N6 C22 1.3900 . ?
N6 C30 1.3900 . ?
C22 H22 0.9300 . ?
C22 C24 1.3900 . ?
C24 H24 0.9300 . ?
C24 C26 1.3900 . ?
C26 C28 1.3900 . ?
C26 C42 1.510(4) . ?
C28 H28 0.9300 . ?
C28 C30 1.3900 . ?
C30 H30 0.9300 . ?
C2 H2 0.9300 . ?
C2 C65 1.389(6) . ?
C3 C53 1.518(12) . ?
C3 C57 1.519(12) . ?
C3 C59 1.531(13) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C56 1.542(12) . ?
C7 C29 1.550(9) . ?
C7 C67 1.387(5) . ?
C7 C67 1.387(5) 7_565 ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C64 1.557(13) . ?
C13 H13 0.9300 . ?
C13 C23 1.349(19) . ?
C13 C25 1.404(19) . ?
C15 C31 1.509(15) . ?
C15 C31 1.509(15) 7_565 ?
C15 C33 1.53(2) . ?
C17 H17 0.9300 . ?
C17 C27 1.383(5) . ?
C17 C67 1.384(6) . ?
C21 C45 1.41(2) . ?
C23 C27 1.483(17) . ?
C23 C47 1.40(2) . ?
C25 H25 0.9300 . ?
C29 C65 1.382(5) . ?
C29 C65 1.382(5) 7_565 ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C35 C69 1.508(16) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 C56 1.487(9) . ?
C41 C54 1.541(15) . ?
C42 C44 1.3900 . ?
C42 C52 1.3900 . ?
C44 H44 0.9300 . ?
C44 C46 1.3900 . ?
C46 H46 0.9300 . ?
C46 C48 1.3900 . ?
C48 C50 1.3900 . ?
C50 H50 0.9300 . ?
C50 C52 1.3900 . ?
C52 H52 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 C64 1.490(10) . ?
C47 H47 0.9300 . ?
C47 C51 1.355(17) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C49 C62 1.551(11) . ?
C51 H51 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C55 C66 1.518(12) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C58 C62 1.539(13) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C60 C66 1.523(9) . ?
C63 H63A 0.9601 . ?
C63 H63B 0.9605 . ?
C63 H63C 0.9599 . ?
C63 C66 1.521(14) . ?
C65 H65 0.9300 . ?
C67 H67 0.9300 . ?
C68 C70 1.3900 . ?
C68 C19 1.3900 . ?
C70 H70 0.9300 . ?
C70 C71 1.3900 . ?
C71 H71 0.9300 . ?
C71 C9 1.3900 . ?
C9 C37 1.3900 . ?
C37 H37 0.9300 . ?
C37 C19 1.3900 . ?
C19 H19 0.9300 . ?
Cl1 C61 1.758(11) . ?
Cl2 C61 1.689(11) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?

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 Cu3 93.41(6) . . ?
S2 Cu1 Cu3 48.55(6) . . ?
S2 Cu1 S1 115.96(8) . . ?
N1 Cu1 Cu3 121.58(13) . . ?
N1 Cu1 S1 121.05(14) . . ?
N1 Cu1 S2 122.81(15) . . ?
S4 Cu2 S3 115.73(8) . . ?
N6 Cu2 S3 119.52(16) . . ?
N6 Cu2 S4 124.19(16) . . ?
Cu1 Cu3 Cu1 64.95(5) 7_565 . ?
S2 Cu3 Cu1 107.99(8) 7_565 . ?
S2 Cu3 Cu1 107.99(8) . 7_565 ?
S2 Cu3 Cu1 48.21(5) . . ?
S2 Cu3 Cu1 48.21(5) 7_565 7_565 ?
S2 Cu3 S2 130.48(13) . 7_565 ?
O3 Cu3 Cu1 122.8(3) . 7_565 ?
O3 Cu3 Cu1 122.8(3) . . ?
O3 Cu3 S2 114.40(7) . 7_565 ?
O3 Cu3 S2 114.40(7) . . ?
S4 Cu4 S4 122.18(10) 7_575 . ?
O1 Cu4 S4 118.82(5) . 7_575 ?
O1 Cu4 S4 118.82(5) . . ?
S2 Cu5 S5 117.29(8) . . ?
N3 Cu5 S2 121.9(2) . . ?
N3 Cu5 S5 120.7(2) . . ?
S4 Cu6 S6 113.88(7) 1_455 1_455 ?
N4 Cu6 S4 123.02(15) . 1_455 ?
N4 Cu6 S6 122.83(15) . 1_455 ?
S3 Cu7 S6 121.15(12) . . ?
S3 Cu7 O5 116.3(2) . . ?
S3 Cu7 O5 116.3(2) . 7_575 ?
S6 Cu7 O5 116.3(2) . . ?
S6 Cu7 O5 116.3(2) . 7_575 ?
O5 Cu7 O5 51.5(5) . 7_575 ?
S1 Cu8 S5 117.01(11) . . ?
N5 Cu8 S1 125.0(4) . . ?
N5 Cu8 S5 118.0(4) . . ?
Cu1 S1 Cu1 89.76(9) . 7_565 ?
Cu8 S1 Cu1 112.81(7) . 7_565 ?
Cu8 S1 Cu1 112.81(7) . . ?
C56 S1 Cu1 112.81(19) . . ?
C56 S1 Cu1 112.81(19) . 7_565 ?
C56 S1 Cu8 113.7(3) . . ?
Cu1 S2 Cu3 83.25(8) . . ?
Cu5 S2 Cu1 120.76(9) . . ?
Cu5 S2 Cu3 97.82(9) . . ?
C3 S2 Cu1 119.3(3) . . ?
C3 S2 Cu3 110.7(3) . . ?
C3 S2 Cu5 115.3(3) . . ?
Cu2 S3 Cu2 97.41(10) . 7_575 ?
Cu7 S3 Cu2 107.97(7) . 7_575 ?
Cu7 S3 Cu2 107.97(7) . . ?
C62 S3 Cu2 114.50(19) . . ?
C62 S3 Cu2 114.51(19) . 7_575 ?
C62 S3 Cu7 113.2(3) . . ?
Cu2 S4 Cu6 120.00(8) . 1_655 ?
Cu4 S4 Cu2 88.61(7) . . ?
Cu4 S4 Cu6 103.25(8) . 1_655 ?
C66 S4 Cu2 115.2(2) . . ?
C66 S4 Cu4 112.4(3) . . ?
C66 S4 Cu6 113.5(2) . 1_655 ?
Cu5 S5 Cu5 92.79(13) . 7_565 ?
Cu8 S5 Cu5 110.75(8) . . ?
Cu8 S5 Cu5 110.76(8) . 7_565 ?
C15 S5 Cu5 113.2(3) . 7_565 ?
C15 S5 Cu5 113.2(3) . . ?
C15 S5 Cu8 114.2(5) . . ?
Cu6 S6 Cu6 92.06(10) 1_655 7_675 ?
Cu7 S6 Cu6 111.37(7) . 7_675 ?
Cu7 S6 Cu6 111.37(7) . 1_655 ?
C64 S6 Cu6 114.54(19) . 7_675 ?
C64 S6 Cu6 114.54(19) . 1_655 ?
C64 S6 Cu7 111.6(3) . . ?
F3 F2 F5 101.2(10) 7_565 7_565 ?
F3 F2 C35 59.7(7) 7_565 . ?
C35 F2 F5 54.2(7) . 7_565 ?
F2 F3 C35 64.8(6) 7_565 . ?
F3 F3 F2 127.4(7) 7_565 7_565 ?
F3 F3 C35 64.1(6) 7_565 . ?
F5 F5 F2 127.3(6) 7_565 7_565 ?
F5 F5 C35 70.7(6) 7_565 . ?
C35 F5 F2 58.4(6) . 7_565 ?
C54 O1 Cu4 116.2(7) . . ?
C69 O3 Cu3 122.1(11) . . ?
C21 O5 Cu7 94.1(9) . . ?
C1 N1 Cu1 116.4(2) . . ?
C1 N1 C10 120.0 . . ?
C10 N1 Cu1 122.4(2) . . ?
N1 C1 H1 120.0 . . ?
N1 C1 C4 120.0 . . ?
C4 C1 H1 120.0 . . ?
C1 C4 H4 120.0 . . ?
C6 C4 C1 120.0 . . ?
C6 C4 H4 120.0 . . ?
C4 C6 C8 120.0 . . ?
C4 C6 C48 119.8(3) . . ?
C8 C6 C48 120.2(3) . . ?
C6 C8 H8 120.0 . . ?
C10 C8 C6 120.0 . . ?
C10 C8 H8 120.0 . . ?
N1 C10 H10 120.0 . . ?
C8 C10 N1 120.0 . . ?
C8 C10 H10 120.0 . . ?
C25 N2 C51 115.5(11) . . ?
C32 N3 Cu5 115.6(3) . . ?
C32 N3 C40 120.0 . . ?
C40 N3 Cu5 122.3(3) . . ?
N3 C32 H32 120.0 . . ?
N3 C32 C34 120.0 . . ?
C34 C32 H32 120.0 . . ?
C32 C34 H34 120.0 . . ?
C36 C34 C32 120.0 . . ?
C36 C34 H34 120.0 . . ?
C34 C36 C38 120.0 . . ?
C34 C36 C68 120.1(4) . . ?
C38 C36 C68 119.9(4) . . ?
C36 C38 H38 120.0 . . ?
C36 C38 C40 120.0 . . ?
C40 C38 H38 120.0 . . ?
N3 C40 H40 120.0 . . ?
C38 C40 N3 120.0 . . ?
C38 C40 H40 120.0 . . ?
C12 N4 Cu6 124.1(2) . . ?
C12 N4 C20 120.0 . . ?
C20 N4 Cu6 114.9(2) . . ?
N4 C12 H12 120.0 . . ?
N4 C12 C14 120.0 . . ?
C14 C12 H12 120.0 . . ?
C12 C14 H14 120.0 . . ?
C16 C14 C12 120.0 . . ?
C16 C14 H14 120.0 . . ?
C14 C16 C9 120.0(3) . . ?
C18 C16 C14 120.0 . . ?
C18 C16 C9 119.9(3) . . ?
C16 C18 H18 120.0 . . ?
C16 C18 C20 120.0 . . ?
C20 C18 H18 120.0 . . ?
N4 C20 H20 120.0 . . ?
C18 C20 N4 120.0 . . ?
C18 C20 H20 120.0 . . ?
C2 N5 Cu8 119.9(3) . . ?
C2 N5 Cu8 119.9(3) 7_565 . ?
C2 N5 C2 119.3(6) . 7_565 ?
C22 N6 Cu2 114.2(2) . . ?
C22 N6 C30 120.0 . . ?
C30 N6 Cu2 124.5(2) . . ?
N6 C22 H22 120.0 . . ?
N6 C22 C24 120.0 . . ?
C24 C22 H22 120.0 . . ?
C22 C24 H24 120.0 . . ?
C26 C24 C22 120.0 . . ?
C26 C24 H24 120.0 . . ?
C24 C26 C28 120.0 . . ?
C24 C26 C42 119.7(3) . . ?
C28 C26 C42 120.2(3) . . ?
C26 C28 H28 120.0 . . ?
C30 C28 C26 120.0 . . ?
C30 C28 H28 120.0 . . ?
N6 C30 H30 120.0 . . ?
C28 C30 N6 120.0 . . ?
C28 C30 H30 120.0 . . ?
N5 C2 H2 119.9 . . ?
N5 C2 C65 120.2(4) . . ?
C65 C2 H2 119.9 . . ?
C53 C3 S2 109.8(5) . . ?
C53 C3 C57 108.5(8) . . ?
C53 C3 C59 111.9(9) . . ?
C57 C3 S2 109.3(7) . . ?
C57 C3 C59 110.0(8) . . ?
C59 C3 S2 107.3(6) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C56 C5 H5A 109.5 . . ?
C56 C5 H5B 109.5 . . ?
C56 C5 H5C 109.5 . . ?
C67 C7 C29 120.7(3) 7_565 . ?
C67 C7 C29 120.7(3) . . ?
C67 C7 C67 118.5(7) 7_565 . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C64 C11 H11A 109.5 . . ?
C64 C11 H11B 109.5 . . ?
C64 C11 H11C 109.5 . . ?
C23 C13 H13 119.9 . . ?
C23 C13 C25 120.3(15) . . ?
C25 C13 H13 119.9 . . ?
C31 C15 S5 107.8(6) . . ?
C31 C15 S5 107.8(6) 7_565 . ?
C31 C15 C31 111.1(14) . 7_565 ?
C31 C15 C33 110.8(8) . . ?
C31 C15 C33 110.8(8) 7_565 . ?
C33 C15 S5 108.5(11) . . ?
C27 C17 H17 120.0 . . ?
C27 C17 C67 120.0(5) . . ?
C67 C17 H17 120.0 . . ?
O5 C21 O5 120.1(16) 7_575 . ?
O5 C21 C45 119.5(8) . . ?
O5 C21 C45 119.5(8) 7_575 . ?
C13 C23 C27 119.3(15) . . ?
C13 C23 C47 115.3(13) . . ?
C47 C23 C27 125.4(13) . . ?
N2 C25 C13 124.2(13) . . ?
N2 C25 H25 117.9 . . ?
C13 C25 H25 117.9 . . ?
C17 C27 C17 118.9(7) . 7_565 ?
C17 C27 C23 120.3(3) 7_565 . ?
C17 C27 C23 120.3(3) . . ?
C65 C29 C7 120.8(4) 7_565 . ?
C65 C29 C7 120.8(4) . . ?
C65 C29 C65 118.3(7) 7_565 . ?
C15 C31 H31A 109.5 . . ?
C15 C31 H31B 109.5 . . ?
C15 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C15 C33 H33A 109.5 . . ?
C15 C33 H33B 109.5 . . ?
C15 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
F2 C35 F2 151.9(18) . 7_565 ?
F2 C35 C69 103.8(9) . . ?
F2 C35 C69 103.8(9) 7_565 . ?
F3 C35 F2 55.4(8) . 7_565 ?
F3 C35 F2 55.4(8) 7_565 . ?
F3 C35 F2 106.3(12) 7_565 7_565 ?
F3 C35 F2 106.3(12) . . ?
F3 C35 F3 51.9(12) 7_565 . ?
F3 C35 C69 117.4(12) . . ?
F3 C35 C69 117.3(12) 7_565 . ?
F5 C35 F2 104.8(12) . . ?
F5 C35 F2 104.8(12) 7_565 7_565 ?
F5 C35 F2 67.4(9) . 7_565 ?
F5 C35 F2 67.4(9) 7_565 . ?
F5 C35 F3 108.2(11) . . ?
F5 C35 F3 127.0(16) 7_565 . ?
F5 C35 F3 127.0(16) . 7_565 ?
F5 C35 F3 108.2(11) 7_565 7_565 ?
F5 C35 F5 38.5(12) 7_565 . ?
F5 C35 C69 115.1(12) 7_565 . ?
F5 C35 C69 115.1(12) . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C56 C39 H39A 109.5 . . ?
C56 C39 H39B 109.5 . . ?
C56 C39 H39C 109.5 . . ?
F1 C41 C54 116.1(10) . . ?
F4 C41 F1 105.9(7) 7_575 . ?
F4 C41 F1 105.8(7) . . ?
F4 C41 F4 104.8(12) . 7_575 ?
F4 C41 C54 111.7(7) 7_575 . ?
F4 C41 C54 111.7(7) . . ?
C44 C42 C26 119.2(3) . . ?
C44 C42 C52 120.0 . . ?
C52 C42 C26 120.8(3) . . ?
C42 C44 H44 120.0 . . ?
C42 C44 C46 120.0 . . ?
C46 C44 H44 120.0 . . ?
C44 C46 H46 120.0 . . ?
C48 C46 C44 120.0 . . ?
C48 C46 H46 120.0 . . ?
C46 C48 C6 119.1(3) . . ?
C50 C48 C6 120.9(3) . . ?
C50 C48 C46 120.0 . . ?
C48 C50 H50 120.0 . . ?
C48 C50 C52 120.0 . . ?
C52 C50 H50 120.0 . . ?
C42 C52 H52 120.0 . . ?
C50 C52 C42 120.0 . . ?
C50 C52 H52 120.0 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C64 C43 H43A 109.5 . . ?
C64 C43 H43B 109.5 . . ?
C64 C43 H43C 109.5 . . ?
F6 C45 F6 104.3(12) 7_575 . ?
F6 C45 F7 103.7(9) . . ?
F6 C45 F7 103.7(9) 7_575 . ?
F6 C45 C21 116.9(9) 7_575 . ?
F6 C45 C21 116.9(9) . . ?
F7 C45 C21 109.8(11) . . ?
C23 C47 H47 119.5 . . ?
C51 C47 C23 121.1(13) . . ?
C51 C47 H47 119.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C62 C49 H49A 109.5 . . ?
C62 C49 H49B 109.5 . . ?
C62 C49 H49C 109.5 . . ?
N2 C51 C47 123.7(14) . . ?
N2 C51 H51 118.2 . . ?
C47 C51 H51 118.2 . . ?
C3 C53 H53A 109.5 . . ?
C3 C53 H53B 109.5 . . ?
C3 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O1 C54 C41 114.9(9) . . ?
O4 C54 O1 130.8(10) . . ?
O4 C54 C41 114.3(10) . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C66 C55 H55A 109.5 . . ?
C66 C55 H55B 109.5 . . ?
C66 C55 H55C 109.5 . . ?
C5 C56 S1 108.4(6) . . ?
C39 C56 S1 108.2(4) 7_565 . ?
C39 C56 S1 108.2(5) . . ?
C39 C56 C5 109.5(5) . . ?
C39 C56 C5 109.5(5) 7_565 . ?
C39 C56 C39 112.9(9) 7_565 . ?
C3 C57 H57A 109.5 . . ?
C3 C57 H57B 109.5 . . ?
C3 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C62 C58 H58A 109.5 . . ?
C62 C58 H58B 109.5 . . ?
C62 C58 H58C 109.5 . . ?
C3 C59 H59A 109.5 . . ?
C3 C59 H59B 109.5 . . ?
C3 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C66 C60 H60A 109.5 . . ?
C66 C60 H60B 109.5 . . ?
C66 C60 H60C 109.5 . . ?
C49 C62 S3 107.6(5) 7_575 . ?
C49 C62 S3 107.5(5) . . ?
C49 C62 C49 113.6(11) 7_575 . ?
C58 C62 S3 109.2(7) . . ?
C58 C62 C49 109.4(5) . . ?
C58 C62 C49 109.4(5) . 7_575 ?
H63A C63 H63B 104.7 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 122.0 . . ?
C66 C63 H63A 105.9 . . ?
C66 C63 H63B 99.2 . . ?
C66 C63 H63C 114.0 . . ?
C11 C64 S6 108.0(7) . . ?
C43 C64 S6 108.2(5) . . ?
C43 C64 S6 108.2(5) 7_575 . ?
C43 C64 C11 109.1(5) . . ?
C43 C64 C11 109.1(5) 7_575 . ?
C43 C64 C43 114.2(10) . 7_575 ?
C2 C65 H65 119.8 . . ?
C29 C65 C2 120.4(5) . . ?
C29 C65 H65 119.8 . . ?
C55 C66 S4 108.6(6) . . ?
C55 C66 C60 107.7(7) . . ?
C55 C66 C63 113.2(9) . . ?
C60 C66 S4 110.8(5) . . ?
C63 C66 S4 106.9(7) . . ?
C63 C66 C60 109.6(8) . . ?
C7 C67 H67 119.8 . . ?
C17 C67 C7 120.4(5) . . ?
C17 C67 H67 119.8 . . ?
C70 C68 C36 120.4(4) . . ?
C70 C68 C19 120.0 . . ?
C19 C68 C36 119.6(4) . . ?
C68 C70 H70 120.0 . . ?
C71 C70 C68 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C9 120.0 . . ?
C9 C71 H71 120.0 . . ?
C71 C9 C16 119.7(3) . . ?
C71 C9 C37 120.0 . . ?
C37 C9 C16 120.3(3) . . ?
C9 C37 H37 120.0 . . ?
C19 C37 C9 120.0 . . ?
C19 C37 H37 120.0 . . ?
C68 C19 H19 120.0 . . ?
C37 C19 C68 120.0 . . ?
C37 C19 H19 120.0 . . ?
O2 C69 C35 113.5(13) . . ?
O3 C69 O2 132.4(16) . . ?
O3 C69 C35 114.2(13) . . ?
Cl1 C61 H61A 108.7 . . ?
Cl1 C61 H61B 108.7 . . ?
Cl2 C61 Cl1 114.2(7) . . ?
Cl2 C61 H61A 108.7 . . ?
Cl2 C61 H61B 108.7 . . ?
H61A C61 H61B 107.6 . . ?

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 C56 C5 -49.95(11) 7_565 . . . ?
Cu1 S1 C56 C5 49.95(11) . . . . ?
Cu1 S1 C56 C39 -168.6(5) 7_565 . . 7_565 ?
Cu1 S1 C56 C39 168.6(5) . . . . ?
Cu1 S1 C56 C39 68.7(6) 7_565 . . . ?
Cu1 S1 C56 C39 -68.7(6) . . . 7_565 ?
Cu1 S2 C3 C53 -24.6(8) . . . . ?
Cu1 S2 C3 C57 -143.6(6) . . . . ?
Cu1 S2 C3 C59 97.2(6) . . . . ?
Cu1 N1 C1 C4 168.2(3) . . . . ?
Cu1 N1 C10 C8 -167.4(3) . . . . ?
Cu2 S3 C62 C49 63.0(7) . . . 7_575 ?
Cu2 S3 C62 C49 174.3(5) 7_575 . . 7_575 ?
Cu2 S3 C62 C49 -63.0(7) 7_575 . . . ?
Cu2 S3 C62 C49 -174.3(5) . . . . ?
Cu2 S3 C62 C58 55.66(14) 7_575 . . . ?
Cu2 S3 C62 C58 -55.66(14) . . . . ?
Cu2 S4 C66 C55 156.4(5) . . . . ?
Cu2 S4 C66 C60 38.2(7) . . . . ?
Cu2 S4 C66 C63 -81.1(7) . . . . ?
Cu2 N6 C22 C24 -167.5(3) . . . . ?
Cu2 N6 C30 C28 166.2(4) . . . . ?
Cu3 S2 C3 C53 69.2(7) . . . . ?
Cu3 S2 C3 C57 -49.7(7) . . . . ?
Cu3 S2 C3 C59 -168.9(6) . . . . ?
Cu3 O3 C69 O2 0.000(6) . . . . ?
Cu3 O3 C69 C35 180.000(3) . . . . ?
Cu4 S4 C66 C55 56.9(6) . . . . ?
Cu4 S4 C66 C60 -61.2(7) . . . . ?
Cu4 S4 C66 C63 179.5(7) . . . . ?
Cu4 O1 C54 O4 0.000(3) . . . . ?
Cu4 O1 C54 C41 180.000(2) . . . . ?
Cu5 S2 C3 C53 179.1(6) . . . . ?
Cu5 S2 C3 C57 60.2(7) . . . . ?
Cu5 S2 C3 C59 -59.1(7) . . . . ?
Cu5 S5 C15 C31 -172.0(8) . . . . ?
Cu5 S5 C15 C31 172.0(8) 7_565 . . 7_565 ?
Cu5 S5 C15 C31 -68.0(10) 7_565 . . . ?
Cu5 S5 C15 C31 68.0(10) . . . 7_565 ?
Cu5 S5 C15 C33 51.99(19) 7_565 . . . ?
Cu5 S5 C15 C33 -51.99(19) . . . . ?
Cu5 N3 C32 C34 -163.9(5) . . . . ?
Cu5 N3 C40 C38 162.7(5) . . . . ?
Cu6 S4 C66 C55 -59.8(7) 1_655 . . . ?
Cu6 S4 C66 C60 -177.9(5) 1_655 . . . ?
Cu6 S4 C66 C63 62.8(8) 1_655 . . . ?
Cu6 S6 C64 C11 -52.29(13) 7_675 . . . ?
Cu6 S6 C64 C11 52.29(13) 1_655 . . . ?
Cu6 S6 C64 C43 65.6(7) 7_675 . . . ?
Cu6 S6 C64 C43 -170.2(5) 7_675 . . 7_575 ?
Cu6 S6 C64 C43 170.2(5) 1_655 . . . ?
Cu6 S6 C64 C43 -65.6(7) 1_655 . . 7_575 ?
Cu6 N4 C12 C14 -167.7(3) . . . . ?
Cu6 N4 C20 C18 168.8(3) . . . . ?
Cu7 S3 C62 C49 -61.4(6) . . . 7_575 ?
Cu7 S3 C62 C49 61.4(6) . . . . ?
Cu7 S3 C62 C58 180.000(2) . . . . ?
Cu7 S6 C64 C11 180.000(2) . . . . ?
Cu7 S6 C64 C43 62.1(6) . . . 7_575 ?
Cu7 S6 C64 C43 -62.1(6) . . . . ?
Cu7 O5 C21 O5 4.7(16) . . . 7_575 ?
Cu7 O5 C21 C45 -163.6(12) . . . . ?
Cu8 S1 C56 C5 180.000(1) . . . . ?
Cu8 S1 C56 C39 -61.3(6) . . . . ?
Cu8 S1 C56 C39 61.3(6) . . . 7_565 ?
Cu8 S5 C15 C31 -60.0(9) . . . 7_565 ?
Cu8 S5 C15 C31 60.0(9) . . . . ?
Cu8 S5 C15 C33 180.000(2) . . . . ?
Cu8 N5 C2 C65 173.3(12) . . . . ?
F1 C41 C54 O1 0.000(2) . . . . ?
F1 C41 C54 O4 180.000(2) . . . . ?
F2 F3 C35 F2 156.2(19) 7_565 . . . ?
F2 F3 C35 F3 167.2(10) 7_565 . . 7_565 ?
F2 F3 C35 F5 82.5(14) 7_565 . . 7_565 ?
F2 F3 C35 F5 44.1(12) 7_565 . . . ?
F2 F3 C35 C69 -88.3(10) 7_565 . . . ?
F2 F5 C35 F2 -151.5(18) 7_565 . . . ?
F2 F5 C35 F3 -93.9(14) 7_565 . . 7_565 ?
F2 F5 C35 F3 -38.3(10) 7_565 . . . ?
F2 F5 C35 F5 -165.4(9) 7_565 . . 7_565 ?
F2 F5 C35 C69 95.2(9) 7_565 . . . ?
F2 C35 C69 O2 -87.4(9) 7_565 . . . ?
F2 C35 C69 O2 87.4(9) . . . . ?
F2 C35 C69 O3 92.6(9) 7_565 . . . ?
F2 C35 C69 O3 -92.6(9) . . . . ?
F3 F2 C35 F2 56(3) 7_565 . . 7_565 ?
F3 F2 C35 F3 10.5(8) 7_565 . . . ?
F3 F2 C35 F5 134.3(14) 7_565 . . 7_565 ?
F3 F2 C35 F5 125.0(16) 7_565 . . . ?
F3 F2 C35 C69 -113.9(13) 7_565 . . . ?
F3 F3 C35 F2 -11.0(9) 7_565 . . . ?
F3 F3 C35 F2 -167.2(10) 7_565 . . 7_565 ?
F3 F3 C35 F5 -84.7(10) 7_565 . . 7_565 ?
F3 F3 C35 F5 -123.1(13) 7_565 . . . ?
F3 F3 C35 C69 104.6(8) 7_565 . . . ?
F3 C35 C69 O2 -29.5(7) . . . . ?
F3 C35 C69 O2 29.5(7) 7_565 . . . ?
F3 C35 C69 O3 150.5(7) . . . . ?
F3 C35 C69 O3 -150.5(7) 7_565 . . . ?
F4 C41 C54 O1 121.5(8) . . . . ?
F4 C41 C54 O1 -121.5(8) 7_575 . . . ?
F4 C41 C54 O4 -58.5(8) . . . . ?
F4 C41 C54 O4 58.5(8) 7_575 . . . ?
F5 F2 C35 F2 -79(3) 7_565 . . 7_565 ?
F5 F2 C35 F3 -123.8(16) 7_565 . . . ?
F5 F2 C35 F3 -134.3(14) 7_565 . . 7_565 ?
F5 F2 C35 F5 -9.3(6) 7_565 . . . ?
F5 F2 C35 C69 111.8(12) 7_565 . . . ?
F5 F5 C35 F2 13.9(9) 7_565 . . . ?
F5 F5 C35 F2 165.4(9) 7_565 . . 7_565 ?
F5 F5 C35 F3 71.5(9) 7_565 . . 7_565 ?
F5 F5 C35 F3 127.1(12) 7_565 . . . ?
F5 F5 C35 C69 -99.4(6) 7_565 . . . ?
F5 C35 C69 O2 158.6(7) 7_565 . . . ?
F5 C35 C69 O2 -158.6(7) . . . . ?
F5 C35 C69 O3 -21.4(7) 7_565 . . . ?
F5 C35 C69 O3 21.4(7) . . . . ?
O5 C21 C45 F6 -158.1(12) . . . 7_575 ?
O5 C21 C45 F6 -33.5(19) . . . . ?
O5 C21 C45 F6 33.5(19) 7_575 . . 7_575 ?
O5 C21 C45 F6 158.1(12) 7_575 . . . ?
O5 C21 C45 F7 -84.2(13) 7_575 . . . ?
O5 C21 C45 F7 84.2(13) . . . . ?
N1 C1 C4 C6 0.0 . . . . ?
C1 N1 C10 C8 0.0 . . . . ?
C1 C4 C6 C8 0.0 . . . . ?
C1 C4 C6 C48 -178.3(5) . . . . ?
C4 C6 C8 C10 0.0 . . . . ?
C4 C6 C48 C46 -147.7(3) . . . . ?
C4 C6 C48 C50 31.8(5) . . . . ?
C6 C8 C10 N1 0.0 . . . . ?
C6 C48 C50 C52 -179.5(5) . . . . ?
C8 C6 C48 C46 34.0(5) . . . . ?
C8 C6 C48 C50 -146.5(3) . . . . ?
C10 N1 C1 C4 0.0 . . . . ?
N3 C32 C34 C36 0.0 . . . . ?
C32 N3 C40 C38 0.0 . . . . ?
C32 C34 C36 C38 0.0 . . . . ?
C32 C34 C36 C68 178.2(7) . . . . ?
C34 C36 C38 C40 0.0 . . . . ?
C34 C36 C68 C70 -149.6(4) . . . . ?
C34 C36 C68 C19 28.6(7) . . . . ?
C36 C38 C40 N3 0.0 . . . . ?
C36 C68 C70 C71 178.3(6) . . . . ?
C36 C68 C19 C37 -178.3(6) . . . . ?
C38 C36 C68 C70 28.5(7) . . . . ?
C38 C36 C68 C19 -153.2(4) . . . . ?
C40 N3 C32 C34 0.0 . . . . ?
N4 C12 C14 C16 0.0 . . . . ?
C12 N4 C20 C18 0.0 . . . . ?
C12 C14 C16 C18 0.0 . . . . ?
C12 C14 C16 C9 176.0(5) . . . . ?
C14 C16 C18 C20 0.0 . . . . ?
C14 C16 C9 C71 155.6(3) . . . . ?
C14 C16 C9 C37 -25.3(6) . . . . ?
C16 C18 C20 N4 0.0 . . . . ?
C16 C9 C37 C19 -179.1(6) . . . . ?
C18 C16 C9 C71 -28.3(6) . . . . ?
C18 C16 C9 C37 150.8(4) . . . . ?
C20 N4 C12 C14 0.0 . . . . ?
N5 C2 C65 C29 -8(2) . . . . ?
N6 C22 C24 C26 0.0 . . . . ?
C22 N6 C30 C28 0.0 . . . . ?
C22 C24 C26 C28 0.0 . . . . ?
C22 C24 C26 C42 176.7(5) . . . . ?
C24 C26 C28 C30 0.0 . . . . ?
C24 C26 C42 C44 -30.2(6) . . . . ?
C24 C26 C42 C52 149.8(3) . . . . ?
C26 C28 C30 N6 0.0 . . . . ?
C26 C42 C44 C46 180.0(5) . . . . ?
C26 C42 C52 C50 -180.0(5) . . . . ?
C28 C26 C42 C44 146.5(3) . . . . ?
C28 C26 C42 C52 -33.5(5) . . . . ?
C30 N6 C22 C24 0.0 . . . . ?
C2 N5 C2 C65 3.6(15) 7_565 . . . ?
C7 C29 C65 C2 -164.3(17) . . . . ?
C13 C23 C27 C17 -86.4(11) . . . . ?
C13 C23 C27 C17 86.4(11) . . . 7_565 ?
C13 C23 C47 C51 0.000(1) . . . . ?
C23 C13 C25 N2 0.000(1) . . . . ?
C23 C47 C51 N2 0.000(1) . . . . ?
C25 N2 C51 C47 0.000(1) . . . . ?
C25 C13 C23 C27 180.000(1) . . . . ?
C25 C13 C23 C47 0.000(1) . . . . ?
C27 C17 C67 C7 -1.6(15) . . . . ?
C27 C23 C47 C51 180.000(1) . . . . ?
C29 C7 C67 C17 172.6(19) . . . . ?
C42 C26 C28 C30 -176.7(5) . . . . ?
C42 C44 C46 C48 0.0 . . . . ?
C44 C42 C52 C50 0.0 . . . . ?
C44 C46 C48 C6 179.5(5) . . . . ?
C44 C46 C48 C50 0.0 . . . . ?
C46 C48 C50 C52 0.0 . . . . ?
C48 C6 C8 C10 178.3(5) . . . . ?
C48 C50 C52 C42 0.0 . . . . ?
C52 C42 C44 C46 0.0 . . . . ?
C47 C23 C27 C17 -93.6(11) . . . 7_565 ?
C47 C23 C27 C17 93.6(11) . . . . ?
C51 N2 C25 C13 0.000(1) . . . . ?
C65 C29 C65 C2 13(4) 7_565 . . . ?
C67 C7 C29 C65 -1(3) 7_565 . . . ?
C67 C7 C29 C65 177.5(17) . . . . ?
C67 C7 C29 C65 1(3) . . . 7_565 ?
C67 C7 C29 C65 -177.5(17) 7_565 . . 7_565 ?
C67 C7 C67 C17 -9.1(19) 7_565 . . . ?
C67 C17 C27 C17 12.3(18) . . . 7_565 ?
C67 C17 C27 C23 -174.8(16) . . . . ?
C68 C36 C38 C40 -178.2(7) . . . . ?
C68 C70 C71 C9 0.0 . . . . ?
C70 C68 C19 C37 0.0 . . . . ?
C70 C71 C9 C16 179.1(6) . . . . ?
C70 C71 C9 C37 0.0 . . . . ?
C71 C9 C37 C19 0.0 . . . . ?
C9 C16 C18 C20 -176.0(5) . . . . ?
C9 C37 C19 C68 0.0 . . . . ?
C19 C68 C70 C71 0.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1136 electrons were 
found in a volume of 4932Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[C4H9NO] per formula unit 
which account for 1152 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.935 0.500 2466.5 568.0 '4 CF3COO,8 C4H9NO'
2 0.500 -0.280 0.000 2466.5 568.0 '4 CF3COO,8 C4H9NO'

_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_Cu6-tppa
_database_code_depnum_ccdc_archive 'CCDC 2400574'
loop_
_audit_author_name
_audit_author_address
'Jin Sakai'
;Tokyo University of Sciene
Japan
;
_audit_update_record             
;
2024-11-05 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_audit_creation_date             2024-05-06
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3

# start Validation Reply Form
_vrf_PLAT026_pa-3                
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ....... 29% Check 
RESPONSE: There are many weak reflections due to the presence of a superlattice.
;
_vrf_PLAT341_pa-3                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............  0.02332 Ang.  
RESPONSE:  Poor data quality in context with large symetric unit
in the lattice.
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H84 Cu6 N8 S4, 10.5[C4H9NO]'
_chemical_formula_sum            'C124 H178.50 Cu6 N18.50 O10.50 S4'
_chemical_formula_weight         2605.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHCuSONF
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'
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      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y+1/2, -z, x+1/2'
'z+1/2, -x+1/2, -y'
'-y, z+1/2, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'y-1/2, z, -x-1/2'
'-z-1/2, x-1/2, y'
'y, -z-1/2, x-1/2'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y-1/2, z-1/2, x'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   30.9370(4)
_cell_length_b                   30.9370(4)
_cell_length_c                   30.9370(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     29609.8(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2436
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.3270
_cell_measurement_theta_min      3.1820
_shelx_estimated_absorpt_T_max   0.764
_shelx_estimated_absorpt_T_min   0.764
_exptl_absorpt_coefficient_mu    1.901
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.107a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_colour_primary    Yellow
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10992
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20402
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        63.818
_diffrn_reflns_theta_max         63.818
_diffrn_reflns_theta_min         4.287
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     46.00 111.00   0.50   24.60    --   54.83  73.00 154.00  130
  2  ω     25.00  60.00   0.50   24.60    --  109.67 -48.00-151.00   70
  3  ω     21.00  51.00   0.50   24.60    --  109.67 -40.00  92.00   60
  4  ω     42.00  68.00   0.50    6.15    --    0.00-125.00 -88.00   52
  5  ω     22.00  48.00   0.50   24.60    --  109.67 -37.00-120.00   52
  6  ω     25.00  60.00   0.50   24.60    --  109.67 -50.00-180.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0493938000
_diffrn_orient_matrix_UB_12      -0.0065756000
_diffrn_orient_matrix_UB_13      -0.0001394000
_diffrn_orient_matrix_UB_21      0.0037549000
_diffrn_orient_matrix_UB_22      0.0285687000
_diffrn_orient_matrix_UB_23      -0.0406221000
_diffrn_orient_matrix_UB_31      0.0054070000
_diffrn_orient_matrix_UB_32      0.0402241000
_diffrn_orient_matrix_UB_33      0.0287837000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1863
_reflns_number_total             7963
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.107a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.107a 64-bit (release 07-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.107a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         7963
_refine_ls_number_restraints     305
_refine_ls_R_factor_all          0.2063
_refine_ls_R_factor_gt           0.1048
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+150.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.2430
_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
 S1-C12
 1.9 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
5.a Me refined with riding coordinates:
 C15(H15A,H15B,H15C)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C11(H11), C10(H10), C18(H18), C19(H19), C21(H21), C22(H22),
 C5(H5), C6(H6), C2(H2), C3(H3), C28(H28), C27(H27), C25(H25), C24(H24)
5.c Fitted hexagon refined as free rotating group:
 N1(C9,C8,C7,C11,C10), N3(C18,C19,C20,C21,C22), C4(C5,C6,C1,C2,C3), C23(C28,
 C27,C26,C25,C24)
5.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.67074(11) 0.73977(14) 0.21309(12) 0.2949(18) Uani 1 1 d . U . . .
Cu2 Cu 0.77445(11) 0.69245(11) 0.21455(10) 0.2602(16) Uani 1 1 d . U . . .
S1 S 0.6980(3) 0.8020(3) 0.1980(3) 0.319(5) Uani 1 3 d DS TU P . .
S2 S 0.7110(2) 0.6917(2) 0.2452(2) 0.280(3) Uani 1 1 d . U . . .
N1 N 0.6107(4) 0.7280(4) 0.1986(6) 0.290(5) Uani 1 1 d G U . . .
C9 C 0.6015(5) 0.7106(5) 0.1582(5) 0.288(6) Uani 1 1 d G U . . .
H9 H 0.623744 0.705617 0.138554 0.345 Uiso 1 1 calc R U . . .
C8 C 0.5591(6) 0.7005(4) 0.1472(4) 0.275(6) Uani 1 1 d G U . . .
H8 H 0.553000 0.688862 0.120165 0.330 Uiso 1 1 calc R U . . .
C7 C 0.5260(4) 0.7079(5) 0.1765(6) 0.258(5) Uani 1 1 d G U . . .
C11 C 0.5351(5) 0.7253(5) 0.2169(5) 0.267(6) Uani 1 1 d G U . . .
H11 H 0.512933 0.730262 0.236575 0.320 Uiso 1 1 calc R U . . .
C10 C 0.5775(6) 0.7354(4) 0.2279(4) 0.283(6) Uani 1 1 d G U . . .
H10 H 0.583677 0.747018 0.254966 0.339 Uiso 1 1 calc R U . . .
N2 N 0.3605(6) 0.6395(6) 0.1395(6) 0.268(8) Uani 1 3 d S TU P . .
N3 N 0.8010(4) 0.6392(4) 0.1889(5) 0.257(5) Uani 1 1 d G U . . .
C18 C 0.7961(4) 0.6298(4) 0.1453(5) 0.256(6) Uani 1 1 d G U . . .
H18 H 0.778549 0.647161 0.128046 0.307 Uiso 1 1 calc R U . . .
C19 C 0.8174(5) 0.5946(5) 0.1273(3) 0.249(6) Uani 1 1 d G U . . .
H19 H 0.814171 0.588376 0.098062 0.298 Uiso 1 1 calc R U . . .
C20 C 0.8436(4) 0.5687(4) 0.1530(5) 0.236(5) Uani 1 1 d G U . . .
C21 C 0.8485(4) 0.5781(4) 0.1967(5) 0.238(5) Uani 1 1 d G U . . .
H21 H 0.866049 0.560735 0.213888 0.285 Uiso 1 1 calc R U . . .
C22 C 0.8272(4) 0.6133(5) 0.2146(3) 0.242(6) Uani 1 1 d G U . . .
H22 H 0.830428 0.619520 0.243872 0.291 Uiso 1 1 calc R U . . .
N4 N 0.9239(6) 0.4239(6) 0.0761(6) 0.256(8) Uani 1 3 d S TU P . .
C4 C 0.4821(3) 0.6946(4) 0.1674(6) 0.245(5) Uani 1 1 d G U . . .
C5 C 0.4543(6) 0.6827(4) 0.2006(4) 0.252(6) Uani 1 1 d G U . . .
H5 H 0.462812 0.686101 0.229261 0.303 Uiso 1 1 calc R U . . .
C6 C 0.4138(5) 0.6658(4) 0.1911(5) 0.260(6) Uani 1 1 d G U . . .
H6 H 0.395238 0.657779 0.213283 0.312 Uiso 1 1 calc R U . . .
C1 C 0.4011(4) 0.6607(4) 0.1482(6) 0.261(6) Uani 1 1 d G U . . .
C2 C 0.4289(6) 0.6726(4) 0.1150(4) 0.258(6) Uani 1 1 d G U . . .
H2 H 0.420433 0.669261 0.086380 0.310 Uiso 1 1 calc R U . . .
C3 C 0.4694(5) 0.6896(4) 0.1246(5) 0.249(6) Uani 1 1 d G U . . .
H3 H 0.488007 0.697582 0.102358 0.299 Uiso 1 1 calc R U . . .
C12 C 0.6626(6) 0.8374(6) 0.1626(6) 0.337(9) Uani 1 3 d DS TU P . .
C13 C 0.6550(9) 0.8148(7) 0.1211(7) 0.357(11) Uani 1 1 d . U . . .
H13A H 0.633021 0.793213 0.124999 0.535 Uiso 1 1 calc R U . . .
H13B H 0.681246 0.801299 0.111705 0.535 Uiso 1 1 calc R U . . .
H13C H 0.645628 0.835306 0.099761 0.535 Uiso 1 1 calc R U . . .
C14 C 0.6851(10) 0.6369(10) 0.2432(12) 0.310(6) Uani 1 1 d . U . . .
C15 C 0.6412(7) 0.6409(8) 0.2676(8) 0.345(10) Uani 1 1 d . U . . .
H15A H 0.646273 0.651325 0.296398 0.517 Uiso 1 1 calc R U . . .
H15B H 0.622708 0.660665 0.252522 0.517 Uiso 1 1 calc R U . . .
H15C H 0.627589 0.613000 0.269014 0.517 Uiso 1 1 calc R U . . .
C16 C 0.7133(7) 0.6088(7) 0.2753(8) 0.314(9) Uani 1 1 d . U . . .
H16A H 0.741911 0.605549 0.263824 0.471 Uiso 1 1 calc R U . . .
H16B H 0.700260 0.580897 0.278833 0.471 Uiso 1 1 calc R U . . .
H16C H 0.714799 0.623060 0.302889 0.471 Uiso 1 1 calc R U . . .
C17 C 0.6796(7) 0.6201(7) 0.1963(9) 0.329(9) Uani 1 1 d . U . . .
H17A H 0.663429 0.640757 0.179769 0.494 Uiso 1 1 calc R U . . .
H17B H 0.664520 0.593019 0.196729 0.494 Uiso 1 1 calc R U . . .
H17C H 0.707587 0.616171 0.183425 0.494 Uiso 1 1 calc R U . . .
C23 C 0.8637(4) 0.5312(4) 0.1328(6) 0.243(5) Uani 1 1 d G U . . .
C28 C 0.8805(4) 0.4986(6) 0.1588(3) 0.244(6) Uani 1 1 d G U . . .
H28 H 0.878259 0.500544 0.188703 0.292 Uiso 1 1 calc R U . . .
C27 C 0.9007(4) 0.4631(4) 0.1401(5) 0.251(6) Uani 1 1 d G U . . .
H27 H 0.911908 0.441256 0.157458 0.301 Uiso 1 1 calc R U . . .
C26 C 0.9041(4) 0.4601(4) 0.0954(6) 0.249(6) Uani 1 1 d G U . . .
C25 C 0.8873(4) 0.4927(6) 0.0694(3) 0.255(6) Uani 1 1 d G U . . .
H25 H 0.889554 0.490748 0.039468 0.306 Uiso 1 1 calc R U . . .
C24 C 0.8671(4) 0.5282(4) 0.0881(5) 0.247(6) Uani 1 1 d G U . . .
H24 H 0.855904 0.550037 0.070712 0.296 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 2.153(7) . ?
Cu1 S2 2.178(8) . ?
Cu1 N1 1.945(10) . ?
Cu2 S2 2.197(7) 4_664 ?
Cu2 S2 2.180(7) . ?
Cu2 N3 2.004(10) . ?
S1 C12 1.90(3) . ?
S2 C14 1.88(3) . ?
N1 C9 1.3900 . ?
N1 C10 1.3900 . ?
C9 H9 0.9300 . ?
C9 C8 1.3900 . ?
C8 H8 0.9300 . ?
C8 C7 1.3900 . ?
C7 C11 1.3900 . ?
C7 C4 1.445(13) . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C10 H10 0.9300 . ?
N2 C1 1.444(15) 7_564 ?
N2 C1 1.444(11) . ?
N2 C1 1.444(19) 6_655 ?
N3 C18 1.3900 . ?
N3 C22 1.3900 . ?
C18 H18 0.9300 . ?
C18 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C20 C23 1.459(12) . ?
C21 H21 0.9300 . ?
C21 C22 1.3900 . ?
C22 H22 0.9300 . ?
N4 C26 1.410(10) . ?
N4 C26 1.410(16) 9_556 ?
N4 C26 1.410(15) 8_645 ?
C4 C5 1.3900 . ?
C4 C3 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C1 1.3900 . ?
C1 C2 1.3900 . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
C12 C13 1.48(2) . ?
C12 C13 1.48(2) 5_566 ?
C12 C13 1.48(2) 4_664 ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.56(3) . ?
C14 C16 1.58(3) . ?
C14 C17 1.55(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C23 C28 1.3900 . ?
C23 C24 1.3900 . ?
C28 H28 0.9300 . ?
C28 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C26 1.3900 . ?
C26 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C24 1.3900 . ?
C24 H24 0.9300 . ?

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 119.0(4) . . ?
N1 Cu1 S1 119.5(5) . . ?
N1 Cu1 S2 121.5(5) . . ?
S2 Cu2 S2 117.3(4) . 4_664 ?
N3 Cu2 S2 120.5(4) . 4_664 ?
N3 Cu2 S2 122.1(4) . . ?
Cu1 S1 Cu1 104.0(4) . 4_664 ?
Cu1 S1 Cu1 104.0(4) 5_566 4_664 ?
Cu1 S1 Cu1 104.0(4) . 5_566 ?
C12 S1 Cu1 114.5(3) . 4_664 ?
C12 S1 Cu1 114.5(3) . . ?
C12 S1 Cu1 114.5(3) . 5_566 ?
Cu1 S2 Cu2 96.0(3) . 5_566 ?
Cu1 S2 Cu2 108.0(3) . . ?
Cu2 S2 Cu2 109.4(3) . 5_566 ?
C14 S2 Cu1 111.0(11) . . ?
C14 S2 Cu2 112.3(11) . . ?
C14 S2 Cu2 118.7(12) . 5_566 ?
C9 N1 Cu1 118.4(12) . . ?
C9 N1 C10 120.0 . . ?
C10 N1 Cu1 121.6(12) . . ?
N1 C9 H9 120.0 . . ?
N1 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C7 C11 120.0 . . ?
C8 C7 C4 121.3(16) . . ?
C11 C7 C4 118.6(16) . . ?
C7 C11 H11 120.0 . . ?
C10 C11 C7 120.0 . . ?
C10 C11 H11 120.0 . . ?
N1 C10 H10 120.0 . . ?
C11 C10 N1 120.0 . . ?
C11 C10 H10 120.0 . . ?
C1 N2 C1 118.3(10) . 6_655 ?
C1 N2 C1 118.3(13) . 7_564 ?
C1 N2 C1 118.3(9) 6_655 7_564 ?
C18 N3 Cu2 120.7(11) . . ?
C18 N3 C22 120.0 . . ?
C22 N3 Cu2 119.1(11) . . ?
N3 C18 H18 120.0 . . ?
N3 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C23 117.6(15) . . ?
C21 C20 C19 120.0 . . ?
C21 C20 C23 122.4(15) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
N3 C22 H22 120.0 . . ?
C21 C22 N3 120.0 . . ?
C21 C22 H22 120.0 . . ?
C26 N4 C26 119.9(2) 8_645 9_556 ?
C26 N4 C26 119.9(9) 8_645 . ?
C26 N4 C26 119.9(8) 9_556 . ?
C5 C4 C7 120.7(16) . . ?
C5 C4 C3 120.0 . . ?
C3 C4 C7 118.9(16) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 C5 120.0 . . ?
C1 C6 H6 120.0 . . ?
C6 C1 N2 118.4(16) . . ?
C6 C1 C2 120.0 . . ?
C2 C1 N2 121.4(17) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C13 C12 S1 108.7(17) 5_566 . ?
C13 C12 S1 108.7(17) 4_664 . ?
C13 C12 S1 108.7(17) . . ?
C13 C12 C13 110.2(16) . 5_566 ?
C13 C12 C13 110.2(16) . 4_664 ?
C13 C12 C13 110.2(16) 4_664 5_566 ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 S2 107(2) . . ?
C15 C14 C16 103(3) . . ?
C16 C14 S2 104(2) . . ?
C17 C14 S2 112(2) . . ?
C17 C14 C15 113(3) . . ?
C17 C14 C16 118(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C28 C23 C20 119.3(15) . . ?
C28 C23 C24 120.0 . . ?
C24 C23 C20 120.7(15) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C26 N4 120.4(17) . . ?
C25 C26 N4 119.6(16) . . ?
C25 C26 C27 120.0 . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?

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
Cu1 S1 C12 C13 -60.1(12) . . . . ?
Cu1 S1 C12 C13 59.9(12) 5_566 . . 4_664 ?
Cu1 S1 C12 C13 -60.1(12) 5_566 . . 5_566 ?
Cu1 S1 C12 C13 179.9(12) 5_566 . . . ?
Cu1 S1 C12 C13 -60.1(12) 4_664 . . 4_664 ?
Cu1 S1 C12 C13 59.9(12) 4_664 . . . ?
Cu1 S1 C12 C13 179.9(12) 4_664 . . 5_566 ?
Cu1 S1 C12 C13 179.9(12) . . . 4_664 ?
Cu1 S1 C12 C13 59.9(12) . . . 5_566 ?
Cu1 S2 C14 C15 -61(2) . . . . ?
Cu1 S2 C14 C16 -169.1(17) . . . . ?
Cu1 S2 C14 C17 63(2) . . . . ?
Cu1 N1 C9 C8 178.1(9) . . . . ?
Cu1 N1 C10 C11 -178.0(10) . . . . ?
Cu2 S2 C14 C15 49(3) 5_566 . . . ?
Cu2 S2 C14 C15 177.9(18) . . . . ?
Cu2 S2 C14 C16 -59(2) 5_566 . . . ?
Cu2 S2 C14 C16 70(2) . . . . ?
Cu2 S2 C14 C17 -58(2) . . . . ?
Cu2 S2 C14 C17 172.4(17) 5_566 . . . ?
Cu2 N3 C18 C19 175.0(8) . . . . ?
Cu2 N3 C22 C21 -175.1(8) . . . . ?
N1 C9 C8 C7 0.0 . . . . ?
C9 N1 C10 C11 0.0 . . . . ?
C9 C8 C7 C11 0.0 . . . . ?
C9 C8 C7 C4 -175.0(14) . . . . ?
C8 C7 C11 C10 0.0 . . . . ?
C8 C7 C4 C5 149.3(9) . . . . ?
C8 C7 C4 C3 -24.0(14) . . . . ?
C7 C11 C10 N1 0.0 . . . . ?
C7 C4 C5 C6 -173.2(13) . . . . ?
C7 C4 C3 C2 173.4(13) . . . . ?
C11 C7 C4 C5 -25.8(14) . . . . ?
C11 C7 C4 C3 160.9(7) . . . . ?
C10 N1 C9 C8 0.0 . . . . ?
N2 C1 C2 C3 -174.5(16) . . . . ?
N3 C18 C19 C20 0.0 . . . . ?
C18 N3 C22 C21 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C18 C19 C20 C23 177.4(11) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C19 C20 C23 C28 -163.3(7) . . . . ?
C19 C20 C23 C24 18.2(12) . . . . ?
C20 C21 C22 N3 0.0 . . . . ?
C20 C23 C28 C27 -178.5(12) . . . . ?
C20 C23 C24 C25 178.5(12) . . . . ?
C21 C20 C23 C28 14.1(13) . . . . ?
C21 C20 C23 C24 -164.4(7) . . . . ?
C22 N3 C18 C19 0.0 . . . . ?
N4 C26 C25 C24 179.1(16) . . . . ?
C4 C7 C11 C10 175.1(13) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 C6 C1 N2 174.7(16) . . . . ?
C5 C6 C1 C2 0.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C1 N2 C1 C6 -49(4) 7_564 . . . ?
C1 N2 C1 C6 157(2) 6_655 . . . ?
C1 N2 C1 C2 -29(4) 6_655 . . . ?
C1 N2 C1 C2 125(2) 7_564 . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C23 C20 C21 C22 -177.3(12) . . . . ?
C23 C28 C27 C26 0.0 . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C28 C27 C26 N4 -179.1(16) . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C26 N4 C26 C27 136(2) 8_645 . . . ?
C26 N4 C26 C27 -37(4) 9_556 . . . ?
C26 N4 C26 C25 -43(4) 8_645 . . . ?
C26 N4 C26 C25 144(3) 9_556 . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C24 C23 C28 C27 0.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 3968 electrons were 
found in a volume of 17694Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
10.5[C4H9NO] per formula unit 
which account for 4032 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.447 -0.504 -0.522 17494.2 3968.3 '84 C4H9NO'
2 0.193 0.193 0.193 24.6 0.0 ?
3 0.193 0.307 0.693 24.6 0.0 ?
4 0.307 0.693 0.193 24.6 0.0 ?
5 0.307 0.807 0.693 24.6 0.0 ?
6 0.693 0.193 0.307 24.6 0.0 ?
7 0.693 0.307 0.807 24.6 0.0 ?
8 0.807 0.693 0.307 24.6 0.0 ?
9 0.807 0.807 0.807 24.6 0.0 ?

_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 1.124
_oxdiff_exptl_absorpt_empirical_full_min 0.858
####################################################################### 
# 
# 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_Cu7-tpbt
_database_code_depnum_ccdc_archive 'CCDC 2400575'
loop_
_audit_author_name
_audit_author_address
'Jin Sakai'
;Tokyo University of Sciene
Japan
;
_audit_update_record             
;
2024-11-05 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_audit_creation_date             2024-10-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C68 H72 Cu7 F6 N12 O10 S4, C4 H9 N O, 1[CF3COO], 2[C4H9NO]'
_chemical_formula_sum            'C82 H99 Cu7 F9 N15 O15 S4'
_chemical_formula_weight         2278.78
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   40.186(2)
_cell_length_b                   17.9336(10)
_cell_length_c                   43.303(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.171(2)
_cell_angle_gamma                90
_cell_volume                     29651(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9320
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      21.58
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.853
_shelx_estimated_absorpt_T_min   0.853
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0869 before and 0.0766 after correction.
The Ratio of minimum to maximum transmission is 0.8841.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_colour_primary    Yellow
_exptl_crystal_density_diffrn    1.021
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9312
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1258
_diffrn_reflns_av_unetI/netI     0.0867
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            163726
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.090
_diffrn_reflns_theta_max         25.090
_diffrn_reflns_theta_min         1.898
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14537
_reflns_number_total             26252
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.301
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         26252
_refine_ls_number_restraints     954
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0791
_refine_ls_restrained_S_all      1.089
_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)+(0.1426P)²+8.6547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2368
_refine_ls_wR_factor_ref         0.2649
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 F3-C71 = F5-C71 = F2-C71
 1.35 with sigma of 0.01
 F5-F3 = F3-F2
 2.2 with sigma of 0.02
 F5-F2
 2.2 with sigma of 0.02
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(O9) = Uanis(O7)
4.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), N7(H7), N8(H8), N10(H10), N11(H11), C7(H7A), C8(H8A),
 C10(H10A), C11(H11A), C19(H19), C21(H21), C22(H22), C26(H26), C28(H28),
 C30(H30), C32(H32), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50),
 C58(H58), C59(H59), C60(H60), C62(H62), C68(H68), C72(H72)
4.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C15(H15A,H15B,H15C), C25(H25A,H25B,H25C), C31(H31A,H31B,
 H31C), C43(H43A,H43B,H43C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C57(H57A,
 H57B,H57C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C67(H67A,H67B,H67C),
 C70(H70A,H70B,H70C), C17(H17A,H17B,H17C), C33(H33A,H33B,H33C), C69(H69A,H69B,
 H69C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.44302(2) 0.65493(5) 0.61408(2) 0.0578(2) Uani 1 1 d . U . . .
Cu2 Cu 0.47923(2) 0.81089(5) 0.61604(2) 0.0708(3) Uani 1 1 d . U . . .
Cu3 Cu 0.55078(3) -0.14153(6) 0.84538(2) 0.0889(4) Uani 1 1 d . U . . .
Cu4 Cu 0.85900(2) 1.23258(5) 0.59296(2) 0.0597(2) Uani 1 1 d . U . . .
Cu5 Cu 0.91613(2) 0.22720(6) 0.66234(2) 0.0751(3) Uani 1 1 d . U . . .
Cu6 Cu 0.89120(2) 0.40567(5) 0.61468(2) 0.0648(3) Uani 1 1 d . U . . .
Cu7 Cu 0.58950(2) 0.18264(5) 0.44148(2) 0.0665(3) Uani 1 1 d . U . . .
S1 S 0.93834(4) 0.39743(9) 0.59839(3) 0.0499(4) Uani 1 1 d . U . . .
S2 S 0.46838(4) 0.73638(10) 0.65367(4) 0.0557(4) Uani 1 1 d . U . . .
S3 S 0.40237(5) 0.70098(10) 0.57252(4) 0.0616(5) Uani 1 1 d . U . . .
S4 S 0.87578(4) 0.30731(10) 0.63692(4) 0.0551(4) Uani 1 1 d . U . . .
F1 F 0.78938(15) 1.4336(3) 0.50851(15) 0.130(2) Uani 1 1 d . U . . .
F2 F 0.8716(2) 0.0358(6) 0.7160(3) 0.269(5) Uani 1 1 d D U . . .
F3 F 0.9151(3) 0.0546(5) 0.75608(17) 0.226(4) Uani 1 1 d D U . . .
F4 F 0.76853(14) 1.3258(4) 0.49933(15) 0.138(2) Uani 1 1 d . U . . .
F5 F 0.9273(4) 0.0019(6) 0.7178(3) 0.276(5) Uani 1 1 d D U . . .
F6 F 0.80648(17) 1.3596(4) 0.47911(12) 0.135(2) Uani 1 1 d . U . . .
O1 O 0.85543(11) 1.3681(3) 0.53839(10) 0.0563(11) Uani 1 1 d . U . . .
O2 O 0.74248(14) 0.6146(4) 0.56479(18) 0.113(2) Uani 1 1 d . U . . .
O3 O 0.71389(13) 0.9866(3) 0.57434(16) 0.0916(18) Uani 1 1 d . U . . .
O4 O 0.81894(11) 1.2912(3) 0.55383(11) 0.0636(12) Uani 1 1 d . U . . .
O6 O 0.54759(14) -0.0355(3) 0.68890(10) 0.0684(13) Uani 1 1 d . U . . .
O7 O 0.9093(2) 0.1229(5) 0.68119(18) 0.1296(17) Uani 1 1 d . U . . .
O8 O 0.59161(14) 0.0815(3) 0.60065(11) 0.0733(14) Uani 1 1 d . U . . .
O9 O 0.9146(2) 0.1854(5) 0.72595(18) 0.1296(17) Uani 1 1 d . U . . .
O10 O 0.47990(17) 0.2826(3) 0.66924(13) 0.0898(17) Uani 1 1 d . U . . .
O11 O 0.62657(13) 0.7013(3) 0.57207(16) 0.0851(16) Uani 1 1 d . U . . .
N1 N 0.50851(15) 0.3423(3) 0.63897(12) 0.0560(12) Uani 1 1 d . U . . .
H1 H 0.525824 0.337438 0.631435 0.067 Uiso 1 1 calc R U . . .
N2 N 0.57792(17) 0.1676(4) 0.48362(13) 0.0747(16) Uani 1 1 d . U . . .
N4 N 0.54838(14) 0.1527(3) 0.56804(10) 0.0545(12) Uani 1 1 d . U . . .
H4 H 0.528682 0.173402 0.566687 0.065 Uiso 1 1 calc R U . . .
N5 N 0.86408(16) 0.4993(3) 0.60983(19) 0.0802(16) Uani 1 1 d . U . . .
N6 N 0.46087(15) 0.5515(3) 0.62062(12) 0.0573(12) Uani 1 1 d . U . . .
N7 N 0.62668(15) 0.8073(3) 0.60292(17) 0.0725(15) Uani 1 1 d . U . . .
H7 H 0.639865 0.842970 0.613125 0.087 Uiso 1 1 calc R U . . .
N8 N 0.54747(15) 0.0512(3) 0.72743(11) 0.0566(13) Uani 1 1 d . U . . .
H8 H 0.548763 0.098261 0.731354 0.068 Uiso 1 1 calc R U . . .
N9 N 0.52493(17) 0.8080(4) 0.60898(18) 0.0781(15) Uani 1 1 d . U . . .
N10 N 0.77020(14) 0.9542(3) 0.60246(14) 0.0615(13) Uani 1 1 d . U . . .
H10 H 0.782466 0.919563 0.614484 0.074 Uiso 1 1 calc R U . . .
N11 N 0.78895(15) 0.6662(4) 0.60133(18) 0.0844(18) Uani 1 1 d . U . . .
H11 H 0.795969 0.705820 0.612672 0.101 Uiso 1 1 calc R U . . .
N12 N 0.82733(14) 1.1457(3) 0.59514(13) 0.0641(14) Uani 1 1 d . U . . .
N13 N 0.54717(16) -0.0801(3) 0.80697(12) 0.0636(13) Uani 1 1 d . U . . .
C1 C 0.54170(16) 0.0923(3) 0.67289(13) 0.0464(12) Uani 1 1 d . U . . .
C2 C 0.8098(2) 0.3588(6) 0.6311(2) 0.102(3) Uani 1 1 d . U . . .
H2A H 0.816603 0.405437 0.624061 0.152 Uiso 1 1 calc R U . . .
H2B H 0.791492 0.367103 0.640633 0.152 Uiso 1 1 calc R U . . .
H2C H 0.801457 0.325891 0.612823 0.152 Uiso 1 1 calc R U . . .
C3 C 0.73378(17) 0.7291(4) 0.5873(2) 0.0703(17) Uani 1 1 d . U . . .
C4 C 0.54737(18) 0.0042(3) 0.75336(13) 0.0527(14) Uani 1 1 d . U . . .
C5 C 0.64084(19) 0.7572(4) 0.5866(2) 0.0715(17) Uani 1 1 d . U . . .
C6 C 0.54574(18) 0.0302(4) 0.69677(13) 0.0527(14) Uani 1 1 d . U . . .
C7 C 0.8655(2) 0.5460(5) 0.6338(2) 0.089(2) Uani 1 1 d . U . . .
H7A H 0.883734 0.541458 0.653207 0.107 Uiso 1 1 calc R U . . .
C8 C 0.53265(17) 0.1989(3) 0.62504(14) 0.0520(14) Uani 1 1 d . U . . .
H8A H 0.529067 0.234412 0.608687 0.062 Uiso 1 1 calc R U . . .
C9 C 0.95044(18) 0.4901(4) 0.58358(15) 0.0625(16) Uani 1 1 d . U . . .
C10 C 0.52412(17) 0.1561(3) 0.67440(13) 0.0506(14) Uani 1 1 d . U . . .
H10A H 0.514616 0.163020 0.691217 0.061 Uiso 1 1 calc R U . . .
C11 C 0.69950(17) 0.7165(4) 0.5862(2) 0.0704(17) Uani 1 1 d . U . . .
H11A H 0.690581 0.668293 0.583957 0.084 Uiso 1 1 calc R U . . .
C12 C 0.82723(18) 1.3362(4) 0.53602(16) 0.0574(15) Uani 1 1 d . U . . .
C13 C 0.7970(2) 1.3637(5) 0.5069(2) 0.086(2) Uani 1 1 d . U . . .
C14 C 0.52023(18) 0.2111(4) 0.65095(14) 0.0554(14) Uani 1 1 d . U . . .
C15 C 0.5333(2) 0.6662(5) 0.6701(2) 0.089(2) Uani 1 1 d . U . . .
H15A H 0.525721 0.615871 0.664281 0.133 Uiso 1 1 calc R U . . .
H15B H 0.556648 0.665831 0.685017 0.133 Uiso 1 1 calc R U . . .
H15C H 0.532832 0.693545 0.650960 0.133 Uiso 1 1 calc R U . . .
C16 C 0.55020(17) 0.1345(4) 0.62346(13) 0.0526(13) Uani 1 1 d . U . . .
C18 C 0.49213(18) 0.4103(4) 0.63403(15) 0.0558(14) Uani 1 1 d . U . . .
C19 C 0.8405(2) 0.6019(4) 0.6310(2) 0.084(2) Uani 1 1 d . U . . .
H19 H 0.842569 0.633675 0.648445 0.100 Uiso 1 1 calc R U . . .
C20 C 0.5008(2) 0.2811(4) 0.65440(15) 0.0606(15) Uani 1 1 d . U . . .
C21 C 0.8385(2) 0.5118(4) 0.5821(2) 0.082(2) Uani 1 1 d . U . . .
H21 H 0.838137 0.483539 0.564014 0.098 Uiso 1 1 calc R U . . .
C22 C 0.55504(16) 0.0806(3) 0.64750(13) 0.0495(13) Uani 1 1 d . U . . .
H22 H 0.567169 0.036989 0.646513 0.059 Uiso 1 1 calc R U . . .
C23 C 0.81414(19) 0.6103(4) 0.6040(2) 0.0788(19) Uani 1 1 d . U . . .
C24 C 0.56597(19) 0.1206(4) 0.59648(15) 0.0568(14) Uani 1 1 d . U . . .
C25 C 0.9835(2) 0.4767(5) 0.5729(2) 0.091(2) Uani 1 1 d . U . . .
H25A H 0.978170 0.441308 0.555456 0.137 Uiso 1 1 calc R U . . .
H25B H 1.002114 0.457731 0.590997 0.137 Uiso 1 1 calc R U . . .
H25C H 0.990703 0.522959 0.565794 0.137 Uiso 1 1 calc R U . . .
C26 C 0.46761(19) 0.4344(4) 0.64842(15) 0.0607(15) Uani 1 1 d . U . . .
H26 H 0.461475 0.404043 0.663207 0.073 Uiso 1 1 calc R U . . .
C27 C 0.7552(2) 0.6648(5) 0.5831(2) 0.085(2) Uani 1 1 d . U . . .
C28 C 0.55116(19) -0.0709(4) 0.75289(15) 0.0591(15) Uani 1 1 d . U . . .
H28 H 0.553836 -0.094989 0.734794 0.071 Uiso 1 1 calc R U . . .
C29 C 0.8410(2) 0.3238(5) 0.6561(2) 0.0793(18) Uani 1 1 d . U . . .
C30 C 0.5445(2) 0.0372(4) 0.78148(14) 0.0633(16) Uani 1 1 d . U . . .
H30 H 0.542775 0.088667 0.782971 0.076 Uiso 1 1 calc R U . . .
C31 C 0.3803(3) 0.5623(5) 0.5503(2) 0.107(3) Uani 1 1 d . U . . .
H31A H 0.400794 0.545030 0.566912 0.160 Uiso 1 1 calc R U . . .
H31B H 0.373704 0.526446 0.532979 0.160 Uiso 1 1 calc R U . . .
H31C H 0.361483 0.568594 0.559272 0.160 Uiso 1 1 calc R U . . .
C32 C 0.50081(19) 0.4603(4) 0.61288(15) 0.0599(15) Uani 1 1 d . U . . .
H32 H 0.517380 0.447325 0.602879 0.072 Uiso 1 1 calc R U . . .
C34 C 0.55946(18) 0.1552(4) 0.54022(14) 0.0550(14) Uani 1 1 d . U . . .
C35 C 0.9090(3) 0.1277(8) 0.7089(2) 0.116(3) Uani 1 1 d . U . . .
C36 C 0.59263(19) 0.1427(4) 0.54051(15) 0.0616(16) Uani 1 1 d . U . . .
H36 H 0.609857 0.130640 0.559826 0.074 Uiso 1 1 calc R U . . .
C37 C 0.8397(2) 1.0911(4) 0.61620(18) 0.0728(19) Uani 1 1 d . U . . .
H37 H 0.862692 1.095700 0.629672 0.087 Uiso 1 1 calc R U . . .
C38 C 0.55091(18) -0.1115(4) 0.78094(15) 0.0587(15) Uani 1 1 d . U . . .
H38 H 0.553530 -0.163025 0.780833 0.070 Uiso 1 1 calc R U . . .
C39 C 0.82187(17) 1.0287(4) 0.61999(16) 0.0615(16) Uani 1 1 d . U . . .
H39 H 0.832361 0.993146 0.635633 0.074 Uiso 1 1 calc R U . . .
C40 C 0.6008(2) 0.1480(4) 0.51196(15) 0.0687(17) Uani 1 1 d . U . . .
H40 H 0.623642 0.137377 0.512534 0.082 Uiso 1 1 calc R U . . .
C41 C 0.8130(2) 0.5634(4) 0.5789(2) 0.0792(19) Uani 1 1 d . U . . .
H41 H 0.794709 0.566853 0.559461 0.095 Uiso 1 1 calc R U . . .
C42 C 0.54435(19) -0.0070(4) 0.80638(14) 0.0641(16) Uani 1 1 d . U . . .
H42 H 0.542038 0.016018 0.824844 0.077 Uiso 1 1 calc R U . . .
C43 C 0.9197(2) 0.5145(4) 0.55612(17) 0.081(2) Uani 1 1 d . U . . .
H43A H 0.899138 0.514686 0.562987 0.122 Uiso 1 1 calc R U . . .
H43B H 0.916268 0.480814 0.538184 0.122 Uiso 1 1 calc R U . . .
H43C H 0.923743 0.563882 0.549496 0.122 Uiso 1 1 calc R U . . .
C44 C 0.79452(17) 1.1364(4) 0.57610(15) 0.0586(16) Uani 1 1 d . U . . .
H44 H 0.785093 1.172871 0.560567 0.070 Uiso 1 1 calc R U . . .
C45 C 0.5505(2) 0.8541(5) 0.6260(2) 0.0816(19) Uani 1 1 d . U . . .
H45 H 0.545289 0.888398 0.639965 0.098 Uiso 1 1 calc R U . . .
C46 C 0.45238(19) 0.5039(4) 0.64059(15) 0.0616(15) Uani 1 1 d . U . . .
H46 H 0.435286 0.518143 0.649747 0.074 Uiso 1 1 calc R U . . .
C47 C 0.5834(2) 0.8529(4) 0.6239(2) 0.0735(18) Uani 1 1 d . U . . .
H47 H 0.600016 0.886109 0.636283 0.088 Uiso 1 1 calc R U . . .
C48 C 0.50813(19) 0.7040(4) 0.68660(17) 0.0673(17) Uani 1 1 d . U . . .
C49 C 0.74700(18) 0.8014(4) 0.59063(18) 0.0652(16) Uani 1 1 d . U . . .
H49 H 0.770404 0.809944 0.592607 0.078 Uiso 1 1 calc R U . . .
C50 C 0.48494(19) 0.5277(4) 0.60712(16) 0.0629(15) Uani 1 1 d . U . . .
H50 H 0.491051 0.559688 0.592876 0.076 Uiso 1 1 calc R U . . .
C51 C 0.9592(2) 0.5428(4) 0.61171(16) 0.075(2) Uani 1 1 d . U . . .
H51A H 0.965812 0.590204 0.605078 0.112 Uiso 1 1 calc R U . . .
H51B H 0.978366 0.523074 0.629088 0.112 Uiso 1 1 calc R U . . .
H51C H 0.939191 0.549061 0.619037 0.112 Uiso 1 1 calc R U . . .
C52 C 0.73582(18) 0.9393(4) 0.58792(19) 0.0694(17) Uani 1 1 d . U . . .
C53 C 0.4958(2) 0.6462(4) 0.70682(17) 0.083(2) Uani 1 1 d . U . . .
H53A H 0.479552 0.669091 0.716132 0.124 Uiso 1 1 calc R U . . .
H53B H 0.515605 0.627775 0.723873 0.124 Uiso 1 1 calc R U . . .
H53C H 0.484520 0.605569 0.693088 0.124 Uiso 1 1 calc R U . . .
C54 C 0.72531(18) 0.8597(4) 0.59097(19) 0.0665(16) Uani 1 1 d . U . . .
C55 C 0.3883(2) 0.6365(5) 0.53711(18) 0.084(2) Uani 1 1 d . U . . .
C56 C 0.78779(17) 1.0198(4) 0.59995(16) 0.0578(15) Uani 1 1 d . U . . .
C57 C 0.3560(2) 0.6673(5) 0.51314(17) 0.093(3) Uani 1 1 d . U . . .
H57A H 0.338310 0.674600 0.523529 0.139 Uiso 1 1 calc R U . . .
H57B H 0.347509 0.633040 0.495392 0.139 Uiso 1 1 calc R U . . .
H57C H 0.361292 0.714229 0.505068 0.139 Uiso 1 1 calc R U . . .
C58 C 0.53468(19) 0.1753(4) 0.51103(14) 0.0655(17) Uani 1 1 d . U . . .
H58 H 0.511470 0.184099 0.509718 0.079 Uiso 1 1 calc R U . . .
C59 C 0.5458(2) 0.1818(5) 0.48425(16) 0.0759(19) Uani 1 1 d . U . . .
H59 H 0.529476 0.197376 0.464969 0.091 Uiso 1 1 calc R U . . .
C60 C 0.5340(2) 0.7589(4) 0.5903(2) 0.0726(17) Uani 1 1 d . U . . .
H60 H 0.517171 0.724898 0.578945 0.087 Uiso 1 1 calc R U . . .
C61 C 0.8550(2) 0.3767(6) 0.6845(2) 0.095(3) Uani 1 1 d . U . . .
H61A H 0.878268 0.362048 0.696889 0.143 Uiso 1 1 calc R U . . .
H61B H 0.840087 0.375019 0.698021 0.143 Uiso 1 1 calc R U . . .
H61C H 0.855359 0.426489 0.676462 0.143 Uiso 1 1 calc R U . . .
C62 C 0.77341(17) 1.0767(4) 0.57764(16) 0.0588(16) Uani 1 1 d . U . . .
H62 H 0.750297 1.074411 0.564249 0.071 Uiso 1 1 calc R U . . .
C63 C 0.4182(3) 0.6291(6) 0.5230(2) 0.116(3) Uani 1 1 d . U . . .
H63A H 0.428538 0.677114 0.522586 0.174 Uiso 1 1 calc R U . . .
H63B H 0.409448 0.609687 0.501328 0.174 Uiso 1 1 calc R U . . .
H63C H 0.435468 0.595686 0.536256 0.174 Uiso 1 1 calc R U . . .
C64 C 0.67877(17) 0.7754(4) 0.5885(2) 0.0681(16) Uani 1 1 d . U . . .
C66 C 0.59256(19) 0.8045(4) 0.6042(2) 0.0697(16) Uani 1 1 d . U . . .
C67 C 0.8308(3) 0.2486(6) 0.6658(3) 0.112(3) Uani 1 1 d . U . . .
H67A H 0.824041 0.216361 0.647217 0.168 Uiso 1 1 calc R U . . .
H67B H 0.811414 0.254385 0.674201 0.168 Uiso 1 1 calc R U . . .
H67C H 0.850279 0.227250 0.682288 0.168 Uiso 1 1 calc R U . . .
C68 C 0.56647(19) 0.7545(4) 0.5865(2) 0.0709(17) Uani 1 1 d . U . . .
H68 H 0.571215 0.719442 0.572622 0.085 Uiso 1 1 calc R U . . .
C70 C 0.5251(2) 0.7703(4) 0.7066(2) 0.084(2) Uani 1 1 d . U . . .
H70A H 0.530541 0.807044 0.692825 0.125 Uiso 1 1 calc R U . . .
H70B H 0.546286 0.754818 0.722878 0.125 Uiso 1 1 calc R U . . .
H70C H 0.509376 0.791286 0.717028 0.125 Uiso 1 1 calc R U . . .
C71 C 0.9055(3) 0.0552(8) 0.7240(3) 0.184(4) Uani 1 1 d D U . . .
C72 C 0.69076(17) 0.8473(4) 0.59089(19) 0.0662(16) Uani 1 1 d . U . . .
H72 H 0.676400 0.886879 0.592407 0.079 Uiso 1 1 calc R U . . .
O5 O 0.5582(2) 0.8231(5) 0.50861(16) 0.122(2) Uani 1 1 d . U . . .
N3 N 0.6105(3) 0.8862(8) 0.5188(3) 0.154(3) Uani 1 1 d . U . . .
C17 C 0.6202(4) 0.8159(9) 0.5005(4) 0.173(5) Uani 1 1 d . U . . .
H17A H 0.637586 0.786236 0.515798 0.260 Uiso 1 1 calc R U . . .
H17B H 0.629136 0.832868 0.483652 0.260 Uiso 1 1 calc R U . . .
H17C H 0.599543 0.786351 0.491170 0.260 Uiso 1 1 calc R U . . .
C33 C 0.5605(3) 0.9416(7) 0.5377(2) 0.137(4) Uani 1 1 d . U . . .
H33A H 0.547480 0.975742 0.521322 0.205 Uiso 1 1 calc R U . . .
H33B H 0.577899 0.968422 0.554250 0.205 Uiso 1 1 calc R U . . .
H33C H 0.544827 0.916995 0.547260 0.205 Uiso 1 1 calc R U . . .
C65 C 0.5794(4) 0.8802(9) 0.5215(3) 0.134(3) Uani 1 1 d . U . . .
C69 C 0.6304(4) 0.9511(9) 0.5289(3) 0.187(6) Uani 1 1 d . U . . .
H69A H 0.654807 0.938359 0.536608 0.280 Uiso 1 1 calc R U . . .
H69B H 0.623804 0.974237 0.546143 0.280 Uiso 1 1 calc R U . . .
H69C H 0.626192 0.984974 0.510968 0.280 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 Cu5 2.9365(13) 3_455 ?
Cu1 S2 2.2409(18) . ?
Cu1 S3 2.1807(18) . ?
Cu1 N6 1.977(5) . ?
Cu2 Cu3 2.4962(13) 2_666 ?
Cu2 S1 2.2157(19) 3_455 ?
Cu2 S2 2.253(2) . ?
Cu2 N9 1.954(6) . ?
Cu3 Cu5 2.7744(16) 4_646 ?
Cu3 Cu6 2.5747(14) 4_646 ?
Cu3 S1 2.4381(17) 4_646 ?
Cu3 S2 2.326(2) 2_646 ?
Cu3 N13 1.962(5) . ?
Cu4 S3 2.259(2) 3 ?
Cu4 S4 2.2525(18) 1_565 ?
Cu4 O4 2.206(4) . ?
Cu4 N12 2.033(6) . ?
Cu5 S2 2.251(2) 3_545 ?
Cu5 S4 2.189(2) . ?
Cu5 O7 2.093(8) . ?
Cu6 S1 2.2231(17) . ?
Cu6 S4 2.1898(19) . ?
Cu6 N5 1.977(6) . ?
Cu7 S1 2.2562(18) 7_656 ?
Cu7 S3 2.226(2) 5_666 ?
Cu7 O1 2.298(4) 7_666 ?
Cu7 N2 2.037(6) . ?
S1 C9 1.898(7) . ?
S2 C48 1.871(7) . ?
S3 C55 1.862(7) . ?
S4 C29 1.858(7) . ?
F1 C13 1.298(10) . ?
F2 C71 1.344(9) . ?
F3 C71 1.320(9) . ?
F4 C13 1.281(10) . ?
F5 C71 1.378(9) . ?
F6 C13 1.373(11) . ?
O1 C12 1.245(8) . ?
O2 C27 1.203(9) . ?
O3 C52 1.232(8) . ?
O4 C12 1.231(8) . ?
O6 C6 1.235(7) . ?
O7 C35 1.209(11) . ?
O8 C24 1.212(8) . ?
O9 C35 1.248(13) . ?
O10 C20 1.206(8) . ?
O11 C5 1.226(9) . ?
N1 H1 0.8600 . ?
N1 C18 1.370(8) . ?
N1 C20 1.370(8) . ?
N2 C40 1.330(9) . ?
N2 C59 1.324(9) . ?
N4 H4 0.8600 . ?
N4 C24 1.343(8) . ?
N4 C34 1.409(7) . ?
N5 C7 1.321(10) . ?
N5 C21 1.333(10) . ?
N6 C46 1.333(8) . ?
N6 C50 1.346(9) . ?
N7 H7 0.8600 . ?
N7 C5 1.372(9) . ?
N7 C66 1.390(9) . ?
N8 H8 0.8600 . ?
N8 C4 1.404(7) . ?
N8 C6 1.361(7) . ?
N9 C45 1.345(10) . ?
N9 C60 1.323(9) . ?
N10 H10 0.8600 . ?
N10 C52 1.354(9) . ?
N10 C56 1.394(8) . ?
N11 H11 0.8600 . ?
N11 C23 1.403(9) . ?
N11 C27 1.342(10) . ?
N12 C37 1.324(8) . ?
N12 C44 1.329(8) . ?
N13 C38 1.310(8) . ?
N13 C42 1.316(9) . ?
C1 C6 1.494(8) . ?
C1 C10 1.356(8) . ?
C1 C22 1.381(8) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C29 1.513(12) . ?
C3 C11 1.382(9) . ?
C3 C27 1.483(10) . ?
C3 C49 1.392(10) . ?
C4 C28 1.357(9) . ?
C4 C30 1.390(8) . ?
C5 C64 1.535(10) . ?
C7 H7A 0.9300 . ?
C7 C19 1.396(11) . ?
C8 H8A 0.9300 . ?
C8 C14 1.380(8) . ?
C8 C16 1.365(9) . ?
C9 C25 1.555(10) . ?
C9 C43 1.489(10) . ?
C9 C51 1.495(10) . ?
C10 H10A 0.9300 . ?
C10 C14 1.389(8) . ?
C11 H11A 0.9300 . ?
C11 C64 1.367(9) . ?
C12 C13 1.535(10) . ?
C14 C20 1.510(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C48 1.561(11) . ?
C16 C22 1.389(8) . ?
C16 C24 1.513(9) . ?
C18 C26 1.389(9) . ?
C18 C32 1.403(9) . ?
C19 H19 0.9300 . ?
C19 C23 1.319(11) . ?
C21 H21 0.9300 . ?
C21 C41 1.354(10) . ?
C22 H22 0.9300 . ?
C23 C41 1.366(11) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9300 . ?
C26 C46 1.383(9) . ?
C28 H28 0.9300 . ?
C28 C38 1.419(8) . ?
C29 C61 1.515(11) . ?
C29 C67 1.508(12) . ?
C30 H30 0.9300 . ?
C30 C42 1.340(9) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C55 1.520(13) . ?
C32 H32 0.9300 . ?
C32 C50 1.352(9) . ?
C34 C36 1.348(9) . ?
C34 C58 1.391(9) . ?
C35 C71 1.482(16) . ?
C36 H36 0.9300 . ?
C36 C40 1.378(9) . ?
C37 H37 0.9300 . ?
C37 C39 1.366(9) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C39 C56 1.383(9) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44 0.9300 . ?
C44 C62 1.380(9) . ?
C45 H45 0.9300 . ?
C45 C47 1.356(10) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C47 C66 1.347(10) . ?
C48 C53 1.535(11) . ?
C48 C70 1.504(10) . ?
C49 H49 0.9300 . ?
C49 C54 1.364(9) . ?
C50 H50 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C54 1.506(10) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C72 1.405(9) . ?
C55 C57 1.492(11) . ?
C55 C63 1.514(13) . ?
C56 C62 1.400(9) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58 0.9300 . ?
C58 C59 1.372(9) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C60 C68 1.365(10) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62 0.9300 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C72 1.369(10) . ?
C66 C68 1.410(11) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68 0.9300 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C72 H72 0.9300 . ?
O5 C65 1.337(15) . ?
N3 C17 1.600(18) . ?
N3 C65 1.297(17) . ?
N3 C69 1.401(16) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 C65 1.618(18) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?

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
S2 Cu1 Cu5 49.33(5) . 3_455 ?
S3 Cu1 Cu5 94.18(6) . 3_455 ?
S3 Cu1 S2 115.43(7) . . ?
N6 Cu1 Cu5 120.64(16) . 3_455 ?
N6 Cu1 S2 116.35(16) . . ?
N6 Cu1 S3 128.21(16) . . ?
S1 Cu2 Cu3 61.98(5) 3_455 2_666 ?
S1 Cu2 S2 112.02(7) 3_455 . ?
S2 Cu2 Cu3 58.38(6) . 2_666 ?
N9 Cu2 Cu3 142.0(2) . 2_666 ?
N9 Cu2 S1 126.6(2) . 3_455 ?
N9 Cu2 S2 120.0(2) . . ?
Cu2 Cu3 Cu5 98.06(5) 2_646 4_646 ?
Cu2 Cu3 Cu6 100.85(4) 2_646 4_646 ?
Cu6 Cu3 Cu5 89.56(4) 4_646 4_646 ?
S1 Cu3 Cu2 53.35(5) 4_646 2_646 ?
S1 Cu3 Cu5 114.84(6) 4_646 4_646 ?
S1 Cu3 Cu6 52.57(5) 4_646 4_646 ?
S2 Cu3 Cu2 55.56(5) 2_646 2_646 ?
S2 Cu3 Cu5 51.47(6) 2_646 4_646 ?
S2 Cu3 Cu6 122.22(6) 2_646 4_646 ?
S2 Cu3 S1 102.08(6) 2_646 4_646 ?
N13 Cu3 Cu2 146.70(19) . 2_646 ?
N13 Cu3 Cu5 106.60(19) . 4_646 ?
N13 Cu3 Cu6 101.36(17) . 4_646 ?
N13 Cu3 S1 128.95(19) . 4_646 ?
N13 Cu3 S2 127.31(18) . 2_646 ?
S4 Cu4 S3 114.60(7) 1_565 3 ?
O4 Cu4 S3 106.62(14) . 3 ?
O4 Cu4 S4 108.65(14) . 1_565 ?
N12 Cu4 S3 113.36(19) . 3 ?
N12 Cu4 S4 116.33(17) . 1_565 ?
N12 Cu4 O4 94.81(19) . . ?
Cu3 Cu5 Cu1 89.56(4) 4_656 3_545 ?
S2 Cu5 Cu1 49.03(5) 3_545 3_545 ?
S2 Cu5 Cu3 53.92(5) 3_545 4_656 ?
S4 Cu5 Cu1 108.13(6) . 3_545 ?
S4 Cu5 Cu3 71.96(6) . 4_656 ?
S4 Cu5 S2 116.84(7) . 3_545 ?
O7 Cu5 Cu1 90.3(2) . 3_545 ?
O7 Cu5 Cu3 158.6(2) . 4_656 ?
O7 Cu5 S2 111.9(2) . 3_545 ?
O7 Cu5 S4 128.0(2) . . ?
S1 Cu6 Cu3 60.56(5) . 4_656 ?
S4 Cu6 Cu3 76.16(6) . 4_656 ?
S4 Cu6 S1 118.17(7) . . ?
N5 Cu6 Cu3 134.8(2) . 4_656 ?
N5 Cu6 S1 121.3(2) . . ?
N5 Cu6 S4 120.6(2) . . ?
S1 Cu7 O1 103.16(12) 7_656 7_666 ?
S3 Cu7 S1 117.92(6) 5_666 7_656 ?
S3 Cu7 O1 105.57(13) 5_666 7_666 ?
N2 Cu7 S1 113.8(2) . 7_656 ?
N2 Cu7 S3 117.5(2) . 5_666 ?
N2 Cu7 O1 94.0(2) . 7_666 ?
Cu2 S1 Cu3 64.67(5) 3_545 4_656 ?
Cu2 S1 Cu6 123.42(8) 3_545 . ?
Cu2 S1 Cu7 87.45(7) 3_545 7_656 ?
Cu6 S1 Cu3 66.87(5) . 4_656 ?
Cu6 S1 Cu7 90.96(7) . 7_656 ?
Cu7 S1 Cu3 118.26(8) 7_656 4_656 ?
C9 S1 Cu2 119.3(2) . 3_545 ?
C9 S1 Cu3 127.1(2) . 4_656 ?
C9 S1 Cu6 112.5(2) . . ?
C9 S1 Cu7 114.6(2) . 7_656 ?
Cu1 S2 Cu2 88.72(7) . . ?
Cu1 S2 Cu3 123.58(7) . 2_666 ?
Cu1 S2 Cu5 81.65(7) . 3_455 ?
Cu2 S2 Cu3 66.06(6) . 2_666 ?
Cu5 S2 Cu2 124.40(8) 3_455 . ?
Cu5 S2 Cu3 74.61(7) 3_455 2_666 ?
C48 S2 Cu1 117.2(2) . . ?
C48 S2 Cu2 115.1(3) . . ?
C48 S2 Cu3 119.2(2) . 2_666 ?
C48 S2 Cu5 118.0(3) . 3_455 ?
Cu1 S3 Cu4 104.05(7) . 3_445 ?
Cu1 S3 Cu7 116.36(9) . 5_666 ?
Cu7 S3 Cu4 93.91(7) 5_666 3_445 ?
C55 S3 Cu1 113.7(3) . . ?
C55 S3 Cu4 113.8(3) . 3_445 ?
C55 S3 Cu7 113.0(3) . 5_666 ?
Cu5 S4 Cu4 90.81(7) . 1_545 ?
Cu5 S4 Cu6 118.88(8) . . ?
Cu6 S4 Cu4 99.13(7) . 1_545 ?
C29 S4 Cu4 113.8(3) . 1_545 ?
C29 S4 Cu5 115.0(3) . . ?
C29 S4 Cu6 115.1(3) . . ?
C12 O1 Cu7 126.4(4) . 7_666 ?
C12 O4 Cu4 121.2(4) . . ?
C35 O7 Cu5 111.5(8) . . ?
C18 N1 H1 115.9 . . ?
C18 N1 C20 128.2(6) . . ?
C20 N1 H1 115.9 . . ?
C40 N2 Cu7 125.2(5) . . ?
C59 N2 Cu7 119.3(5) . . ?
C59 N2 C40 115.4(6) . . ?
C24 N4 H4 117.2 . . ?
C24 N4 C34 125.6(6) . . ?
C34 N4 H4 117.2 . . ?
C7 N5 Cu6 124.6(6) . . ?
C7 N5 C21 115.6(7) . . ?
C21 N5 Cu6 118.9(5) . . ?
C46 N6 Cu1 122.6(5) . . ?
C46 N6 C50 116.2(6) . . ?
C50 N6 Cu1 120.9(5) . . ?
C5 N7 H7 117.6 . . ?
C5 N7 C66 124.7(7) . . ?
C66 N7 H7 117.6 . . ?
C4 N8 H8 116.5 . . ?
C6 N8 H8 116.5 . . ?
C6 N8 C4 127.1(5) . . ?
C45 N9 Cu2 119.4(5) . . ?
C60 N9 Cu2 124.5(6) . . ?
C60 N9 C45 115.8(7) . . ?
C52 N10 H10 116.6 . . ?
C52 N10 C56 126.8(6) . . ?
C56 N10 H10 116.6 . . ?
C23 N11 H11 116.3 . . ?
C27 N11 H11 116.3 . . ?
C27 N11 C23 127.4(7) . . ?
C37 N12 Cu4 119.5(4) . . ?
C37 N12 C44 114.9(6) . . ?
C44 N12 Cu4 125.5(4) . . ?
C38 N13 Cu3 119.4(5) . . ?
C38 N13 C42 116.3(5) . . ?
C42 N13 Cu3 124.0(5) . . ?
C10 C1 C6 122.8(5) . . ?
C10 C1 C22 120.3(5) . . ?
C22 C1 C6 116.9(6) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C29 C2 H2A 109.5 . . ?
C29 C2 H2B 109.5 . . ?
C29 C2 H2C 109.5 . . ?
C11 C3 C27 118.6(7) . . ?
C11 C3 C49 120.0(7) . . ?
C49 C3 C27 121.4(6) . . ?
C28 C4 N8 123.7(6) . . ?
C28 C4 C30 118.4(6) . . ?
C30 C4 N8 117.9(6) . . ?
O11 C5 N7 126.6(7) . . ?
O11 C5 C64 119.9(7) . . ?
N7 C5 C64 113.4(7) . . ?
O6 C6 N8 122.9(5) . . ?
O6 C6 C1 121.6(5) . . ?
N8 C6 C1 115.5(5) . . ?
N5 C7 H7A 118.9 . . ?
N5 C7 C19 122.2(8) . . ?
C19 C7 H7A 118.9 . . ?
C14 C8 H8A 120.0 . . ?
C16 C8 H8A 120.0 . . ?
C16 C8 C14 119.9(6) . . ?
C25 C9 S1 107.3(5) . . ?
C43 C9 S1 106.9(5) . . ?
C43 C9 C25 112.5(6) . . ?
C43 C9 C51 113.0(7) . . ?
C51 C9 S1 107.4(4) . . ?
C51 C9 C25 109.4(6) . . ?
C1 C10 H10A 119.8 . . ?
C1 C10 C14 120.3(6) . . ?
C14 C10 H10A 119.8 . . ?
C3 C11 H11A 120.2 . . ?
C64 C11 C3 119.7(7) . . ?
C64 C11 H11A 120.2 . . ?
O1 C12 C13 112.8(6) . . ?
O4 C12 O1 131.8(6) . . ?
O4 C12 C13 115.2(7) . . ?
F1 C13 F6 103.5(8) . . ?
F1 C13 C12 114.0(7) . . ?
F4 C13 F1 108.7(8) . . ?
F4 C13 F6 102.6(8) . . ?
F4 C13 C12 117.0(7) . . ?
F6 C13 C12 109.7(7) . . ?
C8 C14 C10 119.6(6) . . ?
C8 C14 C20 122.8(5) . . ?
C10 C14 C20 117.5(5) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C48 C15 H15A 109.5 . . ?
C48 C15 H15B 109.5 . . ?
C48 C15 H15C 109.5 . . ?
C8 C16 C22 120.3(6) . . ?
C8 C16 C24 121.7(5) . . ?
C22 C16 C24 118.0(6) . . ?
N1 C18 C26 125.5(6) . . ?
N1 C18 C32 117.8(6) . . ?
C26 C18 C32 116.7(6) . . ?
C7 C19 H19 119.4 . . ?
C23 C19 C7 121.2(8) . . ?
C23 C19 H19 119.4 . . ?
O10 C20 N1 122.9(6) . . ?
O10 C20 C14 122.6(6) . . ?
N1 C20 C14 114.5(6) . . ?
N5 C21 H21 118.2 . . ?
N5 C21 C41 123.7(8) . . ?
C41 C21 H21 118.2 . . ?
C1 C22 C16 119.5(6) . . ?
C1 C22 H22 120.3 . . ?
C16 C22 H22 120.3 . . ?
C19 C23 N11 121.1(8) . . ?
C19 C23 C41 116.9(7) . . ?
C41 C23 N11 122.0(8) . . ?
O8 C24 N4 124.3(6) . . ?
O8 C24 C16 121.4(6) . . ?
N4 C24 C16 114.2(6) . . ?
C9 C25 H25A 109.5 . . ?
C9 C25 H25B 109.5 . . ?
C9 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C26 H26 120.3 . . ?
C46 C26 C18 119.5(6) . . ?
C46 C26 H26 120.3 . . ?
O2 C27 N11 123.0(7) . . ?
O2 C27 C3 121.4(7) . . ?
N11 C27 C3 115.6(7) . . ?
C4 C28 H28 121.1 . . ?
C4 C28 C38 117.8(6) . . ?
C38 C28 H28 121.1 . . ?
C2 C29 S4 108.6(6) . . ?
C2 C29 C61 109.6(8) . . ?
C61 C29 S4 108.8(5) . . ?
C67 C29 S4 107.0(6) . . ?
C67 C29 C2 109.4(8) . . ?
C67 C29 C61 113.4(8) . . ?
C4 C30 H30 120.8 . . ?
C42 C30 C4 118.5(7) . . ?
C42 C30 H30 120.8 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C55 C31 H31A 109.5 . . ?
C55 C31 H31B 109.5 . . ?
C55 C31 H31C 109.5 . . ?
C18 C32 H32 120.2 . . ?
C50 C32 C18 119.5(6) . . ?
C50 C32 H32 120.2 . . ?
C36 C34 N4 124.2(6) . . ?
C36 C34 C58 118.5(6) . . ?
C58 C34 N4 117.2(6) . . ?
O7 C35 O9 126.2(11) . . ?
O7 C35 C71 114.0(12) . . ?
O9 C35 C71 119.4(9) . . ?
C34 C36 H36 120.3 . . ?
C34 C36 C40 119.5(7) . . ?
C40 C36 H36 120.3 . . ?
N12 C37 H37 116.9 . . ?
N12 C37 C39 126.2(6) . . ?
C39 C37 H37 116.9 . . ?
N13 C38 C28 123.3(6) . . ?
N13 C38 H38 118.3 . . ?
C28 C38 H38 118.3 . . ?
C37 C39 H39 120.9 . . ?
C37 C39 C56 118.2(6) . . ?
C56 C39 H39 120.9 . . ?
N2 C40 C36 123.8(7) . . ?
N2 C40 H40 118.1 . . ?
C36 C40 H40 118.1 . . ?
C21 C41 C23 120.1(8) . . ?
C21 C41 H41 120.0 . . ?
C23 C41 H41 120.0 . . ?
N13 C42 C30 125.7(7) . . ?
N13 C42 H42 117.2 . . ?
C30 C42 H42 117.2 . . ?
C9 C43 H43A 109.5 . . ?
C9 C43 H43B 109.5 . . ?
C9 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N12 C44 H44 117.5 . . ?
N12 C44 C62 124.9(6) . . ?
C62 C44 H44 117.5 . . ?
N9 C45 H45 118.4 . . ?
N9 C45 C47 123.2(8) . . ?
C47 C45 H45 118.4 . . ?
N6 C46 C26 123.6(6) . . ?
N6 C46 H46 118.2 . . ?
C26 C46 H46 118.2 . . ?
C45 C47 H47 119.4 . . ?
C66 C47 C45 121.3(8) . . ?
C66 C47 H47 119.4 . . ?
C15 C48 S2 107.8(5) . . ?
C53 C48 S2 107.1(5) . . ?
C53 C48 C15 109.7(7) . . ?
C70 C48 S2 108.7(5) . . ?
C70 C48 C15 111.4(7) . . ?
C70 C48 C53 111.9(7) . . ?
C3 C49 H49 120.3 . . ?
C54 C49 C3 119.4(6) . . ?
C54 C49 H49 120.3 . . ?
N6 C50 C32 124.4(6) . . ?
N6 C50 H50 117.8 . . ?
C32 C50 H50 117.8 . . ?
C9 C51 H51A 109.5 . . ?
C9 C51 H51B 109.5 . . ?
C9 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O3 C52 N10 124.1(7) . . ?
O3 C52 C54 121.0(6) . . ?
N10 C52 C54 114.8(6) . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C54 C52 121.8(6) . . ?
C49 C54 C72 120.9(7) . . ?
C72 C54 C52 117.0(6) . . ?
C31 C55 S3 106.3(5) . . ?
C57 C55 S3 108.6(5) . . ?
C57 C55 C31 110.3(8) . . ?
C57 C55 C63 112.3(8) . . ?
C63 C55 S3 108.1(6) . . ?
C63 C55 C31 111.1(8) . . ?
N10 C56 C62 124.0(6) . . ?
C39 C56 N10 118.4(6) . . ?
C39 C56 C62 117.6(6) . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C34 C58 H58 121.3 . . ?
C59 C58 C34 117.4(7) . . ?
C59 C58 H58 121.3 . . ?
N2 C59 C58 125.3(7) . . ?
N2 C59 H59 117.3 . . ?
C58 C59 H59 117.3 . . ?
N9 C60 H60 117.7 . . ?
N9 C60 C68 124.6(8) . . ?
C68 C60 H60 117.7 . . ?
C29 C61 H61A 109.5 . . ?
C29 C61 H61B 109.5 . . ?
C29 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C44 C62 C56 118.1(6) . . ?
C44 C62 H62 121.0 . . ?
C56 C62 H62 121.0 . . ?
C55 C63 H63A 109.5 . . ?
C55 C63 H63B 109.5 . . ?
C55 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C11 C64 C5 116.7(6) . . ?
C11 C64 C72 121.6(6) . . ?
C72 C64 C5 121.6(6) . . ?
N7 C66 C68 125.3(7) . . ?
C47 C66 N7 118.0(7) . . ?
C47 C66 C68 116.7(7) . . ?
C29 C67 H67A 109.5 . . ?
C29 C67 H67B 109.5 . . ?
C29 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C60 C68 C66 118.3(7) . . ?
C60 C68 H68 120.8 . . ?
C66 C68 H68 120.8 . . ?
C48 C70 H70A 109.5 . . ?
C48 C70 H70B 109.5 . . ?
C48 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
F2 C71 F5 115.2(12) . . ?
F2 C71 C35 109.9(10) . . ?
F3 C71 F2 102.1(9) . . ?
F3 C71 F5 101.9(10) . . ?
F3 C71 C35 115.7(10) . . ?
F5 C71 C35 111.7(10) . . ?
C54 C72 H72 120.9 . . ?
C64 C72 C54 118.3(7) . . ?
C64 C72 H72 120.9 . . ?
C65 N3 C17 111.6(14) . . ?
C65 N3 C69 120.9(17) . . ?
C69 N3 C17 127.3(15) . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C65 C33 H33A 109.5 . . ?
C65 C33 H33B 109.5 . . ?
C65 C33 H33C 109.5 . . ?
O5 C65 C33 112.2(12) . . ?
N3 C65 O5 122.3(16) . . ?
N3 C65 C33 125.3(15) . . ?
N3 C69 H69A 109.5 . . ?
N3 C69 H69B 109.5 . . ?
N3 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 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 S2 C48 C15 47.8(6) . . . . ?
Cu1 S2 C48 C53 -70.1(5) . . . . ?
Cu1 S2 C48 C70 168.7(5) . . . . ?
Cu1 S3 C55 C31 50.2(7) . . . . ?
Cu1 S3 C55 C57 168.8(6) . . . . ?
Cu1 S3 C55 C63 -69.1(7) . . . . ?
Cu1 N6 C46 C26 -172.3(5) . . . . ?
Cu1 N6 C50 C32 173.5(5) . . . . ?
Cu2 S1 C9 C25 23.8(5) 3_545 . . . ?
Cu2 S1 C9 C43 144.7(5) 3_545 . . . ?
Cu2 S1 C9 C51 -93.7(5) 3_545 . . . ?
Cu2 S2 C48 C15 -54.5(6) . . . . ?
Cu2 S2 C48 C53 -172.4(4) . . . . ?
Cu2 S2 C48 C70 66.5(6) . . . . ?
Cu2 N9 C45 C47 176.4(6) . . . . ?
Cu2 N9 C60 C68 -176.8(6) . . . . ?
Cu3 S1 C9 C25 102.8(5) 4_656 . . . ?
Cu3 S1 C9 C43 -136.3(5) 4_656 . . . ?
Cu3 S1 C9 C51 -14.7(6) 4_656 . . . ?
Cu3 S2 C48 C15 -129.9(5) 2_666 . . . ?
Cu3 S2 C48 C53 112.2(5) 2_666 . . . ?
Cu3 S2 C48 C70 -8.9(7) 2_666 . . . ?
Cu3 N13 C38 C28 -175.5(5) . . . . ?
Cu3 N13 C42 C30 174.6(6) . . . . ?
Cu4 S3 C55 C31 -68.8(6) 3_445 . . . ?
Cu4 S3 C55 C57 49.9(7) 3_445 . . . ?
Cu4 S3 C55 C63 172.0(5) 3_445 . . . ?
Cu4 S4 C29 C2 -58.8(7) 1_545 . . . ?
Cu4 S4 C29 C61 -178.0(6) 1_545 . . . ?
Cu4 S4 C29 C67 59.1(7) 1_545 . . . ?
Cu4 O4 C12 O1 -14.7(11) . . . . ?
Cu4 O4 C12 C13 171.3(5) . . . . ?
Cu4 N12 C37 C39 -178.6(6) . . . . ?
Cu4 N12 C44 C62 179.4(6) . . . . ?
Cu5 S2 C48 C15 142.9(5) 3_455 . . . ?
Cu5 S2 C48 C53 24.9(6) 3_455 . . . ?
Cu5 S2 C48 C70 -96.2(6) 3_455 . . . ?
Cu5 S4 C29 C2 -161.7(5) . . . . ?
Cu5 S4 C29 C61 79.1(7) . . . . ?
Cu5 S4 C29 C67 -43.7(7) . . . . ?
Cu5 O7 C35 O9 -5.2(16) . . . . ?
Cu5 O7 C35 C71 -177.9(7) . . . . ?
Cu6 S1 C9 C25 -179.9(4) . . . . ?
Cu6 S1 C9 C43 -59.0(6) . . . . ?
Cu6 S1 C9 C51 62.6(5) . . . . ?
Cu6 S4 C29 C2 54.6(7) . . . . ?
Cu6 S4 C29 C61 -64.6(7) . . . . ?
Cu6 S4 C29 C67 172.6(6) . . . . ?
Cu6 N5 C7 C19 -165.3(7) . . . . ?
Cu6 N5 C21 C41 163.1(6) . . . . ?
Cu7 S1 C9 C25 -77.8(5) 7_656 . . . ?
Cu7 S1 C9 C43 43.1(6) 7_656 . . . ?
Cu7 S1 C9 C51 164.7(4) 7_656 . . . ?
Cu7 S3 C55 C31 -174.3(5) 5_666 . . . ?
Cu7 S3 C55 C57 -55.7(7) 5_666 . . . ?
Cu7 S3 C55 C63 66.4(6) 5_666 . . . ?
Cu7 O1 C12 O4 37.6(11) 7_666 . . . ?
Cu7 O1 C12 C13 -148.3(5) 7_666 . . . ?
Cu7 N2 C40 C36 175.8(6) . . . . ?
Cu7 N2 C59 C58 -178.7(7) . . . . ?
O1 C12 C13 F1 -63.0(10) . . . . ?
O1 C12 C13 F4 168.7(8) . . . . ?
O1 C12 C13 F6 52.5(9) . . . . ?
O3 C52 C54 C49 147.6(8) . . . . ?
O3 C52 C54 C72 -26.2(12) . . . . ?
O4 C12 C13 F1 112.1(9) . . . . ?
O4 C12 C13 F4 -16.2(12) . . . . ?
O4 C12 C13 F6 -132.4(8) . . . . ?
O7 C35 C71 F2 -84.1(13) . . . . ?
O7 C35 C71 F3 161.0(11) . . . . ?
O7 C35 C71 F5 45.0(14) . . . . ?
O9 C35 C71 F2 102.7(13) . . . . ?
O9 C35 C71 F3 -12.2(17) . . . . ?
O9 C35 C71 F5 -128.2(13) . . . . ?
O11 C5 C64 C11 -26.3(12) . . . . ?
O11 C5 C64 C72 150.8(8) . . . . ?
N1 C18 C26 C46 -178.3(6) . . . . ?
N1 C18 C32 C50 179.3(6) . . . . ?
N4 C34 C36 C40 -178.7(7) . . . . ?
N4 C34 C58 C59 176.6(7) . . . . ?
N5 C7 C19 C23 0.2(14) . . . . ?
N5 C21 C41 C23 5.4(13) . . . . ?
N7 C5 C64 C11 152.1(7) . . . . ?
N7 C5 C64 C72 -30.9(11) . . . . ?
N7 C66 C68 C60 -179.8(7) . . . . ?
N8 C4 C28 C38 179.4(6) . . . . ?
N8 C4 C30 C42 179.9(7) . . . . ?
N9 C45 C47 C66 0.0(13) . . . . ?
N9 C60 C68 C66 1.5(12) . . . . ?
N10 C52 C54 C49 -35.5(11) . . . . ?
N10 C52 C54 C72 150.8(7) . . . . ?
N10 C56 C62 C44 -175.4(6) . . . . ?
N11 C23 C41 C21 177.8(8) . . . . ?
N12 C37 C39 C56 1.0(13) . . . . ?
N12 C44 C62 C56 -2.8(11) . . . . ?
C1 C10 C14 C8 3.6(10) . . . . ?
C1 C10 C14 C20 -179.2(6) . . . . ?
C3 C11 C64 C5 179.0(8) . . . . ?
C3 C11 C64 C72 2.0(13) . . . . ?
C3 C49 C54 C52 -167.8(7) . . . . ?
C3 C49 C54 C72 5.7(12) . . . . ?
C4 N8 C6 O6 -8.0(11) . . . . ?
C4 N8 C6 C1 172.5(6) . . . . ?
C4 C28 C38 N13 0.1(11) . . . . ?
C4 C30 C42 N13 1.0(12) . . . . ?
C5 N7 C66 C47 173.3(7) . . . . ?
C5 N7 C66 C68 -6.4(12) . . . . ?
C5 C64 C72 C54 -177.0(7) . . . . ?
C6 N8 C4 C28 11.1(11) . . . . ?
C6 N8 C4 C30 -171.4(7) . . . . ?
C6 C1 C10 C14 -178.0(6) . . . . ?
C6 C1 C22 C16 176.1(6) . . . . ?
C7 N5 C21 C41 -6.7(13) . . . . ?
C7 C19 C23 N11 179.5(8) . . . . ?
C7 C19 C23 C41 -1.8(13) . . . . ?
C8 C14 C20 O10 153.4(7) . . . . ?
C8 C14 C20 N1 -25.9(10) . . . . ?
C8 C16 C22 C1 0.5(10) . . . . ?
C8 C16 C24 O8 151.1(7) . . . . ?
C8 C16 C24 N4 -31.2(9) . . . . ?
C10 C1 C6 O6 148.5(7) . . . . ?
C10 C1 C6 N8 -31.9(9) . . . . ?
C10 C1 C22 C16 -0.2(9) . . . . ?
C10 C14 C20 O10 -23.8(11) . . . . ?
C10 C14 C20 N1 157.0(6) . . . . ?
C11 C3 C27 O2 36.0(14) . . . . ?
C11 C3 C27 N11 -142.8(9) . . . . ?
C11 C3 C49 C54 -3.7(12) . . . . ?
C11 C64 C72 C54 -0.1(12) . . . . ?
C14 C8 C16 C22 1.2(10) . . . . ?
C14 C8 C16 C24 -176.6(6) . . . . ?
C16 C8 C14 C10 -3.3(10) . . . . ?
C16 C8 C14 C20 179.7(6) . . . . ?
C18 N1 C20 O10 -8.6(11) . . . . ?
C18 N1 C20 C14 170.6(6) . . . . ?
C18 C26 C46 N6 -2.7(10) . . . . ?
C18 C32 C50 N6 0.5(11) . . . . ?
C19 C23 C41 C21 -0.8(13) . . . . ?
C20 N1 C18 C26 11.0(11) . . . . ?
C20 N1 C18 C32 -169.5(6) . . . . ?
C21 N5 C7 C19 3.9(13) . . . . ?
C22 C1 C6 O6 -27.7(10) . . . . ?
C22 C1 C6 N8 151.8(6) . . . . ?
C22 C1 C10 C14 -1.8(10) . . . . ?
C22 C16 C24 O8 -26.8(10) . . . . ?
C22 C16 C24 N4 150.8(6) . . . . ?
C23 N11 C27 O2 -4.1(16) . . . . ?
C23 N11 C27 C3 174.7(8) . . . . ?
C24 N4 C34 C36 -17.3(11) . . . . ?
C24 N4 C34 C58 165.8(7) . . . . ?
C24 C16 C22 C1 178.5(6) . . . . ?
C26 C18 C32 C50 -1.1(10) . . . . ?
C27 N11 C23 C19 -150.6(10) . . . . ?
C27 N11 C23 C41 30.8(14) . . . . ?
C27 C3 C11 C64 -177.0(8) . . . . ?
C27 C3 C49 C54 173.1(8) . . . . ?
C28 C4 C30 C42 -2.4(11) . . . . ?
C30 C4 C28 C38 1.9(10) . . . . ?
C32 C18 C26 C46 2.2(10) . . . . ?
C34 N4 C24 O8 -9.7(11) . . . . ?
C34 N4 C24 C16 172.7(6) . . . . ?
C34 C36 C40 N2 2.4(12) . . . . ?
C34 C58 C59 N2 2.8(13) . . . . ?
C36 C34 C58 C59 -0.5(11) . . . . ?
C37 N12 C44 C62 1.7(11) . . . . ?
C37 C39 C56 N10 176.3(7) . . . . ?
C37 C39 C56 C62 -1.9(11) . . . . ?
C38 N13 C42 C30 0.9(12) . . . . ?
C39 C56 C62 C44 2.7(10) . . . . ?
C40 N2 C59 C58 -2.4(13) . . . . ?
C42 N13 C38 C28 -1.5(11) . . . . ?
C44 N12 C37 C39 -0.8(12) . . . . ?
C45 N9 C60 C68 -2.7(12) . . . . ?
C45 C47 C66 N7 179.1(7) . . . . ?
C45 C47 C66 C68 -1.2(12) . . . . ?
C46 N6 C50 C32 -0.8(10) . . . . ?
C47 C66 C68 C60 0.6(11) . . . . ?
C49 C3 C11 C64 -0.1(12) . . . . ?
C49 C3 C27 O2 -140.8(10) . . . . ?
C49 C3 C27 N11 40.4(12) . . . . ?
C49 C54 C72 C64 -3.8(12) . . . . ?
C50 N6 C46 C26 2.0(10) . . . . ?
C52 N10 C56 C39 171.4(7) . . . . ?
C52 N10 C56 C62 -10.5(11) . . . . ?
C52 C54 C72 C64 170.0(7) . . . . ?
C56 N10 C52 O3 -12.0(13) . . . . ?
C56 N10 C52 C54 171.2(7) . . . . ?
C58 C34 C36 C40 -1.9(11) . . . . ?
C59 N2 C40 C36 -0.3(12) . . . . ?
C60 N9 C45 C47 1.9(12) . . . . ?
C66 N7 C5 O11 -3.6(13) . . . . ?
C66 N7 C5 C64 178.2(7) . . . . ?
C17 N3 C65 O5 -3.3(16) . . . . ?
C17 N3 C65 C33 -178.3(9) . . . . ?
C69 N3 C65 O5 171.9(10) . . . . ?
C69 N3 C65 C33 -3.1(18) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1216 electrons were 
found in a volume of 16331Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[C4H9NO] per formula unit 
which account for 1152 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.093 -0.610 -0.169 16330.9 1216.0 '8 CF3COO,16 C4H9NO'
2 0.000 0.500 0.000 0.1 0.0 ?
3 0.000 0.500 0.500 0.1 0.0 ?
4 0.010 0.478 0.005 0.0 0.0 ?
5 0.010 0.522 0.505 0.0 0.0 ?
6 0.490 0.022 0.995 0.0 0.0 ?
7 0.490 0.978 0.495 0.0 0.0 ?
8 0.500 0.000 0.000 0.1 0.0 ?
9 0.500 0.000 0.500 0.1 0.0 ?
10 0.510 0.022 0.505 0.0 0.0 ?
11 0.510 0.978 0.005 0.0 0.0 ?
12 0.990 0.478 0.495 0.0 0.0 ?
13 0.990 0.522 0.995 0.0 0.0 ?

_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_Cu10-dpb
_database_code_depnum_ccdc_archive 'CCDC 2400576'
loop_
_audit_author_name
_audit_author_address
'Jin Sakai'
;Tokyo University of Sciene
Japan
;
_audit_update_record             
;
2024-11-05 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2024-09-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C3.048 H3.714 Cu0.476 F0.571 N0.19 O0.381 S0.286, 0.095(H), 0.162[CHCl3]'
_chemical_formula_sum            
'C3.21 H3.97 Cl0.49 Cu0.48 F0.57 N0.19 O0.38 S0.29'
_chemical_formula_weight         118.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.4577(14)
_cell_length_b                   13.9427(13)
_cell_length_c                   13.9994(14)
_cell_angle_alpha                82.041(3)
_cell_angle_beta                 82.058(3)
_cell_angle_gamma                75.543(3)
_cell_volume                     2504.4(4)
_cell_formula_units_Z            21
_cell_measurement_reflns_used    3372
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      21.59
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.545
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.5474
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0911 before and 0.0543 after correction.
The Ratio of minimum to maximum transmission is 0.7350.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_colour_primary    Yellow
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16723
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        22.212
_diffrn_reflns_theta_max         22.212
_diffrn_reflns_theta_min         2.000
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4250
_reflns_number_total             6182
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL n/a (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.904
_refine_diff_density_min         -1.857
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6182
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0681
_refine_ls_restrained_S_all      1.215
_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)+(0.0881P)²+14.2246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.1916
_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
 Cu03-S07
 2.25 with sigma of 0.005
 C01B-C01J
 1.54 with sigma of 0.01
 C01B-C01H
 1.54 with sigma of 0.005
 C01H-C01B
 1.541 with sigma of 0.0001
 C01F-C01B
 1.541 with sigma of 0.0001
3. Rigid body (RIGU) restrains
 S07, Cu03
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 Cu03, S07
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
4.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L), C00O(H00O), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C019(H019)
4.b Idealised Me refined as rotating group:
 C012(H01A,H01B,H01C), C014(H01D,H01E,H01F), C015(H01G,H01H,H01I), C01A(H01J,
 H01K,H01L), C01C(H01M,H01N,H01O), C01E(H01P,H01Q,H01R), C01F(H01S,H01T,H01U),
 C01H(H01V,H01W,H01X), C01J(H01Y,H,HA)
;
_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 0.60578(10) 0.43473(9) 0.51362(8) 0.0419(4) Uani 1 1 d . . . . .
Cu02 Cu 0.36383(10) 0.64532(9) 0.66207(8) 0.0420(4) Uani 1 1 d . . . . .
Cu03 Cu 0.41920(12) 0.38943(9) 0.59493(8) 0.0513(4) Uani 1 1 d D . . . .
Cu04 Cu 0.60277(11) 0.47495(10) 0.69017(9) 0.0525(4) Uani 1 1 d . . . . .
Cu05 Cu 0.41646(12) 0.28615(10) 0.44719(9) 0.0547(4) Uani 1 1 d . . . . .
S06 S 0.4339(2) 0.48703(18) 0.70604(15) 0.0380(6) Uani 1 1 d . . . . .
S07 S 0.5684(2) 0.30029(18) 0.48809(16) 0.0473(7) Uani 1 1 d D . . . .
S08 S 0.6696(2) 0.5509(2) 0.55289(17) 0.0467(7) Uani 1 1 d . . . . .
O009 O 0.3585(7) 0.1843(6) 0.5521(5) 0.074(3) Uani 1 1 d . . . . .
O00A O 0.3476(7) 0.2812(5) 0.6690(5) 0.063(2) Uani 1 1 d . . . . .
N00B N 0.2651(7) 0.7411(6) 0.7421(6) 0.047(2) Uani 1 1 d . . . . .
N00C N 0.4196(7) 0.2187(6) 0.3283(6) 0.049(2) Uani 1 1 d . . . . .
O00D O 0.6895(8) 0.3876(6) 0.7877(6) 0.078(3) Uani 1 1 d . . . . .
O00E O 0.7171(7) 0.5131(7) 0.8494(6) 0.074(3) Uani 1 1 d . . . . .
F00F F 0.3231(10) 0.1176(7) 0.7906(6) 0.130(4) Uani 1 1 d . . . . .
C00G C 0.1336(8) 0.8710(7) 0.8686(7) 0.042(3) Uani 1 1 d . . . . .
C00H C 0.2340(7) 0.8766(7) 0.8383(6) 0.039(2) Uani 1 1 d . . . . .
H00H H 0.260546 0.923655 0.860956 0.047 Uiso 1 1 calc R U . . .
C00I C 0.0651(8) 0.9378(7) 0.9367(6) 0.040(3) Uani 1 1 d . . . . .
C00J C 0.2950(8) 0.8143(7) 0.7758(7) 0.044(3) Uani 1 1 d . . . . .
H00J H 0.361311 0.822685 0.755099 0.053 Uiso 1 1 calc R U . . .
C00K C 0.1676(9) 0.7363(7) 0.7695(7) 0.052(3) Uani 1 1 d . . . . .
H00K H 0.143107 0.688519 0.745619 0.063 Uiso 1 1 calc R U . . .
C00L C 0.4191(8) 0.2648(7) 0.2387(7) 0.043(3) Uani 1 1 d . . . . .
H00L H 0.406171 0.333990 0.231227 0.051 Uiso 1 1 calc R U . . .
C00M C 0.4786(9) 0.0543(7) 0.0793(6) 0.052(3) Uani 1 1 d . . . . .
C00N C 0.4535(9) 0.1133(7) 0.1649(7) 0.045(3) Uani 1 1 d . . . . .
C00O C 0.4367(9) 0.2164(7) 0.1555(7) 0.050(3) Uani 1 1 d . . . . .
H00O H 0.437241 0.252453 0.094419 0.060 Uiso 1 1 calc R U . . .
F00P F 0.8322(9) 0.3865(8) 0.9762(6) 0.129(4) Uani 1 1 d . . . . .
F00Q F 0.2844(10) 0.0551(7) 0.6774(6) 0.149(5) Uani 1 1 d . . . . .
F00R F 0.1867(9) 0.1823(8) 0.7335(9) 0.148(5) Uani 1 1 d . . . . .
C00S C 0.1019(8) 0.7971(8) 0.8303(8) 0.055(3) Uani 1 1 d . . . . .
H00S H 0.034742 0.789601 0.846827 0.066 Uiso 1 1 calc R U . . .
C00T C 0.4411(10) -0.0296(7) 0.0828(7) 0.055(3) Uani 1 1 d . . . . .
H00T H 0.400426 -0.049412 0.137587 0.066 Uiso 1 1 calc R U . . .
C00U C 0.4374(10) 0.1183(8) 0.3366(7) 0.060(3) Uani 1 1 d . . . . .
H00U H 0.439154 0.084004 0.398453 0.072 Uiso 1 1 calc R U . . .
C00V C -0.0088(9) 0.9029(8) 1.0023(7) 0.056(3) Uani 1 1 d . . . . .
H00V H -0.013774 0.837274 1.004649 0.067 Uiso 1 1 calc R U . . .
C00W C 0.5352(10) 0.0845(8) -0.0027(7) 0.059(3) Uani 1 1 d . . . . .
H00W H 0.558257 0.142519 -0.005579 0.071 Uiso 1 1 calc R U . . .
C00X C 0.0748(9) 1.0342(7) 0.9357(8) 0.055(3) Uani 1 1 d . . . . .
H00X H 0.125766 1.056985 0.893430 0.066 Uiso 1 1 calc R U . . .
C00Y C 0.3885(9) 0.4452(8) 0.8337(6) 0.048(3) Uani 1 1 d . . . . .
C00Z C 0.3346(10) 0.2084(8) 0.6343(8) 0.060(3) Uani 1 1 d . . . . .
C010 C 0.6576(10) 0.1884(8) 0.5499(7) 0.057(3) Uani 1 1 d . . . . .
C012 C 0.4474(10) 0.3367(9) 0.8588(7) 0.069(4) Uani 1 1 d . . . . .
H01A H 0.435665 0.295676 0.813732 0.104 Uiso 1 1 calc R U . . .
H01B H 0.423362 0.313107 0.923424 0.104 Uiso 1 1 calc R U . . .
H01C H 0.519917 0.333560 0.854766 0.104 Uiso 1 1 calc R U . . .
F013 F 0.7458(11) 0.2820(8) 0.9601(8) 0.157(5) Uani 1 1 d . . . . .
C014 C 0.4140(10) 0.5131(9) 0.8987(7) 0.062(3) Uani 1 1 d . . . . .
H01D H 0.486906 0.508801 0.889832 0.093 Uiso 1 1 calc R U . . .
H01E H 0.393417 0.492592 0.965252 0.093 Uiso 1 1 calc R U . . .
H01F H 0.377603 0.580578 0.881764 0.093 Uiso 1 1 calc R U . . .
C015 C 0.2733(10) 0.4535(9) 0.8407(8) 0.066(4) Uani 1 1 d . . . . .
H01G H 0.239441 0.519533 0.815765 0.099 Uiso 1 1 calc R U . . .
H01H H 0.247044 0.440403 0.907282 0.099 Uiso 1 1 calc R U . . .
H01I H 0.260381 0.405942 0.803370 0.099 Uiso 1 1 calc R U . . .
F016 F 0.8772(10) 0.2994(10) 0.8589(8) 0.179(6) Uani 1 1 d . . . . .
C017 C 0.7260(12) 0.4306(11) 0.8421(8) 0.071(4) Uani 1 1 d . . . . .
C019 C 0.4530(11) 0.0639(8) 0.2587(7) 0.064(4) Uani 1 1 d . . . . .
H019 H 0.463129 -0.005014 0.268416 0.077 Uiso 1 1 calc R U . . .
C01A C 0.6402(12) 0.0958(8) 0.5131(9) 0.082(4) Uani 1 1 d . . . . .
H01J H 0.568702 0.094299 0.527208 0.124 Uiso 1 1 calc R U . . .
H01K H 0.681802 0.037012 0.544821 0.124 Uiso 1 1 calc R U . . .
H01L H 0.659175 0.098262 0.444313 0.124 Uiso 1 1 calc R U . . .
C01B C 0.8096(5) 0.5244(3) 0.5259(2) 0.068(4) Uani 1 1 d D . . . .
C01C C 0.6267(10) 0.1869(9) 0.6559(8) 0.067(3) Uani 1 1 d . . . . .
H01M H 0.632076 0.247909 0.677031 0.101 Uiso 1 1 calc R U . . .
H01N H 0.671348 0.131626 0.689363 0.101 Uiso 1 1 calc R U . . .
H01O H 0.556712 0.180338 0.669875 0.101 Uiso 1 1 calc R U . . .
C01D C 0.2811(14) 0.1392(11) 0.7073(10) 0.083(5) Uani 1 1 d . . . . .
C01E C 0.7707(10) 0.1934(10) 0.5244(10) 0.084(4) Uani 1 1 d . . . . .
H01P H 0.790076 0.188183 0.456364 0.127 Uiso 1 1 calc R U . . .
H01Q H 0.813671 0.139452 0.561106 0.127 Uiso 1 1 calc R U . . .
H01R H 0.779314 0.255641 0.539750 0.127 Uiso 1 1 calc R U . . .
C01F C 0.8603(6) 0.4465(5) 0.6049(3) 0.109(5) Uani 1 1 d D . . . .
H01S H 0.838009 0.385998 0.606098 0.163 Uiso 1 1 calc R U . . .
H01T H 0.840375 0.471605 0.666886 0.163 Uiso 1 1 calc R U . . .
H01U H 0.933983 0.433253 0.590817 0.163 Uiso 1 1 calc R U . . .
C01G C 0.7977(14) 0.3488(13) 0.9095(10) 0.094(5) Uani 1 1 d . . . . .
C01H C 0.8392(10) 0.4828(5) 0.4268(2) 0.108(6) Uani 1 1 d D . . . .
H01V H 0.908324 0.441982 0.424124 0.162 Uiso 1 1 calc R U . . .
H01W H 0.835456 0.536981 0.375957 0.162 Uiso 1 1 calc R U . . .
H01X H 0.792405 0.443458 0.418512 0.162 Uiso 1 1 calc R U . . .
C01J C 0.8431(14) 0.6219(10) 0.5232(18) 0.161(10) Uani 1 1 d D . . . .
H01Y H 0.839245 0.638277 0.588240 0.241 Uiso 1 1 calc R U . . .
H H 0.798245 0.674317 0.486713 0.241 Uiso 1 1 calc R U . . .
HA H 0.912755 0.614230 0.493140 0.241 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 Cu01 3.014(3) 2_666 ?
Cu01 Cu02 2.7780(15) 2_666 ?
Cu01 Cu03 2.7932(18) . ?
Cu01 Cu03 2.6704(17) 2_666 ?
Cu01 Cu04 2.6018(16) . ?
Cu01 S07 2.145(3) . ?
Cu01 S08 2.176(3) . ?
Cu02 S06 2.210(3) . ?
Cu02 S07 2.280(2) 2_666 ?
Cu02 N00B 1.980(8) . ?
Cu03 Cu05 2.6880(16) . ?
Cu03 S06 2.262(3) . ?
Cu03 S07 2.501(3) . ?
Cu03 S08 2.472(3) 2_666 ?
Cu03 O00A 2.073(7) . ?
Cu04 S06 2.218(3) . ?
Cu04 S08 2.249(3) . ?
Cu04 O00D 1.995(9) . ?
Cu05 S07 2.260(3) . ?
Cu05 S08 2.278(3) 2_666 ?
Cu05 O009 2.108(7) . ?
Cu05 N00C 2.013(8) . ?
S06 C00Y 1.870(9) . ?
S07 C010 1.898(12) . ?
S08 C01B 1.823(8) . ?
O009 C00Z 1.220(12) . ?
O00A C00Z 1.244(12) . ?
N00B C00J 1.348(12) . ?
N00B C00K 1.330(13) . ?
N00C C00L 1.327(12) . ?
N00C C00U 1.351(13) . ?
O00D C017 1.249(14) . ?
O00E C017 1.143(14) . ?
F00F C01D 1.331(18) . ?
C00G C00H 1.377(13) . ?
C00G C00I 1.484(13) . ?
C00G C00S 1.403(14) . ?
C00H H00H 0.9300 . ?
C00H C00J 1.360(13) . ?
C00I C00V 1.391(13) . ?
C00I C00X 1.381(13) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00K C00S 1.357(14) . ?
C00L H00L 0.9300 . ?
C00L C00O 1.390(13) . ?
C00M C00N 1.500(13) . ?
C00M C00T 1.377(13) . ?
C00M C00W 1.365(14) . ?
C00N C00O 1.388(14) . ?
C00N C019 1.395(14) . ?
C00O H00O 0.9300 . ?
F00P C01G 1.320(17) . ?
F00Q C01D 1.287(15) . ?
F00R C01D 1.289(18) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00W 1.401(14) 2_655 ?
C00U H00U 0.9300 . ?
C00U C019 1.377(14) . ?
C00V H00V 0.9300 . ?
C00V C00X 1.386(14) 2_577 ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00Y C012 1.540(15) . ?
C00Y C014 1.525(15) . ?
C00Y C015 1.517(16) . ?
C00Z C01D 1.537(15) . ?
C010 C01A 1.535(16) . ?
C010 C01C 1.483(15) . ?
C010 C01E 1.531(17) . ?
C012 H01A 0.9600 . ?
C012 H01B 0.9600 . ?
C012 H01C 0.9600 . ?
F013 C01G 1.366(19) . ?
C014 H01D 0.9600 . ?
C014 H01E 0.9600 . ?
C014 H01F 0.9600 . ?
C015 H01G 0.9600 . ?
C015 H01H 0.9600 . ?
C015 H01I 0.9600 . ?
F016 C01G 1.295(17) . ?
C017 C01G 1.59(2) . ?
C019 H019 0.9300 . ?
C01A H01J 0.9600 . ?
C01A H01K 0.9600 . ?
C01A H01L 0.9600 . ?
C01B C01F 1.54100(15) . ?
C01B C01H 1.54100(18) . ?
C01B C01J 1.529(9) . ?
C01C H01M 0.9600 . ?
C01C H01N 0.9600 . ?
C01C H01O 0.9600 . ?
C01E H01P 0.9600 . ?
C01E H01Q 0.9600 . ?
C01E H01R 0.9600 . ?
C01F H01S 0.9600 . ?
C01F H01T 0.9600 . ?
C01F H01U 0.9600 . ?
C01H H01V 0.9600 . ?
C01H H01W 0.9600 . ?
C01H H01X 0.9600 . ?
C01J H01Y 0.9600 . ?
C01J H 0.9600 . ?
C01J HA 0.9600 . ?

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
Cu02 Cu01 Cu01 96.13(6) 2_666 2_666 ?
Cu02 Cu01 Cu03 101.37(5) 2_666 . ?
Cu03 Cu01 Cu01 58.49(5) 2_666 2_666 ?
Cu03 Cu01 Cu01 54.59(5) . 2_666 ?
Cu03 Cu01 Cu02 85.08(5) 2_666 2_666 ?
Cu03 Cu01 Cu03 113.08(5) 2_666 . ?
Cu04 Cu01 Cu01 94.39(6) . 2_666 ?
Cu04 Cu01 Cu02 168.10(7) . 2_666 ?
Cu04 Cu01 Cu03 105.23(5) . 2_666 ?
Cu04 Cu01 Cu03 80.30(5) . . ?
S07 Cu01 Cu01 95.01(10) . 2_666 ?
S07 Cu01 Cu02 53.32(7) . 2_666 ?
S07 Cu01 Cu03 129.44(9) . 2_666 ?
S07 Cu01 Cu03 59.13(7) . . ?
S07 Cu01 Cu04 120.17(8) . . ?
S07 Cu01 S08 168.49(13) . . ?
S08 Cu01 Cu01 95.92(10) . 2_666 ?
S08 Cu01 Cu02 128.71(8) . 2_666 ?
S08 Cu01 Cu03 60.33(8) . 2_666 ?
S08 Cu01 Cu03 125.77(9) . . ?
S08 Cu01 Cu04 55.30(7) . . ?
S06 Cu02 Cu01 78.56(7) . 2_666 ?
S06 Cu02 S07 112.41(10) . 2_666 ?
S07 Cu02 Cu01 48.97(7) 2_666 2_666 ?
N00B Cu02 Cu01 143.0(3) . 2_666 ?
N00B Cu02 S06 127.4(3) . . ?
N00B Cu02 S07 119.8(2) . 2_666 ?
Cu01 Cu03 Cu01 66.92(5) 2_666 . ?
Cu01 Cu03 Cu05 94.57(5) 2_666 . ?
Cu05 Cu03 Cu01 91.70(5) . . ?
S06 Cu03 Cu01 80.08(7) . 2_666 ?
S06 Cu03 Cu01 81.80(8) . . ?
S06 Cu03 Cu05 172.80(8) . . ?
S06 Cu03 S07 123.94(11) . . ?
S06 Cu03 S08 125.06(10) . 2_666 ?
S07 Cu03 Cu01 47.40(6) . . ?
S07 Cu03 Cu01 96.14(7) . 2_666 ?
S07 Cu03 Cu05 51.48(8) . . ?
S08 Cu03 Cu01 49.88(7) 2_666 2_666 ?
S08 Cu03 Cu01 95.22(7) 2_666 . ?
S08 Cu03 Cu05 52.18(7) 2_666 . ?
S08 Cu03 S07 87.16(10) 2_666 . ?
O00A Cu03 Cu01 146.2(3) . . ?
O00A Cu03 Cu01 146.0(3) . 2_666 ?
O00A Cu03 Cu05 80.5(2) . . ?
O00A Cu03 S06 106.6(2) . . ?
O00A Cu03 S07 106.2(2) . . ?
O00A Cu03 S08 105.2(2) . 2_666 ?
S06 Cu04 Cu01 87.15(8) . . ?
S06 Cu04 S08 116.62(11) . . ?
S08 Cu04 Cu01 52.69(7) . . ?
O00D Cu04 Cu01 124.0(3) . . ?
O00D Cu04 S06 120.0(3) . . ?
O00D Cu04 S08 123.0(3) . . ?
S07 Cu05 Cu03 59.98(7) . . ?
S07 Cu05 S08 98.15(10) . 2_666 ?
S08 Cu05 Cu03 59.03(8) 2_666 . ?
O009 Cu05 Cu03 86.5(2) . . ?
O009 Cu05 S07 108.6(3) . . ?
O009 Cu05 S08 116.3(3) . 2_666 ?
N00C Cu05 Cu03 174.6(2) . . ?
N00C Cu05 S07 117.8(3) . . ?
N00C Cu05 S08 117.9(3) . 2_666 ?
N00C Cu05 O009 98.8(3) . . ?
Cu02 S06 Cu03 110.95(11) . . ?
Cu02 S06 Cu04 105.44(11) . . ?
Cu04 S06 Cu03 102.00(11) . . ?
C00Y S06 Cu02 112.7(3) . . ?
C00Y S06 Cu03 114.6(3) . . ?
C00Y S06 Cu04 110.3(4) . . ?
Cu01 S07 Cu02 77.71(8) . 2_666 ?
Cu01 S07 Cu03 73.47(8) . . ?
Cu01 S07 Cu05 126.50(14) . . ?
Cu02 S07 Cu03 128.67(12) 2_666 . ?
Cu05 S07 Cu02 98.07(11) . 2_666 ?
Cu05 S07 Cu03 68.54(9) . . ?
C010 S07 Cu01 109.8(4) . . ?
C010 S07 Cu02 113.6(3) . 2_666 ?
C010 S07 Cu03 115.8(3) . . ?
C010 S07 Cu05 120.0(4) . . ?
Cu01 S08 Cu03 69.80(9) . 2_666 ?
Cu01 S08 Cu04 72.01(9) . . ?
Cu01 S08 Cu05 124.24(15) . 2_666 ?
Cu04 S08 Cu03 125.01(13) . 2_666 ?
Cu04 S08 Cu05 104.40(11) . 2_666 ?
Cu05 S08 Cu03 68.79(9) 2_666 2_666 ?
C01B S08 Cu01 111.9(2) . . ?
C01B S08 Cu03 111.99(14) . 2_666 ?
C01B S08 Cu04 118.25(18) . . ?
C01B S08 Cu05 117.3(2) . 2_666 ?
C00Z O009 Cu05 117.0(6) . . ?
C00Z O00A Cu03 125.6(6) . . ?
C00J N00B Cu02 120.9(7) . . ?
C00K N00B Cu02 123.5(7) . . ?
C00K N00B C00J 115.5(8) . . ?
C00L N00C Cu05 124.1(6) . . ?
C00L N00C C00U 116.3(8) . . ?
C00U N00C Cu05 118.9(7) . . ?
C017 O00D Cu04 116.5(9) . . ?
C00H C00G C00I 122.4(9) . . ?
C00H C00G C00S 114.6(9) . . ?
C00S C00G C00I 123.0(9) . . ?
C00G C00H H00H 119.5 . . ?
C00J C00H C00G 121.1(9) . . ?
C00J C00H H00H 119.5 . . ?
C00V C00I C00G 119.8(8) . . ?
C00X C00I C00G 120.3(8) . . ?
C00X C00I C00V 119.9(8) . . ?
N00B C00J C00H 123.9(9) . . ?
N00B C00J H00J 118.1 . . ?
C00H C00J H00J 118.1 . . ?
N00B C00K H00K 118.2 . . ?
N00B C00K C00S 123.7(10) . . ?
C00S C00K H00K 118.2 . . ?
N00C C00L H00L 117.9 . . ?
N00C C00L C00O 124.2(9) . . ?
C00O C00L H00L 117.9 . . ?
C00T C00M C00N 119.4(8) . . ?
C00W C00M C00N 120.8(8) . . ?
C00W C00M C00T 119.8(9) . . ?
C00O C00N C00M 122.7(8) . . ?
C00O C00N C019 117.4(9) . . ?
C019 C00N C00M 119.7(9) . . ?
C00L C00O H00O 120.5 . . ?
C00N C00O C00L 119.0(9) . . ?
C00N C00O H00O 120.5 . . ?
C00G C00S H00S 119.4 . . ?
C00K C00S C00G 121.2(10) . . ?
C00K C00S H00S 119.4 . . ?
C00M C00T H00T 120.4 . . ?
C00M C00T C00W 119.2(10) . 2_655 ?
C00W C00T H00T 120.4 2_655 . ?
N00C C00U H00U 118.1 . . ?
N00C C00U C019 123.7(10) . . ?
C019 C00U H00U 118.1 . . ?
C00I C00V H00V 120.0 . . ?
C00X C00V C00I 120.1(9) 2_577 . ?
C00X C00V H00V 120.0 2_577 . ?
C00M C00W C00T 121.0(9) . 2_655 ?
C00M C00W H00W 119.5 . . ?
C00T C00W H00W 119.5 2_655 . ?
C00I C00X C00V 120.0(9) . 2_577 ?
C00I C00X H00X 120.0 . . ?
C00V C00X H00X 120.0 2_577 . ?
C012 C00Y S06 108.3(7) . . ?
C014 C00Y S06 107.1(7) . . ?
C014 C00Y C012 110.3(10) . . ?
C015 C00Y S06 108.3(7) . . ?
C015 C00Y C012 111.1(10) . . ?
C015 C00Y C014 111.6(9) . . ?
O009 C00Z O00A 129.6(9) . . ?
O009 C00Z C01D 116.4(10) . . ?
O00A C00Z C01D 114.0(10) . . ?
C01A C010 S07 106.6(9) . . ?
C01C C010 S07 107.5(8) . . ?
C01C C010 C01A 110.2(9) . . ?
C01C C010 C01E 111.5(11) . . ?
C01E C010 S07 111.1(7) . . ?
C01E C010 C01A 109.8(10) . . ?
C00Y C012 H01A 109.5 . . ?
C00Y C012 H01B 109.5 . . ?
C00Y C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C00Y C014 H01D 109.5 . . ?
C00Y C014 H01E 109.5 . . ?
C00Y C014 H01F 109.5 . . ?
H01D C014 H01E 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
C00Y C015 H01G 109.5 . . ?
C00Y C015 H01H 109.5 . . ?
C00Y C015 H01I 109.5 . . ?
H01G C015 H01H 109.5 . . ?
H01G C015 H01I 109.5 . . ?
H01H C015 H01I 109.5 . . ?
O00D C017 C01G 108.7(13) . . ?
O00E C017 O00D 131.9(15) . . ?
O00E C017 C01G 119.3(13) . . ?
C00N C019 H019 120.3 . . ?
C00U C019 C00N 119.3(10) . . ?
C00U C019 H019 120.3 . . ?
C010 C01A H01J 109.5 . . ?
C010 C01A H01K 109.5 . . ?
C010 C01A H01L 109.5 . . ?
H01J C01A H01K 109.5 . . ?
H01J C01A H01L 109.5 . . ?
H01K C01A H01L 109.5 . . ?
C01F C01B S08 109.7(4) . . ?
C01F C01B C01H 109.4(4) . . ?
C01H C01B S08 108.7(6) . . ?
C01J C01B S08 107.9(8) . . ?
C01J C01B C01F 110.4(10) . . ?
C01J C01B C01H 110.7(10) . . ?
C010 C01C H01M 109.5 . . ?
C010 C01C H01N 109.5 . . ?
C010 C01C H01O 109.5 . . ?
H01M C01C H01N 109.5 . . ?
H01M C01C H01O 109.5 . . ?
H01N C01C H01O 109.5 . . ?
F00F C01D C00Z 111.8(13) . . ?
F00Q C01D F00F 106.1(13) . . ?
F00Q C01D F00R 109.5(15) . . ?
F00Q C01D C00Z 114.2(11) . . ?
F00R C01D F00F 103.0(12) . . ?
F00R C01D C00Z 111.6(13) . . ?
C010 C01E H01P 109.5 . . ?
C010 C01E H01Q 109.5 . . ?
C010 C01E H01R 109.5 . . ?
H01P C01E H01Q 109.5 . . ?
H01P C01E H01R 109.5 . . ?
H01Q C01E H01R 109.5 . . ?
C01B C01F H01S 109.5 . . ?
C01B C01F H01T 109.5 . . ?
C01B C01F H01U 109.5 . . ?
H01S C01F H01T 109.5 . . ?
H01S C01F H01U 109.5 . . ?
H01T C01F H01U 109.5 . . ?
F00P C01G F013 105.0(12) . . ?
F00P C01G C017 113.3(13) . . ?
F013 C01G C017 111.7(14) . . ?
F016 C01G F00P 107.6(16) . . ?
F016 C01G F013 107.7(16) . . ?
F016 C01G C017 111.3(12) . . ?
C01B C01H H01V 109.5 . . ?
C01B C01H H01W 109.5 . . ?
C01B C01H H01X 109.5 . . ?
H01V C01H H01W 109.5 . . ?
H01V C01H H01X 109.5 . . ?
H01W C01H H01X 109.5 . . ?
C01B C01J H01Y 109.5 . . ?
C01B C01J H 109.5 . . ?
C01B C01J HA 109.5 . . ?
H01Y C01J H 109.5 . . ?
H01Y C01J HA 109.5 . . ?
H C01J HA 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
Cu01 S07 C010 C01A -169.7(6) . . . . ?
Cu01 S07 C010 C01C 72.1(9) . . . . ?
Cu01 S07 C010 C01E -50.1(9) . . . . ?
Cu01 S08 C01B C01F -78.2(4) . . . . ?
Cu01 S08 C01B C01H 41.3(4) . . . . ?
Cu01 S08 C01B C01J 161.4(10) . . . . ?
Cu02 S06 C00Y C012 -176.2(7) . . . . ?
Cu02 S06 C00Y C014 -57.3(8) . . . . ?
Cu02 S06 C00Y C015 63.2(8) . . . . ?
Cu02 S07 C010 C01A -84.8(8) 2_666 . . . ?
Cu02 S07 C010 C01C 157.0(7) 2_666 . . . ?
Cu02 S07 C010 C01E 34.8(10) 2_666 . . . ?
Cu02 N00B C00J C00H -173.6(8) . . . . ?
Cu02 N00B C00K C00S 174.8(9) . . . . ?
Cu03 S06 C00Y C012 55.7(9) . . . . ?
Cu03 S06 C00Y C014 174.5(7) . . . . ?
Cu03 S06 C00Y C015 -64.9(8) . . . . ?
Cu03 S07 C010 C01A 109.6(7) . . . . ?
Cu03 S07 C010 C01C -8.6(10) . . . . ?
Cu03 S07 C010 C01E -130.8(8) . . . . ?
Cu03 S08 C01B C01F -154.4(4) 2_666 . . . ?
Cu03 S08 C01B C01H -34.9(4) 2_666 . . . ?
Cu03 S08 C01B C01J 85.3(10) 2_666 . . . ?
Cu03 O00A C00Z O009 -1(2) . . . . ?
Cu03 O00A C00Z C01D 178.7(10) . . . . ?
Cu04 S06 C00Y C012 -58.7(8) . . . . ?
Cu04 S06 C00Y C014 60.2(8) . . . . ?
Cu04 S06 C00Y C015 -179.3(6) . . . . ?
Cu04 S08 C01B C01F 2.4(5) . . . . ?
Cu04 S08 C01B C01H 122.0(3) . . . . ?
Cu04 S08 C01B C01J -117.9(10) . . . . ?
Cu04 O00D C017 O00E 3(2) . . . . ?
Cu04 O00D C017 C01G -176.5(8) . . . . ?
Cu05 S07 C010 C01A 30.6(8) . . . . ?
Cu05 S07 C010 C01C -87.6(9) . . . . ?
Cu05 S07 C010 C01E 150.2(8) . . . . ?
Cu05 S08 C01B C01F 128.9(4) 2_666 . . . ?
Cu05 S08 C01B C01H -111.5(3) 2_666 . . . ?
Cu05 S08 C01B C01J 8.6(10) 2_666 . . . ?
Cu05 O009 C00Z O00A -7(2) . . . . ?
Cu05 O009 C00Z C01D 173.3(10) . . . . ?
Cu05 N00C C00L C00O 169.9(8) . . . . ?
Cu05 N00C C00U C019 -172.2(10) . . . . ?
O009 C00Z C01D F00F 132.2(14) . . . . ?
O009 C00Z C01D F00Q 12(2) . . . . ?
O009 C00Z C01D F00R -113.1(15) . . . . ?
O00A C00Z C01D F00F -47.4(18) . . . . ?
O00A C00Z C01D F00Q -167.8(15) . . . . ?
O00A C00Z C01D F00R 67.3(18) . . . . ?
N00B C00K C00S C00G 0.3(18) . . . . ?
N00C C00L C00O C00N 1.7(17) . . . . ?
N00C C00U C019 C00N 2(2) . . . . ?
O00D C017 C01G F00P -173.8(13) . . . . ?
O00D C017 C01G F013 -55.6(15) . . . . ?
O00D C017 C01G F016 64.9(19) . . . . ?
O00E C017 C01G F00P 7(2) . . . . ?
O00E C017 C01G F013 125.1(14) . . . . ?
O00E C017 C01G F016 -114.5(17) . . . . ?
C00G C00H C00J N00B -2.8(16) . . . . ?
C00G C00I C00V C00X -178.3(11) . . . 2_577 ?
C00G C00I C00X C00V 178.3(11) . . . 2_577 ?
C00H C00G C00I C00V -146.9(11) . . . . ?
C00H C00G C00I C00X 32.6(16) . . . . ?
C00H C00G C00S C00K 0.9(16) . . . . ?
C00I C00G C00H C00J 180.0(9) . . . . ?
C00I C00G C00S C00K -178.8(10) . . . . ?
C00J N00B C00K C00S -2.6(16) . . . . ?
C00K N00B C00J C00H 3.8(16) . . . . ?
C00L N00C C00U C019 -1.0(18) . . . . ?
C00M C00N C00O C00L -176.7(11) . . . . ?
C00M C00N C019 C00U 175.3(11) . . . . ?
C00N C00M C00T C00W -179.9(11) . . . 2_655 ?
C00N C00M C00W C00T 179.9(11) . . . 2_655 ?
C00O C00N C019 C00U -0.8(19) . . . . ?
C00S C00G C00H C00J 0.3(15) . . . . ?
C00S C00G C00I C00V 32.8(16) . . . . ?
C00S C00G C00I C00X -147.7(11) . . . . ?
C00T C00M C00N C00O -144.5(12) . . . . ?
C00T C00M C00N C019 39.7(17) . . . . ?
C00T C00M C00W C00T -2(2) . . . 2_655 ?
C00U N00C C00L C00O -0.8(17) . . . . ?
C00V C00I C00X C00V -2(2) . . . 2_577 ?
C00W C00M C00N C00O 33.3(18) . . . . ?
C00W C00M C00N C019 -142.5(12) . . . . ?
C00W C00M C00T C00W 2(2) . . . 2_655 ?
C00X C00I C00V C00X 2(2) . . . 2_577 ?
C019 C00N C00O C00L -0.8(17) . . . . ?

_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 -0.420 0.126 777.7 191.0 '3.4 CHCl3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_240718_js_cuagtppa_90k_0m_a 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550	Calculated sin(theta_max)/wavelength =    0.5319
RESPONSE: Even though crystal data was collected up to low resolution, the 
crystal (the largest available) still diffracted quite weakly at high angle. 
On repeated recrystallisation we could get only small sized crystals.
;
####################################################################### 
# 
# 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_Cu6-dpp
_database_code_depnum_ccdc_archive 'CCDC 2400573'
loop_
_audit_author_name
_audit_author_address
'Jin Sakai'
;Tokyo University of Sciene
Japan
;
_audit_update_record             
;
2024-11-05 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_audit_creation_date             2024-09-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H43 Cu6 F3 N4 O2 S8, 2.5[CH2Cl2]'
_chemical_formula_sum            'C42.50 H48 Cl5 Cu6 F3 N4 O2 S8'
_chemical_formula_weight         1518.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_H-M_alt        'I m m a'
_space_group_name_Hall           '-I 2b 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   24.6205(9)
_cell_length_b                   17.0084(7)
_cell_length_c                   22.4482(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9400.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.908
_cell_measurement_theta_min      2.325
_shelx_estimated_absorpt_T_max   0.786
_shelx_estimated_absorpt_T_min   0.786
_exptl_absorpt_coefficient_mu    1.683
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0948 before and 0.0618 after correction.
The Ratio of minimum to maximum transmission is 0.9275.
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    1.073
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3044
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48189
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.672
_diffrn_reflns_theta_min         2.326
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_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                3525
_reflns_number_total             4702
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.045
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4702
_refine_ls_number_restraints     389
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0796
_refine_ls_restrained_S_all      1.091
_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)+(0.0100P)²+150.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.1862
_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
 O3-C16
 1.23 with sigma of 0.001
 O3-O3_$1
 2 with sigma of 0.001
 O3-Cu3
 2.05 with sigma of 0.001
 C59-C16
 1.53 with sigma of 0.001
 F2-C32 = F2-C32
 1.4 with sigma of 0.001
 F3-C32 = F2-C32 = F1-C32
 1.4 with sigma of 0.01
 F2-C32 = F3-C32 = F1-C32
 1.4 with sigma of 0.0001
 F2-F3 = F3-F1
 2.3 with sigma of 0.02
 F1-F2
 2.3 with sigma of 0.02
 O1-C15
 1.23 with sigma of 0.0001
 O2-C15
 1.23 with sigma of 0.0001
 C32-C15
 1.53 with sigma of 0.0001
 Cu2-O1
 2.05 with sigma of 0.0001
 O2-O1
 2 with sigma of 0.02
 F6-C59
 1.4 with sigma of 0.01
 O2-C32
 2.5 with sigma of 0.02
 F4-C59 = F5-C59
 1.4 with sigma of 0.001
 C59-F6
 1.4 with sigma of 0.001
 O4-O3
 2 with sigma of 0.02
 O4-C59
 2.4 with sigma of 0.02
 C59-O3
 2.4 with sigma of 0.02
 O4-C16
 1.23 with sigma of 0.001
 F5-F6 = F5-F4
 2.3 with sigma of 0.02
 F6-F4
 2.3 with sigma of 0.02
 C4-C1 = C3-C1 = C2-C1
 1.53 with sigma of 0.01
 C2-C4 = C4-C3
 2.5 with sigma of 0.02
 C2-C3
 2.5 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(F5) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(O3) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(F1) \\sim
Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: H5C(0.5) H5B(0.5) H5A(0.5) F1(0.125) F2(0.125) F3(0.125) F4(0.125)
 F5(0.125) F6(0.125) O1(0.125) O2(0.125) O3(0.125) O4(0.125) C1(0.25) C2(0.25)
 H2A(0.25) H2B(0.25) H2C(0.25) C3(0.25) H3A(0.25) H3B(0.25) H3C(0.25) C4(0.25)
 H4A(0.25) H4B(0.25) H4C(0.25) C15(0.125) C16(0.125) C32(0.125) C59(0.125)
6.a Me refined with riding coordinates:
 C5(H5C,H5B,H5A)
6.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C12(H12)
6.c Fitted hexagon refined as free rotating group:
 N1(C8,C9,C10,C11,C12)
6.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_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 0.42127(3) 0.65979(5) 0.28246(4) 0.0533(3) Uani 1 1 d . U . . .
Cu2 Cu 0.500000 0.750000 0.37186(8) 0.0715(6) Uani 1 4 d DS TU P . .
Cu3 Cu 0.500000 0.750000 0.15944(8) 0.0562(5) Uani 1 4 d DS TU P . .
S1 S 0.42342(9) 0.750000 0.21134(11) 0.0461(5) Uani 1 2 d S TU P . .
S2 S 0.500000 0.63486(15) 0.32787(12) 0.0556(6) Uani 1 2 d S TU P B .
S3 S 0.28361(10) 0.34516(10) 0.30449(11) 0.0809(8) Uani 1 1 d . U . . .
N1 N 0.35353(13) 0.6078(2) 0.31096(18) 0.0536(12) Uani 1 1 d G U . . .
C8 C 0.32752(16) 0.63923(19) 0.36048(18) 0.0510(14) Uani 1 1 d G U . . .
H8 H 0.341629 0.683588 0.379116 0.061 Uiso 1 1 calc R U . . .
C9 C 0.28042(16) 0.6044(2) 0.38213(17) 0.0569(16) Uani 1 1 d G U . . .
H9 H 0.263013 0.625457 0.415261 0.068 Uiso 1 1 calc R U . . .
C10 C 0.25933(13) 0.5381(2) 0.3543(2) 0.0557(15) Uani 1 1 d G U . . .
H10 H 0.227812 0.514810 0.368761 0.067 Uiso 1 1 calc R U . . .
C11 C 0.28534(15) 0.50665(19) 0.30476(19) 0.0480(13) Uani 1 1 d G U . . .
C12 C 0.33244(15) 0.5415(2) 0.28310(16) 0.0522(15) Uani 1 1 d G U . . .
H12 H 0.349844 0.520423 0.249969 0.063 Uiso 1 1 calc R U . . .
C5 C 0.3104(4) 0.750000 0.2005(5) 0.059(2) Uani 1 2 d S TU P . .
H5C H 0.308932 0.702605 0.223709 0.088 Uiso 0.5 1 calc R U P A -1
H5B H 0.310763 0.794653 0.226694 0.088 Uiso 0.5 1 calc R U P A -1
H5A H 0.279107 0.752742 0.175089 0.088 Uiso 0.5 1 calc R U P A -1
C6 C 0.3625(4) 0.750000 0.1621(5) 0.060(2) Uani 1 2 d S TU P . .
C7 C 0.3656(3) 0.6745(6) 0.1246(4) 0.079(2) Uani 1 1 d . U . . .
H7A H 0.401293 0.669476 0.107901 0.118 Uiso 1 1 calc R U . . .
H7B H 0.339289 0.676973 0.093063 0.118 Uiso 1 1 calc R U . . .
H7C H 0.358049 0.629824 0.149432 0.118 Uiso 1 1 calc R U . . .
C13 C 0.2652(3) 0.4359(3) 0.2741(3) 0.0543(16) Uani 1 1 d . U . . .
C14 C 0.250000 0.2894(5) 0.250000 0.075(3) Uani 1 2 d S TU P . .
F1 F 0.61941(14) 0.7797(6) 0.5713(4) 0.048(5) Uani 0.125 1 d D U P B -1
F2 F 0.5316(2) 0.8158(3) 0.5714(4) 0.048(5) Uani 0.125 1 d D U P B -1
F3 F 0.5557(5) 0.6829(2) 0.5742(4) 0.041(5) Uani 0.125 1 d D U P B -1
F4 F 0.4422(7) 0.8233(15) -0.0289(13) 0.062(6) Uani 0.125 1 d D U P C -1
F5 F 0.5344(8) 0.8335(13) -0.0425(13) 0.058(6) Uani 0.125 1 d D U P C -1
F6 F 0.4894(10) 0.7266(10) -0.0752(8) 0.059(6) Uani 0.125 1 d D U P C -1
O1 O 0.52120(13) 0.7473(19) 0.46015(9) 0.037(3) Uani 0.125 1 d D U P B -1
O2 O 0.60750(16) 0.7440(14) 0.4536(3) 0.020(4) Uani 0.125 1 d D U P B -1
O3 O 0.506(2) 0.8082(5) 0.07971(10) 0.063(4) Uani 0.125 1 d D U P C -1
O4 O 0.493(2) 0.6996(9) 0.0577(9) 0.064(6) Uani 0.125 1 d D U P C -1
C1 C 0.4970(9) 0.5517(8) 0.3813(6) 0.039(3) Uani 0.25 1 d D U P B -1
C2 C 0.5513(9) 0.5421(13) 0.4129(12) 0.031(5) Uani 0.25 1 d D U P B -1
H2A H 0.548769 0.500180 0.441425 0.047 Uiso 0.25 1 calc R U P B -1
H2B H 0.560407 0.590118 0.433032 0.047 Uiso 0.25 1 calc R U P B -1
H2C H 0.578978 0.529920 0.384228 0.047 Uiso 0.25 1 calc R U P B -1
C3 C 0.4532(9) 0.5704(15) 0.4274(12) 0.040(5) Uani 0.25 1 d D U P B -1
H3A H 0.447814 0.525707 0.452797 0.060 Uiso 0.25 1 calc R U P B -1
H3B H 0.419757 0.582740 0.407381 0.060 Uiso 0.25 1 calc R U P B -1
H3C H 0.464372 0.614673 0.450938 0.060 Uiso 0.25 1 calc R U P B -1
C4 C 0.4820(8) 0.4776(9) 0.3466(8) 0.043(5) Uani 0.25 1 d D U P B -1
H4A H 0.507553 0.469843 0.314836 0.065 Uiso 0.25 1 calc R U P B -1
H4B H 0.446156 0.483367 0.330247 0.065 Uiso 0.25 1 calc R U P B -1
H4C H 0.482766 0.433060 0.372812 0.065 Uiso 0.25 1 calc R U P B -1
C15 C 0.56617(11) 0.7533(12) 0.48359(10) 0.032(3) Uani 0.125 1 d D U P B -1
C16 C 0.503(2) 0.7645(6) 0.0362(4) 0.049(4) Uani 0.125 1 d D U P C -1
C32 C 0.56764(12) 0.75765(16) 0.55165(10) 0.039(4) Uani 0.125 1 d D U P B -1
C59 C 0.4915(7) 0.7824(9) -0.0294(5) 0.053(4) Uani 0.125 1 d D U P C -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
Cu1 S1 2.215(2) . ?
Cu1 S2 2.2308(15) . ?
Cu1 N1 1.993(3) . ?
Cu2 S2 2.193(3) 2_665 ?
Cu2 S2 2.193(3) . ?
Cu2 O1 2.05000(15) . ?
Cu3 S1 2.216(2) . ?
Cu3 S1 2.217(2) 2_665 ?
Cu3 O3 2.0502(10) . ?
Cu3 O3 2.0502(10) 2_665 ?
S1 C6 1.864(10) . ?
S2 C1 1.856(14) . ?
S3 C13 1.748(6) . ?
S3 C14 1.755(5) . ?
N1 C8 1.3900 . ?
N1 C12 1.3900 . ?
C8 H8 0.9300 . ?
C8 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C11 C13 1.472(6) . ?
C12 H12 0.9300 . ?
C5 H5C 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5A 0.9600 . ?
C5 C6 1.545(13) . ?
C6 C7 1.538(10) . ?
C6 C7 1.538(10) 11_575 ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C13 C13 1.314(13) 7_545 ?
C14 C14 1.342(18) 13 ?
F1 C32 1.40000(11) . ?
F2 C32 1.40000(11) . ?
F3 C32 1.40000(11) . ?
F4 C59 1.4001(10) . ?
F5 C59 1.4000(10) . ?
F6 C59 1.4001(10) . ?
O1 C15 1.23000(16) . ?
O2 C15 1.23000(12) . ?
O3 C16 1.2300(10) . ?
O4 C16 1.2298(10) . ?
C1 C2 1.523(10) . ?
C1 C3 1.529(9) . ?
C1 C4 1.526(9) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C15 C32 1.53000(12) . ?
C16 C59 1.5299(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
S1 Cu1 S2 116.12(9) . . ?
N1 Cu1 S1 123.97(14) . . ?
N1 Cu1 S2 119.73(14) . . ?
S2 Cu2 S2 126.48(15) . 2_665 ?
O1 Cu2 S2 114.6(9) . . ?
O1 Cu2 S2 117.1(9) . 2_665 ?
S1 Cu3 S1 116.57(15) . 2_665 ?
O3 Cu3 S1 113.5(14) . 2_665 ?
O3 Cu3 S1 121.3(15) . . ?
O3 Cu3 S1 121.3(15) 2_665 2_665 ?
O3 Cu3 S1 113.5(14) 2_665 . ?
O3 Cu3 O3 58.38(5) 2_665 . ?
Cu1 S1 Cu1 87.69(10) . 11_575 ?
Cu1 S1 Cu3 113.53(8) 11_575 . ?
Cu1 S1 Cu3 113.53(8) . . ?
C6 S1 Cu1 114.1(2) . . ?
C6 S1 Cu1 114.1(2) . 11_575 ?
C6 S1 Cu3 111.9(4) . . ?
Cu1 S2 Cu1 120.68(12) 12_655 . ?
Cu2 S2 Cu1 92.06(8) . . ?
Cu2 S2 Cu1 92.06(8) . 12_655 ?
C1 S2 Cu1 118.3(7) . 12_655 ?
C1 S2 Cu1 113.9(7) . . ?
C1 S2 Cu2 112.9(5) . . ?
C13 S3 C14 94.7(3) . . ?
C8 N1 Cu1 118.1(2) . . ?
C8 N1 C12 120.0 . . ?
C12 N1 Cu1 121.9(2) . . ?
N1 C8 H8 120.0 . . ?
N1 C8 C9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 C13 122.3(4) . . ?
C12 C11 C13 117.7(4) . . ?
N1 C12 H12 120.0 . . ?
C11 C12 N1 120.0 . . ?
C11 C12 H12 120.0 . . ?
H5C C5 H5B 109.5 . . ?
H5C C5 H5A 109.5 . . ?
H5B C5 H5A 109.5 . . ?
C6 C5 H5C 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C5 C6 S1 109.7(7) . . ?
C7 C6 S1 106.5(5) 11_575 . ?
C7 C6 S1 106.5(5) . . ?
C7 C6 C5 110.3(5) . . ?
C7 C6 C5 110.3(5) 11_575 . ?
C7 C6 C7 113.3(10) 11_575 . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C13 S3 116.8(4) . . ?
C13 C13 S3 118.0(2) 7_545 . ?
C13 C13 C11 125.2(3) 7_545 . ?
S3 C14 S3 114.6(5) 7_545 . ?
C14 C14 S3 122.7(3) 13 . ?
C14 C14 S3 122.7(3) 13 7_545 ?
C15 O1 Cu2 129.9(2) . . ?
C16 O3 Cu3 113.4(6) . . ?
C2 C1 S2 110.4(15) . . ?
C2 C1 C3 109.0(10) . . ?
C2 C1 C4 111.3(12) . . ?
C3 C1 S2 107.8(15) . . ?
C4 C1 S2 108.0(10) . . ?
C4 C1 C3 110.3(12) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 C15 C32 116.9(3) . . ?
O2 C15 O1 120.0(5) . . ?
O2 C15 C32 122.2(4) . . ?
O3 C16 C59 131.0(12) . . ?
O4 C16 O3 104.0(12) . . ?
O4 C16 C59 121.3(14) . . ?
F1 C32 F2 106.7(4) . . ?
F1 C32 F3 108.6(7) . . ?
F1 C32 C15 110.4(5) . . ?
F2 C32 F3 113.2(5) . . ?
F2 C32 C15 109.6(7) . . ?
F3 C32 C15 108.2(9) . . ?
F4 C59 F5 110.4(12) . . ?
F4 C59 F6 108.2(12) . . ?
F4 C59 C16 104(2) . . ?
F5 C59 C16 100.8(19) . . ?
F6 C59 F5 107.1(11) . . ?
F6 C59 C16 125.3(13) . . ?

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 C6 C5 -49.36(14) 11_575 . . . ?
Cu1 S1 C6 C5 49.36(14) . . . . ?
Cu1 S1 C6 C7 168.7(5) . . . 11_575 ?
Cu1 S1 C6 C7 70.0(7) 11_575 . . 11_575 ?
Cu1 S1 C6 C7 -168.7(5) 11_575 . . . ?
Cu1 S1 C6 C7 -70.0(7) . . . . ?
Cu1 S2 C1 C2 32.7(12) 12_655 . . . ?
Cu1 S2 C1 C2 -176.5(10) . . . . ?
Cu1 S2 C1 C3 -57.5(11) . . . . ?
Cu1 S2 C1 C3 151.7(10) 12_655 . . . ?
Cu1 S2 C1 C4 61.7(12) . . . . ?
Cu1 S2 C1 C4 -89.2(12) 12_655 . . . ?
Cu1 N1 C8 C9 -179.5(3) . . . . ?
Cu1 N1 C12 C11 179.5(3) . . . . ?
Cu2 S2 C1 C2 -73.2(12) . . . . ?
Cu2 S2 C1 C3 45.9(12) . . . . ?
Cu2 S2 C1 C4 165.0(9) . . . . ?
Cu2 O1 C15 O2 -17(3) . . . . ?
Cu2 O1 C15 C32 173.6(19) . . . . ?
Cu3 S1 C6 C5 180.000(0) . . . . ?
Cu3 S1 C6 C7 60.6(6) . . . . ?
Cu3 S1 C6 C7 -60.6(6) . . . 11_575 ?
Cu3 O3 C16 O4 5(5) . . . . ?
Cu3 O3 C16 C59 163(4) . . . . ?
N1 C8 C9 C10 0.0 . . . . ?
C8 N1 C12 C11 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C13 179.1(5) . . . . ?
C10 C11 C12 N1 0.0 . . . . ?
C10 C11 C13 S3 -82.8(5) . . . . ?
C10 C11 C13 C13 97.2(11) . . . 7_545 ?
C12 N1 C8 C9 0.0 . . . . ?
C12 C11 C13 S3 96.3(5) . . . . ?
C12 C11 C13 C13 -83.6(10) . . . 7_545 ?
C13 S3 C14 S3 -0.2(3) . . . 7_545 ?
C13 S3 C14 C14 179.7(3) . . . 13 ?
C13 C11 C12 N1 -179.2(4) . . . . ?
C14 S3 C13 C11 -179.0(5) . . . . ?
C14 S3 C13 C13 0.9(9) . . . 7_545 ?
O1 C15 C32 F1 -168.3(18) . . . . ?
O1 C15 C32 F2 -51(2) . . . . ?
O1 C15 C32 F3 73(2) . . . . ?
O2 C15 C32 F1 23(2) . . . . ?
O2 C15 C32 F2 139.8(17) . . . . ?
O2 C15 C32 F3 -96.3(19) . . . . ?
O3 C16 C59 F4 -55(5) . . . . ?
O3 C16 C59 F5 59(5) . . . . ?
O3 C16 C59 F6 180(4) . . . . ?
O4 C16 C59 F4 99(4) . . . . ?
O4 C16 C59 F5 -146(4) . . . . ?
O4 C16 C59 F6 -26(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 456 electrons were 
found in a volume of 4224Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2.75[CH2Cl2] per formula unit 
which account for 462 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.009 0.500 2111.5 227.9 '5 CH2Cl2'
2 0.500 -0.347 0.000 2111.5 227.9 '5 CH2Cl2'

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

data_Cu10-dpe
_database_code_depnum_ccdc_archive 'CCDC 2400577'
loop_
_audit_author_name
_audit_author_address
'Jin Sakai'
;Tokyo University of Sciene
Japan
;
_audit_update_record             
;
2024-11-06 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_audit_creation_date             2024-11-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H35 Cu5 F6 N2 O4 S3, C H2 Cl2'
_chemical_formula_sum            'C27 H37 Cl2 Cu5 F6 N4 O4 S3'
_chemical_formula_weight         1080.38
_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'
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                   13.9234(4)
_cell_length_b                   11.9576(4)
_cell_length_c                   23.9446(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.9010(10)
_cell_angle_gamma                90
_cell_volume                     3984.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7614
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.59
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.663
_shelx_estimated_absorpt_T_min   0.663
_exptl_absorpt_coefficient_mu    2.982
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0711 before and 0.0501 after correction. 
The Ratio of minimum to maximum transmission is 0.8610. 
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    1.801
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28226
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.208
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5654
_reflns_number_total             7234
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.929
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7234
_refine_ls_number_restraints     391
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.027
_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)+(0.0520P)²+23.1597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1298
_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. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12)
4.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.03223(5) 0.06291(6) 0.85230(3) 0.02268(17) Uani 1 1 d . U . . .
Cu2 Cu -0.10291(5) 0.00326(7) 0.92434(3) 0.02723(19) Uani 1 1 d . U . . .
Cu5 Cu 0.80350(5) 0.43670(6) 0.56805(3) 0.02507(18) Uani 1 1 d . U . . .
Cu3 Cu 0.86578(5) 0.70645(6) 0.52861(3) 0.02888(19) Uani 1 1 d . U . . .
Cu4 Cu 1.02980(5) 0.62607(6) 0.49043(3) 0.02310(17) Uani 1 1 d . U . . .
S1 S 0.80082(9) 0.54956(12) 0.49424(6) 0.0224(3) Uani 1 1 d . U . . .
S2 S 1.00609(9) 0.68242(11) 0.57557(6) 0.0197(3) Uani 1 1 d . U . . .
S3 S 1.04501(9) 0.60350(11) 0.40111(6) 0.0188(3) Uani 1 1 d . U . . .
F1 F -0.3175(3) -0.0060(5) 0.77006(18) 0.0615(13) Uani 1 1 d . U . . .
F2 F -0.2086(3) -0.0054(5) 0.71028(18) 0.0616(13) Uani 1 1 d . U . . .
F3 F -0.2540(3) 0.1487(4) 0.7444(2) 0.0677(14) Uani 1 1 d . U . . .
F4 F 0.7374(4) 1.0822(4) 0.5148(3) 0.0833(17) Uani 1 1 d . U . . .
F5 F 0.6715(5) 0.9743(5) 0.4567(3) 0.101(2) Uani 1 1 d . U . . .
F6 F 0.6029(4) 1.0154(5) 0.5334(3) 0.0831(17) Uani 1 1 d . U . . .
O1 O -0.1864(3) 0.0079(4) 0.85065(17) 0.0305(9) Uani 1 1 d . U . . .
O2 O -0.0747(3) 0.0583(3) 0.78926(17) 0.0277(9) Uani 1 1 d . U . . .
O3 O 0.7054(4) 0.8577(6) 0.5832(3) 0.0679(17) Uani 1 1 d . U . . .
O4 O 0.8061(3) 0.8540(4) 0.5122(2) 0.0429(11) Uani 1 1 d . U . . .
N1 N 0.1456(3) 0.1135(4) 0.8077(2) 0.0235(10) Uani 1 1 d . U . . .
C28 C 0.3893(4) 0.2162(6) 0.7199(3) 0.0337(14) Uani 1 1 d . U . . .
C29 C 0.4584(4) 0.2481(6) 0.6969(3) 0.0371(14) Uani 1 1 d . U . . .
N4 N 0.6918(3) 0.3773(5) 0.6083(2) 0.0318(11) Uani 1 1 d . U . . .
C1 C -0.1573(4) 0.0338(5) 0.8039(3) 0.0274(12) Uani 1 1 d . U . . .
C2 C -0.2343(5) 0.0430(6) 0.7571(3) 0.0382(14) Uani 1 1 d . U . . .
C3 C 0.1689(4) 0.0635(5) 0.7600(3) 0.0297(13) Uani 1 1 d . U . . .
H3 H 0.129855 0.005707 0.746579 0.036 Uiso 1 1 calc R U . . .
C4 C 0.2479(4) 0.0930(6) 0.7294(3) 0.0313(13) Uani 1 1 d . U . . .
H4 H 0.261103 0.055967 0.696412 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3070(4) 0.1794(5) 0.7492(3) 0.0306(12) Uani 1 1 d . U . . .
C6 C 0.2824(4) 0.2332(5) 0.7981(3) 0.0331(13) Uani 1 1 d . U . . .
H6 H 0.319263 0.292473 0.812009 0.040 Uiso 1 1 calc R U . . .
C7 C 0.2026(4) 0.1975(5) 0.8259(3) 0.0301(13) Uani 1 1 d . U . . .
H7 H 0.187578 0.233498 0.858942 0.036 Uiso 1 1 calc R U . . .
C8 C 0.5389(4) 0.2904(6) 0.6670(3) 0.0345(13) Uani 1 1 d . U . . .
C9 C 0.5771(5) 0.2330(6) 0.6238(3) 0.0421(15) Uani 1 1 d . U . . .
H9 H 0.552392 0.163539 0.613418 0.050 Uiso 1 1 calc R U . . .
C10 C 0.6532(5) 0.2790(6) 0.5952(3) 0.0413(15) Uani 1 1 d . U . . .
H10 H 0.677996 0.239009 0.565595 0.050 Uiso 1 1 calc R U . . .
C11 C 0.6528(5) 0.4340(7) 0.6502(3) 0.0429(16) Uani 1 1 d . U . . .
H11 H 0.678529 0.503538 0.659532 0.051 Uiso 1 1 calc R U . . .
C12 C 0.5772(5) 0.3953(7) 0.6802(3) 0.0458(16) Uani 1 1 d . U . . .
H12 H 0.552085 0.438212 0.708592 0.055 Uiso 1 1 calc R U . . .
C13 C 0.6747(4) 0.5778(6) 0.4674(3) 0.0323(13) Uani 1 1 d . U . . .
C14 C 0.6356(5) 0.4686(7) 0.4431(3) 0.0463(17) Uani 1 1 d . U . . .
H14A H 0.672805 0.446996 0.411830 0.069 Uiso 1 1 calc R U . . .
H14B H 0.569728 0.478776 0.430961 0.069 Uiso 1 1 calc R U . . .
H14C H 0.639476 0.411280 0.471130 0.069 Uiso 1 1 calc R U . . .
C15 C 0.6158(4) 0.6142(7) 0.5164(3) 0.0462(18) Uani 1 1 d . U . . .
H15A H 0.611372 0.553502 0.542398 0.069 Uiso 1 1 calc R U . . .
H15B H 0.552474 0.635021 0.503085 0.069 Uiso 1 1 calc R U . . .
H15C H 0.646193 0.677015 0.534559 0.069 Uiso 1 1 calc R U . . .
C16 C 0.6792(5) 0.6685(6) 0.4230(3) 0.0409(16) Uani 1 1 d . U . . .
H16A H 0.709864 0.733753 0.438759 0.061 Uiso 1 1 calc R U . . .
H16B H 0.615219 0.687245 0.410073 0.061 Uiso 1 1 calc R U . . .
H16C H 0.715306 0.641827 0.392292 0.061 Uiso 1 1 calc R U . . .
C17 C 1.0223(4) 0.7369(5) 0.3612(2) 0.0245(12) Uani 1 1 d . U . . .
C18 C 1.0344(6) 0.7114(6) 0.3001(3) 0.0430(17) Uani 1 1 d . U . . .
H18A H 1.098279 0.684082 0.294688 0.065 Uiso 1 1 calc R U . . .
H18B H 1.024096 0.778250 0.278552 0.065 Uiso 1 1 calc R U . . .
H18C H 0.988575 0.655575 0.288220 0.065 Uiso 1 1 calc R U . . .
C19 C 1.0947(5) 0.8242(5) 0.3814(3) 0.0377(15) Uani 1 1 d . U . . .
H19A H 1.087238 0.837723 0.420528 0.057 Uiso 1 1 calc R U . . .
H19B H 1.084074 0.892497 0.361012 0.057 Uiso 1 1 calc R U . . .
H19C H 1.158621 0.797671 0.375371 0.057 Uiso 1 1 calc R U . . .
C20 C 0.9202(5) 0.7744(6) 0.3730(3) 0.0449(17) Uani 1 1 d . U . . .
H20A H 0.875839 0.715771 0.362867 0.067 Uiso 1 1 calc R U . . .
H20B H 0.904843 0.840184 0.351501 0.067 Uiso 1 1 calc R U . . .
H20C H 0.915533 0.790930 0.412064 0.067 Uiso 1 1 calc R U . . .
C21 C 1.0737(5) 0.8122(5) 0.5934(3) 0.0338(14) Uani 1 1 d . U . . .
C22 C 1.1797(6) 0.7868(7) 0.5993(5) 0.078(3) Uani 1 1 d . U . . .
H22A H 1.190583 0.733480 0.628850 0.117 Uiso 1 1 calc R U . . .
H22B H 1.214306 0.854348 0.608023 0.117 Uiso 1 1 calc R U . . .
H22C H 1.201619 0.756352 0.564916 0.117 Uiso 1 1 calc R U . . .
C23 C 1.0530(5) 0.9007(5) 0.5495(3) 0.0350(15) Uani 1 1 d . U . . .
H23A H 1.074157 0.874753 0.513967 0.053 Uiso 1 1 calc R U . . .
H23B H 1.086627 0.968186 0.559560 0.053 Uiso 1 1 calc R U . . .
H23C H 0.985217 0.915193 0.546991 0.053 Uiso 1 1 calc R U . . .
C24 C 1.0349(9) 0.8520(8) 0.6491(4) 0.089(3) Uani 1 1 d . U . . .
H24A H 0.967866 0.869520 0.644284 0.134 Uiso 1 1 calc R U . . .
H24B H 1.069433 0.917451 0.661386 0.134 Uiso 1 1 calc R U . . .
H24C H 1.043130 0.793864 0.676489 0.134 Uiso 1 1 calc R U . . .
C25 C 0.7378(5) 0.8906(6) 0.5392(3) 0.0460(16) Uani 1 1 d . U . . .
C26 C 0.6849(6) 0.9884(7) 0.5105(4) 0.0561(18) Uani 1 1 d . U . . .
Cl Cl 0.4561(2) 0.7206(2) 0.65603(14) 0.0953(10) Uani 1 1 d . U . . .
Cl1 Cl 0.4673(2) 0.9609(2) 0.66203(12) 0.0802(8) Uani 1 1 d . U . . .
C27 C 0.4770(7) 0.8438(8) 0.6194(4) 0.072(2) Uani 1 1 d . U . . .
H27A H 0.540873 0.841351 0.604438 0.086 Uiso 1 1 calc R U . . .
H27B H 0.430979 0.849633 0.588221 0.086 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.6907(9) . ?
Cu1 S2 2.3175(15) 2_646 ?
Cu1 S3 2.3115(15) 4_466 ?
Cu1 O2 2.086(4) . ?
Cu1 N1 2.027(5) . ?
Cu2 Cu4 2.6869(10) 2_646 ?
Cu2 Cu4 2.8490(10) 4_466 ?
Cu2 S1 2.2684(15) 4_466 ?
Cu2 S2 2.5311(15) 2_646 ?
Cu2 S3 2.5013(14) 4_466 ?
Cu2 O1 2.081(4) . ?
Cu5 Cu4 2.8508(9) 3_766 ?
Cu5 S1 2.2232(16) . ?
Cu5 S3 2.2632(15) 3_766 ?
Cu5 N4 1.988(5) . ?
Cu3 Cu4 2.6671(10) . ?
Cu3 S1 2.2283(16) . ?
Cu3 S2 2.2400(15) . ?
Cu3 O4 1.984(5) . ?
Cu4 S2 2.1825(15) . ?
Cu4 S3 2.1731(15) . ?
S1 C13 1.880(6) . ?
S2 C21 1.857(6) . ?
S3 C17 1.880(6) . ?
F1 C2 1.343(8) . ?
F2 C2 1.323(8) . ?
F3 C2 1.327(8) . ?
F4 C26 1.340(10) . ?
F5 C26 1.309(11) . ?
F6 C26 1.322(10) . ?
O1 C1 1.243(7) . ?
O2 C1 1.248(7) . ?
O3 C25 1.226(10) . ?
O4 C25 1.246(9) . ?
N1 C3 1.339(8) . ?
N1 C7 1.344(8) . ?
C28 C29 1.188(9) . ?
C28 C5 1.433(8) . ?
C29 C8 1.441(8) . ?
N4 C10 1.326(9) . ?
N4 C11 1.339(9) . ?
C1 C2 1.527(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.394(9) . ?
C5 C6 1.389(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.365(10) . ?
C8 C12 1.394(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.394(9) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.374(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.524(10) . ?
C13 C15 1.516(9) . ?
C13 C16 1.521(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.510(9) . ?
C17 C19 1.519(8) . ?
C17 C20 1.527(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.509(11) . ?
C21 C23 1.512(9) . ?
C21 C24 1.531(11) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.532(11) . ?
Cl C27 1.744(10) . ?
Cl1 C27 1.741(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?

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
S2 Cu1 Cu2 60.17(4) 2_646 . ?
S3 Cu1 Cu2 59.43(4) 4_466 . ?
S3 Cu1 S2 99.78(5) 4_466 2_646 ?
O2 Cu1 Cu2 87.66(11) . . ?
O2 Cu1 S2 112.28(12) . 2_646 ?
O2 Cu1 S3 112.60(12) . 4_466 ?
N1 Cu1 Cu2 171.93(14) . . ?
N1 Cu1 S2 114.27(14) . 2_646 ?
N1 Cu1 S3 118.38(14) . 4_466 ?
N1 Cu1 O2 100.15(18) . . ?
Cu1 Cu2 Cu4 92.61(3) . 4_466 ?
Cu4 Cu2 Cu1 94.97(3) 2_646 . ?
Cu4 Cu2 Cu4 69.65(3) 2_646 4_466 ?
S1 Cu2 Cu1 171.77(5) 4_466 . ?
S1 Cu2 Cu4 79.05(4) 4_466 2_646 ?
S1 Cu2 Cu4 80.05(4) 4_466 4_466 ?
S1 Cu2 S2 124.24(6) 4_466 2_646 ?
S1 Cu2 S3 122.21(6) 4_466 4_466 ?
S2 Cu2 Cu1 52.59(4) 2_646 . ?
S2 Cu2 Cu4 49.34(4) 2_646 2_646 ?
S2 Cu2 Cu4 97.08(4) 2_646 4_466 ?
S3 Cu2 Cu1 52.72(4) 4_466 . ?
S3 Cu2 Cu4 98.85(4) 4_466 2_646 ?
S3 Cu2 Cu4 47.38(4) 4_466 4_466 ?
S3 Cu2 S2 89.41(5) 4_466 2_646 ?
O1 Cu2 Cu1 80.36(11) . . ?
O1 Cu2 Cu4 145.01(13) . 4_466 ?
O1 Cu2 Cu4 144.70(13) . 2_646 ?
O1 Cu2 S1 107.80(12) . 4_466 ?
O1 Cu2 S2 105.11(13) . 2_646 ?
O1 Cu2 S3 105.44(12) . 4_466 ?
S1 Cu5 Cu4 76.22(4) . 3_766 ?
S1 Cu5 S3 112.29(5) . 3_766 ?
S3 Cu5 Cu4 48.64(4) 3_766 3_766 ?
N4 Cu5 Cu4 143.81(16) . 3_766 ?
N4 Cu5 S1 127.55(16) . . ?
N4 Cu5 S3 120.11(16) . 3_766 ?
S1 Cu3 Cu4 84.93(4) . . ?
S1 Cu3 S2 114.45(6) . . ?
S2 Cu3 Cu4 51.93(4) . . ?
O4 Cu3 Cu4 127.61(14) . . ?
O4 Cu3 S1 120.86(15) . . ?
O4 Cu3 S2 124.50(15) . . ?
Cu2 Cu4 Cu2 110.35(3) 2_656 4_665 ?
Cu2 Cu4 Cu5 96.19(3) 4_665 3_766 ?
Cu2 Cu4 Cu5 86.28(3) 2_656 3_766 ?
Cu3 Cu4 Cu2 104.11(3) . 2_656 ?
Cu3 Cu4 Cu2 80.74(3) . 4_665 ?
Cu3 Cu4 Cu5 169.61(4) . 3_766 ?
S2 Cu4 Cu2 124.82(5) . 4_665 ?
S2 Cu4 Cu2 61.61(4) . 2_656 ?
S2 Cu4 Cu5 133.70(5) . 3_766 ?
S2 Cu4 Cu3 53.90(4) . . ?
S3 Cu4 Cu2 129.26(5) . 2_656 ?
S3 Cu4 Cu2 57.89(4) . 4_665 ?
S3 Cu4 Cu5 51.42(4) . 3_766 ?
S3 Cu4 Cu3 119.64(5) . . ?
S3 Cu4 S2 168.62(6) . . ?
Cu5 S1 Cu2 115.01(7) . 4_665 ?
Cu5 S1 Cu3 102.80(6) . . ?
Cu3 S1 Cu2 105.33(6) . 4_665 ?
C13 S1 Cu2 111.5(2) . 4_665 ?
C13 S1 Cu5 111.8(2) . . ?
C13 S1 Cu3 109.7(2) . . ?
Cu1 S2 Cu2 67.25(4) 2_656 2_656 ?
Cu3 S2 Cu1 103.57(6) . 2_656 ?
Cu3 S2 Cu2 124.38(6) . 2_656 ?
Cu4 S2 Cu1 123.46(6) . 2_656 ?
Cu4 S2 Cu2 69.05(4) . 2_656 ?
Cu4 S2 Cu3 74.17(5) . . ?
C21 S2 Cu1 118.1(2) . 2_656 ?
C21 S2 Cu2 116.2(2) . 2_656 ?
C21 S2 Cu3 115.8(2) . . ?
C21 S2 Cu4 112.4(2) . . ?
Cu1 S3 Cu2 67.85(4) 4_665 4_665 ?
Cu5 S3 Cu1 92.14(5) 3_766 4_665 ?
Cu5 S3 Cu2 125.76(6) 3_766 4_665 ?
Cu4 S3 Cu1 126.59(6) . 4_665 ?
Cu4 S3 Cu2 74.73(5) . 4_665 ?
Cu4 S3 Cu5 79.94(5) . 3_766 ?
C17 S3 Cu1 117.69(19) . 4_665 ?
C17 S3 Cu2 114.84(18) . 4_665 ?
C17 S3 Cu5 119.01(19) . 3_766 ?
C17 S3 Cu4 111.98(19) . . ?
C1 O1 Cu2 125.5(4) . . ?
C1 O2 Cu1 116.5(4) . . ?
C25 O4 Cu3 122.0(5) . . ?
C3 N1 Cu1 122.1(4) . . ?
C3 N1 C7 117.0(5) . . ?
C7 N1 Cu1 120.9(4) . . ?
C29 C28 C5 178.2(8) . . ?
C28 C29 C8 176.9(7) . . ?
C10 N4 Cu5 121.2(5) . . ?
C10 N4 C11 117.1(5) . . ?
C11 N4 Cu5 121.7(4) . . ?
O1 C1 O2 129.9(6) . . ?
O1 C1 C2 115.9(5) . . ?
O2 C1 C2 114.1(5) . . ?
F1 C2 C1 112.9(5) . . ?
F2 C2 F1 105.3(6) . . ?
F2 C2 F3 106.4(6) . . ?
F2 C2 C1 112.8(6) . . ?
F3 C2 F1 107.1(6) . . ?
F3 C2 C1 111.8(6) . . ?
N1 C3 H3 118.1 . . ?
N1 C3 C4 123.8(6) . . ?
C4 C3 H3 118.1 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.6(6) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C28 122.2(6) . . ?
C6 C5 C28 119.6(6) . . ?
C6 C5 C4 118.1(5) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.2(6) . . ?
C7 C6 H6 120.4 . . ?
N1 C7 C6 123.4(6) . . ?
N1 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
C9 C8 C29 121.9(6) . . ?
C9 C8 C12 117.9(6) . . ?
C12 C8 C29 120.2(6) . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(7) . . ?
C10 C9 H9 120.1 . . ?
N4 C10 C9 122.8(7) . . ?
N4 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N4 C11 H11 118.1 . . ?
N4 C11 C12 123.9(7) . . ?
C12 C11 H11 118.1 . . ?
C8 C12 H12 120.7 . . ?
C11 C12 C8 118.6(7) . . ?
C11 C12 H12 120.7 . . ?
C14 C13 S1 107.1(5) . . ?
C15 C13 S1 108.1(5) . . ?
C15 C13 C14 110.2(6) . . ?
C15 C13 C16 111.8(6) . . ?
C16 C13 S1 107.9(4) . . ?
C16 C13 C14 111.5(6) . . ?
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 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 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 . . ?
C18 C17 S3 107.4(4) . . ?
C18 C17 C19 110.7(5) . . ?
C18 C17 C20 111.9(6) . . ?
C19 C17 S3 108.9(4) . . ?
C19 C17 C20 110.6(5) . . ?
C20 C17 S3 107.3(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 S2 109.9(5) . . ?
C22 C21 C23 111.7(6) . . ?
C22 C21 C24 110.6(8) . . ?
C23 C21 S2 110.0(4) . . ?
C23 C21 C24 108.9(6) . . ?
C24 C21 S2 105.6(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 . . ?
O3 C25 O4 130.0(7) . . ?
O3 C25 C26 116.4(7) . . ?
O4 C25 C26 113.5(7) . . ?
F4 C26 C25 110.6(7) . . ?
F5 C26 F4 104.0(8) . . ?
F5 C26 F6 110.0(8) . . ?
F5 C26 C25 113.2(7) . . ?
F6 C26 F4 103.9(7) . . ?
F6 C26 C25 114.2(7) . . ?
Cl C27 H27A 109.3 . . ?
Cl C27 H27B 109.3 . . ?
Cl1 C27 Cl 111.5(6) . . ?
Cl1 C27 H27A 109.3 . . ?
Cl1 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?

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
Cu1 S2 C21 C22 82.7(6) 2_656 . . . ?
Cu1 S2 C21 C23 -154.1(4) 2_656 . . . ?
Cu1 S2 C21 C24 -36.7(7) 2_656 . . . ?
Cu1 S3 C17 C18 -20.1(5) 4_665 . . . ?
Cu1 S3 C17 C19 -139.9(4) 4_665 . . . ?
Cu1 S3 C17 C20 100.3(4) 4_665 . . . ?
Cu1 O2 C1 O1 -2.4(9) . . . . ?
Cu1 O2 C1 C2 174.3(4) . . . . ?
Cu1 N1 C3 C4 -177.5(5) . . . . ?
Cu1 N1 C7 C6 178.0(5) . . . . ?
Cu2 S1 C13 C14 62.1(5) 4_665 . . . ?
Cu2 S1 C13 C15 -179.1(4) 4_665 . . . ?
Cu2 S1 C13 C16 -58.1(5) 4_665 . . . ?
Cu2 S2 C21 C22 5.7(6) 2_656 . . . ?
Cu2 S2 C21 C23 129.0(4) 2_656 . . . ?
Cu2 S2 C21 C24 -113.6(6) 2_656 . . . ?
Cu2 S3 C17 C18 -97.0(4) 4_665 . . . ?
Cu2 S3 C17 C19 143.1(4) 4_665 . . . ?
Cu2 S3 C17 C20 23.4(5) 4_665 . . . ?
Cu2 O1 C1 O2 2.8(10) . . . . ?
Cu2 O1 C1 C2 -173.8(4) . . . . ?
Cu5 S1 C13 C14 -68.2(5) . . . . ?
Cu5 S1 C13 C15 50.5(5) . . . . ?
Cu5 S1 C13 C16 171.6(4) . . . . ?
Cu5 S3 C17 C18 89.7(4) 3_766 . . . ?
Cu5 S3 C17 C19 -30.1(5) 3_766 . . . ?
Cu5 S3 C17 C20 -149.8(4) 3_766 . . . ?
Cu5 N4 C10 C9 177.7(6) . . . . ?
Cu5 N4 C11 C12 -178.4(6) . . . . ?
Cu3 S1 C13 C14 178.4(4) . . . . ?
Cu3 S1 C13 C15 -62.8(5) . . . . ?
Cu3 S1 C13 C16 58.2(5) . . . . ?
Cu3 S2 C21 C22 -153.7(5) . . . . ?
Cu3 S2 C21 C23 -30.4(6) . . . . ?
Cu3 S2 C21 C24 86.9(6) . . . . ?
Cu3 O4 C25 O3 12.6(12) . . . . ?
Cu3 O4 C25 C26 -164.2(5) . . . . ?
Cu4 S2 C21 C22 -71.1(6) . . . . ?
Cu4 S2 C21 C23 52.2(5) . . . . ?
Cu4 S2 C21 C24 169.5(6) . . . . ?
Cu4 S3 C17 C18 -179.8(4) . . . . ?
Cu4 S3 C17 C19 60.4(4) . . . . ?
Cu4 S3 C17 C20 -59.3(5) . . . . ?
O1 C1 C2 F1 -16.3(9) . . . . ?
O1 C1 C2 F2 -135.6(6) . . . . ?
O1 C1 C2 F3 104.6(7) . . . . ?
O2 C1 C2 F1 166.5(6) . . . . ?
O2 C1 C2 F2 47.3(8) . . . . ?
O2 C1 C2 F3 -72.5(8) . . . . ?
O3 C25 C26 F4 108.2(9) . . . . ?
O3 C25 C26 F5 -135.5(9) . . . . ?
O3 C25 C26 F6 -8.5(12) . . . . ?
O4 C25 C26 F4 -74.5(9) . . . . ?
O4 C25 C26 F5 41.8(10) . . . . ?
O4 C25 C26 F6 168.8(7) . . . . ?
N1 C3 C4 C5 0.2(10) . . . . ?
C28 C5 C6 C7 179.6(6) . . . . ?
C29 C8 C9 C10 178.2(7) . . . . ?
C29 C8 C12 C11 -178.8(7) . . . . ?
N4 C11 C12 C8 0.9(12) . . . . ?
C3 N1 C7 C6 -0.2(9) . . . . ?
C3 C4 C5 C28 -179.2(6) . . . . ?
C3 C4 C5 C6 -1.3(9) . . . . ?
C4 C5 C6 C7 1.7(10) . . . . ?
C5 C6 C7 N1 -1.0(10) . . . . ?
C7 N1 C3 C4 0.6(9) . . . . ?
C8 C9 C10 N4 0.5(12) . . . . ?
C9 C8 C12 C11 -1.9(11) . . . . ?
C10 N4 C11 C12 0.9(11) . . . . ?
C11 N4 C10 C9 -1.6(11) . . . . ?
C12 C8 C9 C10 1.3(11) . . . . ?

_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_Cu10-dpt
_database_code_depnum_ccdc_archive 'CCDC 2400578'
loop_
_audit_author_name
_audit_author_address
'Jin Sakai'
;Tokyo University of Sciene
Japan
;
_audit_update_record             
;
2024-11-05 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_audit_creation_date             2024-07-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        n/a
_chemical_formula_moiety         
'C2.72 H3.12 Cu0.4 F0.48 N0.16 O0.32 S0.4, 0.08[CH2Cl2]'
_chemical_formula_sum            
'C2.80 H3.28 Cl0.16 Cu0.40 F0.48 N0.16 O0.32 S0.40'
_chemical_formula_weight         97.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   20.5359(10)
_cell_length_b                   15.9060(8)
_cell_length_c                   18.1932(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.802(2)
_cell_angle_gamma                90
_cell_volume                     5795.0(5)
_cell_formula_units_Z            50
_cell_measurement_reflns_used    9544
_cell_measurement_temperature    90.15
_cell_measurement_theta_max      25.410
_cell_measurement_theta_min      2.296
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.128
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0680 before and 0.0529 after correction.
The Ratio of minimum to maximum transmission is 0.8691.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_colour_lustre     Orange
_exptl_crystal_colour_modifier   n/a
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2440
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58049
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.638
_diffrn_reflns_theta_min         2.123
_diffrn_ambient_temperature      90.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'D8 QUEST'
_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                7564
_reflns_number_total             11971
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.011
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         11971
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.051
_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)+(0.0812P)²+10.7858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1738
_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
 C00Y-F016 \\sim C00Y-F0
 with sigma of 0.02
 F00J-C00Y \\sim F00K-C00Y
 with sigma of 0.02
 F00G-C00Y \\sim F00H-C00Y
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F00J) \\sim Ueq, Uanis(F016) \\sim Ueq, Uanis(F00H) \\sim Ueq,
Uanis(F00G) \\sim Ueq, Uanis(F0) \\sim Ueq, Uanis(F00K) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.001
4. Rigid body (RIGU) restrains
 F016, F00G, F00J
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F0)=1-FVAR(1)
 Sof(F016)=FVAR(1)
 Sof(F00K)=1-FVAR(2)
 Sof(F00J)=FVAR(2)
 Sof(F00H)=1-FVAR(3)
 Sof(F00G)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00N(H00N), C00O(H00O), C00Q(H00Q), C00T(H00T), C00U(H00U),
 C010(H010), C011(H011), C012(H012), C019(H019), C01F(H01M), C01I(H01T)
6.b Idealised Me refined as rotating group:
 C00P(H00A,H00B,H00C), C00V(H00D,H00E,H00F), C00Z(H00G,H00H,H00I), C014(H01A,
 H01B,H01C), C01A(H01D,H01E,H01F), C01B(H01G,H01H,H01I), C01C(H01J,H01K,H01L),
 C01G(H01N,H01O,H01P), C01H(H01Q,H01R,H01S)
;
_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
Cu01 Cu 0.13735(3) 0.61764(4) 0.07012(4) 0.03642(18) Uani 1 1 d . . . . .
Cu02 Cu 0.00432(3) 0.40563(4) -0.01125(4) 0.03506(18) Uani 1 1 d . . . . .
Cu03 Cu 0.86961(4) 1.03429(4) 0.60617(4) 0.03959(19) Uani 1 1 d . . . . .
Cu04 Cu 0.13272(4) 0.39315(4) 0.05307(4) 0.04041(19) Uani 1 1 d . . . . .
Cu05 Cu 1.00439(4) 1.01083(6) 0.62352(4) 0.0510(2) Uani 1 1 d . . . . .
S006 S 0.11531(7) 0.49903(8) 0.12577(8) 0.0331(3) Uani 1 1 d . . . . .
S007 S 0.08666(7) 0.40961(8) -0.06982(8) 0.0343(3) Uani 1 1 d . . . . .
S008 S -0.07286(7) 0.37153(8) 0.04707(8) 0.0346(3) Uani 1 1 d . . . . .
S009 S 0.39139(8) 0.90450(11) 0.28861(10) 0.0500(4) Uani 1 1 d . . . . .
S00A S 0.52376(8) 0.98504(11) 0.39708(11) 0.0567(5) Uani 1 1 d . . . . .
O00B O 0.8890(2) 1.0433(3) 0.7229(2) 0.0471(10) Uani 1 1 d . . . . .
O00C O 0.9988(2) 1.0216(3) 0.7350(2) 0.0503(11) Uani 1 1 d . . . . .
N00D N 0.1965(2) 0.7067(3) 0.1240(3) 0.0384(11) Uani 1 1 d . . . . .
O00E O 0.1771(3) 0.2916(3) 0.1011(3) 0.0643(13) Uani 1 1 d . . . . .
N00F N 0.7705(2) 1.0418(3) 0.5626(3) 0.0426(12) Uani 1 1 d . . . . .
F00G F 0.9658(6) 1.1072(4) 0.8708(4) 0.053(3) Uani 0.60(3) 1 d D U P A 1
C00H C -0.0555(3) 0.2638(3) 0.0879(3) 0.0401(14) Uani 1 1 d . . . . .
C00I C 0.2713(3) 0.8372(3) 0.2092(3) 0.0388(13) Uani 1 1 d . . . . .
F00J F 1.0195(5) 1.0048(8) 0.8804(4) 0.067(3) Uani 0.60(2) 1 d D U P A 1
C00K C 0.6357(3) 1.0584(4) 0.4867(3) 0.0403(13) Uani 1 1 d . . . . .
C00L C 0.7340(3) 1.1116(4) 0.5702(3) 0.0405(14) Uani 1 1 d . . . . .
H00L H 0.755528 1.155528 0.601872 0.049 Uiso 1 1 calc R U . . .
C00M C 0.9481(3) 1.0313(4) 0.7586(3) 0.0432(14) Uani 1 1 d . . . . .
C00N C 0.1691(3) 0.7640(4) 0.1619(3) 0.0405(14) Uani 1 1 d . . . . .
H00N H 0.122616 0.759126 0.159773 0.049 Uiso 1 1 calc R U . . .
C00O C 0.2022(3) 0.8287(4) 0.2034(3) 0.0432(14) Uani 1 1 d . . . . .
H00O H 0.178937 0.867456 0.227948 0.052 Uiso 1 1 calc R U . . .
C00P C 0.1533(3) 0.4017(3) 0.2543(3) 0.0436(14) Uani 1 1 d . . . . .
H00A H 0.156446 0.356403 0.218730 0.065 Uiso 1 1 calc R U . . .
H00B H 0.107834 0.403836 0.262738 0.065 Uiso 1 1 calc R U . . .
H00C H 0.184948 0.391086 0.302239 0.065 Uiso 1 1 calc R U . . .
C00Q C 0.2802(3) 0.9801(4) 0.2698(3) 0.0429(14) Uani 1 1 d . . . . .
H00Q H 0.234208 0.993864 0.253719 0.052 Uiso 1 1 calc R U . . .
C00R C 0.3061(3) 0.9071(4) 0.2525(3) 0.0421(14) Uani 1 1 d . . . . .
C00S C 0.0869(3) 0.3147(4) -0.1299(3) 0.0437(14) Uani 1 1 d . . . . .
C00T C 0.3272(3) 1.0343(4) 0.3139(4) 0.0490(16) Uani 1 1 d . . . . .
H00T H 0.316372 1.087587 0.331539 0.059 Uiso 1 1 calc R U . . .
C00U C 0.6724(3) 0.9878(4) 0.4798(4) 0.0460(15) Uani 1 1 d . . . . .
H00U H 0.652254 0.942826 0.448469 0.055 Uiso 1 1 calc R U . . .
C00V C 0.2419(3) 0.4867(4) 0.2118(4) 0.0532(17) Uani 1 1 d . . . . .
H00D H 0.272316 0.477192 0.260737 0.080 Uiso 1 1 calc R U . . .
H00E H 0.251790 0.541143 0.191563 0.080 Uiso 1 1 calc R U . . .
H00F H 0.247656 0.441901 0.176795 0.080 Uiso 1 1 calc R U . . .
C00W C 0.1702(3) 0.4864(3) 0.2215(3) 0.0391(14) Uani 1 1 d . . . . .
C00X C 0.5655(3) 1.0661(4) 0.4486(3) 0.0440(14) Uani 1 1 d . . . . .
C00Y C 0.9569(3) 1.0296(4) 0.8437(4) 0.0454(15) Uani 1 1 d D . . . .
C00Z C 0.1568(3) 0.5583(4) 0.2705(3) 0.0473(15) Uani 1 1 d . . . . .
H00G H 0.109448 0.558569 0.272257 0.071 Uiso 1 1 calc R U . . .
H00H H 0.168127 0.611634 0.249338 0.071 Uiso 1 1 calc R U . . .
H00I H 0.184146 0.551411 0.321568 0.071 Uiso 1 1 calc R U . . .
C010 C 0.7382(3) 0.9817(4) 0.5179(4) 0.0501(16) Uani 1 1 d . . . . .
H010 H 0.761874 0.931741 0.512035 0.060 Uiso 1 1 calc R U . . .
C011 C 0.6677(3) 1.1224(4) 0.5348(3) 0.0450(15) Uani 1 1 d . . . . .
H011 H 0.644249 1.171808 0.542847 0.054 Uiso 1 1 calc R U . . .
C012 C 0.2628(3) 0.7137(4) 0.1302(3) 0.0461(15) Uani 1 1 d . . . . .
H012 H 0.284906 0.673775 0.105452 0.055 Uiso 1 1 calc R U . . .
C013 C 0.3899(3) 1.0020(4) 0.3283(4) 0.0462(15) Uani 1 1 d . . . . .
C014 C 0.0163(3) 0.2617(4) 0.1284(4) 0.0593(19) Uani 1 1 d . . . . .
H01A H 0.044475 0.275640 0.093166 0.089 Uiso 1 1 calc R U . . .
H01B H 0.027614 0.205390 0.149122 0.089 Uiso 1 1 calc R U . . .
H01C H 0.023795 0.302863 0.169559 0.089 Uiso 1 1 calc R U . . .
C015 C 0.2350(4) 0.2722(5) 0.1031(4) 0.0640(19) Uani 1 1 d . . . . .
F016 F 0.9001(5) 1.0045(7) 0.8651(4) 0.074(3) Uani 0.59(2) 1 d D U P A 1
O017 O 0.2759(3) 0.3017(4) 0.0739(4) 0.103(2) Uani 1 1 d . . . . .
C018 C 0.4505(3) 1.0402(4) 0.3753(4) 0.0476(15) Uani 1 1 d . . . . .
C019 C 0.3000(3) 0.7778(4) 0.1717(4) 0.0491(15) Uani 1 1 d . . . . .
H019 H 0.346649 0.780447 0.174234 0.059 Uiso 1 1 calc R U . . .
C01A C -0.0656(5) 0.2001(4) 0.0244(4) 0.080(3) Uani 1 1 d . . . . .
H01D H -0.111562 0.203715 -0.005229 0.120 Uiso 1 1 calc R U . . .
H01E H -0.057197 0.143477 0.045560 0.120 Uiso 1 1 calc R U . . .
H01F H -0.034495 0.212087 -0.008049 0.120 Uiso 1 1 calc R U . . .
C01B C 0.0157(4) 0.2999(5) -0.1752(4) 0.068(2) Uani 1 1 d . . . . .
H01G H 0.003216 0.344876 -0.212516 0.102 Uiso 1 1 calc R U . . .
H01H H -0.015124 0.299885 -0.141058 0.102 Uiso 1 1 calc R U . . .
H01I H 0.013348 0.245601 -0.201041 0.102 Uiso 1 1 calc R U . . .
C01C C 0.1333(4) 0.3291(4) -0.1807(4) 0.064(2) Uani 1 1 d . . . . .
H01J H 0.135246 0.278435 -0.210820 0.096 Uiso 1 1 calc R U . . .
H01K H 0.177919 0.341887 -0.150611 0.096 Uiso 1 1 calc R U . . .
H01L H 0.117174 0.376434 -0.214329 0.096 Uiso 1 1 calc R U . . .
F01D F 0.3069(4) 0.1517(5) 0.1378(6) 0.184(4) Uani 1 1 d . . . . .
F01E F 0.2091(4) 0.1392(4) 0.1529(6) 0.166(4) Uani 1 1 d . . . . .
C01F C 0.5228(3) 1.1320(4) 0.4494(5) 0.076(3) Uani 1 1 d . . . . .
H01M H 0.535783 1.183309 0.475283 0.091 Uiso 1 1 calc R U . . .
C01G C 0.1092(4) 0.2383(4) -0.0769(4) 0.073(2) Uani 1 1 d . . . . .
H01N H 0.079808 0.233248 -0.041433 0.109 Uiso 1 1 calc R U . . .
H01O H 0.155296 0.246722 -0.048912 0.109 Uiso 1 1 calc R U . . .
H01P H 0.106487 0.186868 -0.107085 0.109 Uiso 1 1 calc R U . . .
C01H C -0.1015(4) 0.2492(5) 0.1387(5) 0.081(3) Uani 1 1 d . . . . .
H01Q H -0.098733 0.296515 0.173711 0.121 Uiso 1 1 calc R U . . .
H01R H -0.088946 0.197193 0.167159 0.121 Uiso 1 1 calc R U . . .
H01S H -0.147307 0.244231 0.108748 0.121 Uiso 1 1 calc R U . . .
C01I C 0.4577(4) 1.1160(4) 0.4077(5) 0.079(3) Uani 1 1 d . . . . .
H01T H 0.422178 1.155255 0.403117 0.095 Uiso 1 1 calc R U . . .
F01J F 0.2715(5) 0.2141(5) 0.2232(5) 0.189(4) Uani 1 1 d . . . . .
C01K C 0.2556(6) 0.1920(7) 0.1514(7) 0.097(3) Uani 1 1 d . . . . .
F0 F 0.9264(7) 0.9638(9) 0.8659(6) 0.074(5) Uani 0.41(2) 1 d D U P A 2
F00K F 0.9951(8) 0.9716(9) 0.8767(6) 0.058(5) Uani 0.40(2) 1 d D U P A 2
F00H F 0.9362(11) 1.0941(8) 0.8750(6) 0.063(5) Uani 0.40(3) 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
Cu01 Cu02 2.8925(9) 3_565 ?
Cu01 S006 2.2344(15) . ?
Cu01 S008 2.2534(15) 3_565 ?
Cu01 N00D 1.979(5) . ?
Cu02 Cu02 3.0403(13) 3_565 ?
Cu02 Cu04 2.6446(10) . ?
Cu02 Cu05 2.6159(10) 2_645 ?
Cu02 Cu05 2.7885(11) 4_475 ?
Cu02 S007 2.1904(16) . ?
Cu02 S008 2.1626(16) . ?
Cu03 Cu05 2.7408(10) . ?
Cu03 S007 2.3322(15) 2_655 ?
Cu03 S008 2.3149(16) 4_676 ?
Cu03 O00B 2.077(4) . ?
Cu03 N00F 2.017(5) . ?
Cu04 S006 2.2188(15) . ?
Cu04 S007 2.2416(15) . ?
Cu04 O00E 1.962(5) . ?
Cu05 S006 2.2746(16) 4_676 ?
Cu05 S007 2.4966(15) 2_655 ?
Cu05 S008 2.6409(16) 4_676 ?
Cu05 O00C 2.064(4) . ?
S006 C00W 1.863(5) . ?
S007 C00S 1.864(6) . ?
S008 C00H 1.871(5) . ?
S009 C00R 1.729(6) . ?
S009 C013 1.714(6) . ?
S00A C00X 1.709(6) . ?
S00A C018 1.710(6) . ?
O00B C00M 1.258(7) . ?
O00C C00M 1.220(7) . ?
N00D C00N 1.340(7) . ?
N00D C012 1.345(8) . ?
O00E C015 1.223(9) . ?
N00F C00L 1.363(7) . ?
N00F C010 1.333(7) . ?
F00G C00Y 1.326(9) . ?
C00H C014 1.496(8) . ?
C00H C01A 1.514(9) . ?
C00H C01H 1.478(9) . ?
C00I C00O 1.405(8) . ?
C00I C00R 1.456(8) . ?
C00I C019 1.372(8) . ?
F00J C00Y 1.368(10) . ?
C00K C00U 1.373(8) . ?
C00K C00X 1.459(8) . ?
C00K C011 1.407(8) . ?
C00L H00L 0.9500 . ?
C00L C011 1.383(8) . ?
C00M C00Y 1.519(9) . ?
C00N H00N 0.9500 . ?
C00N C00O 1.366(8) . ?
C00O H00O 0.9500 . ?
C00P H00A 0.9800 . ?
C00P H00B 0.9800 . ?
C00P H00C 0.9800 . ?
C00P C00W 1.544(8) . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.344(8) . ?
C00Q C00T 1.406(8) . ?
C00S C01B 1.530(9) . ?
C00S C01C 1.484(9) . ?
C00S C01G 1.555(8) . ?
C00T H00T 0.9500 . ?
C00T C013 1.356(9) . ?
C00U H00U 0.9500 . ?
C00U C010 1.380(9) . ?
C00V H00D 0.9800 . ?
C00V H00E 0.9800 . ?
C00V H00F 0.9800 . ?
C00V C00W 1.521(9) . ?
C00W C00Z 1.512(8) . ?
C00X C01F 1.369(9) . ?
C00Y F016 1.370(9) . ?
C00Y F0 1.327(11) . ?
C00Y F00K 1.271(10) . ?
C00Y F00H 1.291(11) . ?
C00Z H00G 0.9800 . ?
C00Z H00H 0.9800 . ?
C00Z H00I 0.9800 . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C012 C019 1.391(8) . ?
C013 C018 1.476(8) . ?
C014 H01A 0.9800 . ?
C014 H01B 0.9800 . ?
C014 H01C 0.9800 . ?
C015 O017 1.185(9) . ?
C015 C01K 1.553(12) . ?
C018 C01I 1.336(9) . ?
C019 H019 0.9500 . ?
C01A H01D 0.9800 . ?
C01A H01E 0.9800 . ?
C01A H01F 0.9800 . ?
C01B H01G 0.9800 . ?
C01B H01H 0.9800 . ?
C01B H01I 0.9800 . ?
C01C H01J 0.9800 . ?
C01C H01K 0.9800 . ?
C01C H01L 0.9800 . ?
F01D C01K 1.304(11) . ?
F01E C01K 1.276(13) . ?
C01F H01M 0.9500 . ?
C01F C01I 1.406(9) . ?
C01G H01N 0.9800 . ?
C01G H01O 0.9800 . ?
C01G H01P 0.9800 . ?
C01H H01Q 0.9800 . ?
C01H H01R 0.9800 . ?
C01H H01S 0.9800 . ?
C01I H01T 0.9500 . ?
F01J C01K 1.322(13) . ?
F0 F00K 1.39(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S006 Cu01 Cu02 76.80(4) . 3_565 ?
S006 Cu01 S008 110.96(5) . 3_565 ?
S008 Cu01 Cu02 47.74(4) 3_565 3_565 ?
N00D Cu01 Cu02 137.04(14) . 3_565 ?
N00D Cu01 S006 122.96(14) . . ?
N00D Cu01 S008 125.54(13) . 3_565 ?
Cu01 Cu02 Cu02 95.30(3) 3_565 3_565 ?
Cu04 Cu02 Cu01 167.58(3) . 3_565 ?
Cu04 Cu02 Cu02 95.55(3) . 3_565 ?
Cu04 Cu02 Cu05 80.82(3) . 4_475 ?
Cu05 Cu02 Cu01 84.47(3) 2_645 3_565 ?
Cu05 Cu02 Cu01 101.01(3) 4_475 3_565 ?
Cu05 Cu02 Cu02 58.50(3) 2_645 3_565 ?
Cu05 Cu02 Cu02 53.12(3) 4_475 3_565 ?
Cu05 Cu02 Cu04 106.41(3) 2_645 . ?
Cu05 Cu02 Cu05 111.62(3) 2_645 4_475 ?
S007 Cu02 Cu01 130.17(5) . 3_565 ?
S007 Cu02 Cu02 96.39(5) . 3_565 ?
S007 Cu02 Cu04 54.26(4) . . ?
S007 Cu02 Cu05 61.84(4) . 2_645 ?
S007 Cu02 Cu05 124.33(5) . 4_475 ?
S008 Cu02 Cu01 50.45(4) . 3_565 ?
S008 Cu02 Cu02 96.35(5) . 3_565 ?
S008 Cu02 Cu04 122.09(5) . . ?
S008 Cu02 Cu05 127.80(5) . 2_645 ?
S008 Cu02 Cu05 62.98(4) . 4_475 ?
S008 Cu02 S007 167.07(6) . . ?
S007 Cu03 Cu05 58.30(4) 2_655 . ?
S008 Cu03 Cu05 62.31(4) 4_676 . ?
S008 Cu03 S007 98.65(6) 4_676 2_655 ?
O00B Cu03 Cu05 86.11(12) . . ?
O00B Cu03 S007 110.51(12) . 2_655 ?
O00B Cu03 S008 115.36(13) . 4_676 ?
N00F Cu03 Cu05 163.44(14) . . ?
N00F Cu03 S007 110.95(14) . 2_655 ?
N00F Cu03 S008 110.70(15) . 4_676 ?
N00F Cu03 O00B 110.19(19) . . ?
S006 Cu04 Cu02 86.00(4) . . ?
S006 Cu04 S007 114.70(6) . . ?
S007 Cu04 Cu02 52.48(4) . . ?
O00E Cu04 Cu02 125.29(16) . . ?
O00E Cu04 S006 118.67(15) . . ?
O00E Cu04 S007 126.30(15) . . ?
Cu02 Cu05 Cu02 68.38(3) 2_655 4_676 ?
Cu02 Cu05 Cu03 96.00(3) 2_655 . ?
Cu02 Cu05 S008 96.48(4) 2_655 4_676 ?
Cu03 Cu05 Cu02 91.72(3) . 4_676 ?
S006 Cu05 Cu02 82.23(4) 4_676 2_655 ?
S006 Cu05 Cu02 81.61(4) 4_676 4_676 ?
S006 Cu05 Cu03 173.30(6) 4_676 . ?
S006 Cu05 S007 128.52(6) 4_676 2_655 ?
S006 Cu05 S008 122.73(6) 4_676 4_676 ?
S007 Cu05 Cu02 96.24(4) 2_655 4_676 ?
S007 Cu05 Cu02 50.67(4) 2_655 2_655 ?
S007 Cu05 Cu03 52.63(4) 2_655 . ?
S007 Cu05 S008 86.58(5) 2_655 4_676 ?
S008 Cu05 Cu02 46.85(4) 4_676 4_676 ?
S008 Cu05 Cu03 50.91(4) 4_676 . ?
O00C Cu05 Cu02 144.25(14) . 2_655 ?
O00C Cu05 Cu02 146.62(14) . 4_676 ?
O00C Cu05 Cu03 80.02(12) . . ?
O00C Cu05 S006 105.19(12) . 4_676 ?
O00C Cu05 S007 103.77(13) . 2_655 ?
O00C Cu05 S008 107.49(13) . 4_676 ?
Cu01 S006 Cu05 110.65(6) . 4_475 ?
Cu04 S006 Cu01 107.17(6) . . ?
Cu04 S006 Cu05 103.29(6) . 4_475 ?
C00W S006 Cu01 111.91(18) . . ?
C00W S006 Cu04 109.36(19) . . ?
C00W S006 Cu05 113.9(2) . 4_475 ?
Cu02 S007 Cu03 123.35(6) . 2_645 ?
Cu02 S007 Cu04 73.26(5) . . ?
Cu02 S007 Cu05 67.48(5) . 2_645 ?
Cu03 S007 Cu05 69.07(4) 2_645 2_645 ?
Cu04 S007 Cu03 106.16(6) . 2_645 ?
Cu04 S007 Cu05 125.42(7) . 2_645 ?
C00S S007 Cu02 111.4(2) . . ?
C00S S007 Cu03 118.1(2) . 2_645 ?
C00S S007 Cu04 115.76(19) . . ?
C00S S007 Cu05 113.08(19) . 2_645 ?
Cu01 S008 Cu03 97.85(6) 3_565 4_475 ?
Cu01 S008 Cu05 127.06(6) 3_565 4_475 ?
Cu02 S008 Cu01 81.81(5) . 3_565 ?
Cu02 S008 Cu03 124.78(6) . 4_475 ?
Cu02 S008 Cu05 70.17(5) . 4_475 ?
Cu03 S008 Cu05 66.77(4) 4_475 4_475 ?
C00H S008 Cu01 117.77(18) . 3_565 ?
C00H S008 Cu02 109.2(2) . . ?
C00H S008 Cu03 118.7(2) . 4_475 ?
C00H S008 Cu05 113.63(18) . 4_475 ?
C013 S009 C00R 91.6(3) . . ?
C00X S00A C018 92.8(3) . . ?
C00M O00B Cu03 117.5(4) . . ?
C00M O00C Cu05 126.4(4) . . ?
C00N N00D Cu01 117.4(4) . . ?
C00N N00D C012 115.7(5) . . ?
C012 N00D Cu01 126.9(4) . . ?
C015 O00E Cu04 125.0(5) . . ?
C00L N00F Cu03 122.6(4) . . ?
C010 N00F Cu03 121.3(4) . . ?
C010 N00F C00L 115.8(5) . . ?
C014 C00H S008 107.2(4) . . ?
C014 C00H C01A 108.3(6) . . ?
C01A C00H S008 109.1(4) . . ?
C01H C00H S008 107.5(4) . . ?
C01H C00H C014 112.7(6) . . ?
C01H C00H C01A 111.9(6) . . ?
C00O C00I C00R 118.7(5) . . ?
C019 C00I C00O 115.8(5) . . ?
C019 C00I C00R 125.5(5) . . ?
C00U C00K C00X 122.0(5) . . ?
C00U C00K C011 117.3(5) . . ?
C011 C00K C00X 120.7(6) . . ?
N00F C00L H00L 117.9 . . ?
N00F C00L C011 124.1(5) . . ?
C011 C00L H00L 117.9 . . ?
O00B C00M C00Y 114.4(6) . . ?
O00C C00M O00B 129.7(6) . . ?
O00C C00M C00Y 115.9(5) . . ?
N00D C00N H00N 117.2 . . ?
N00D C00N C00O 125.6(5) . . ?
C00O C00N H00N 117.2 . . ?
C00I C00O H00O 120.5 . . ?
C00N C00O C00I 119.0(5) . . ?
C00N C00O H00O 120.5 . . ?
H00A C00P H00B 109.5 . . ?
H00A C00P H00C 109.5 . . ?
H00B C00P H00C 109.5 . . ?
C00W C00P H00A 109.5 . . ?
C00W C00P H00B 109.5 . . ?
C00W C00P H00C 109.5 . . ?
C00R C00Q H00Q 123.0 . . ?
C00R C00Q C00T 113.9(6) . . ?
C00T C00Q H00Q 123.0 . . ?
C00I C00R S009 121.5(5) . . ?
C00Q C00R S009 110.6(4) . . ?
C00Q C00R C00I 127.9(5) . . ?
C01B C00S S007 108.3(4) . . ?
C01B C00S C01G 109.2(6) . . ?
C01C C00S S007 109.0(4) . . ?
C01C C00S C01B 110.9(6) . . ?
C01C C00S C01G 111.4(6) . . ?
C01G C00S S007 107.9(4) . . ?
C00Q C00T H00T 123.8 . . ?
C013 C00T C00Q 112.4(6) . . ?
C013 C00T H00T 123.8 . . ?
C00K C00U H00U 119.7 . . ?
C00K C00U C010 120.5(5) . . ?
C010 C00U H00U 119.7 . . ?
H00D C00V H00E 109.5 . . ?
H00D C00V H00F 109.5 . . ?
H00E C00V H00F 109.5 . . ?
C00W C00V H00D 109.5 . . ?
C00W C00V H00E 109.5 . . ?
C00W C00V H00F 109.5 . . ?
C00P C00W S006 108.3(4) . . ?
C00V C00W S006 106.9(4) . . ?
C00V C00W C00P 110.7(5) . . ?
C00Z C00W S006 108.6(4) . . ?
C00Z C00W C00P 110.3(5) . . ?
C00Z C00W C00V 111.9(5) . . ?
C00K C00X S00A 121.2(5) . . ?
C01F C00X S00A 109.8(4) . . ?
C01F C00X C00K 128.9(6) . . ?
F00G C00Y F00J 92.9(8) . . ?
F00G C00Y C00M 109.7(6) . . ?
F00G C00Y F016 102.8(8) . . ?
F00J C00Y C00M 112.9(6) . . ?
F00J C00Y F016 123.0(8) . . ?
F016 C00Y C00M 112.2(6) . . ?
F0 C00Y C00M 111.4(7) . . ?
F00K C00Y C00M 114.6(7) . . ?
F00K C00Y F0 64.4(11) . . ?
F00K C00Y F00H 126.7(9) . . ?
F00H C00Y C00M 117.3(7) . . ?
F00H C00Y F0 105.6(13) . . ?
C00W C00Z H00G 109.5 . . ?
C00W C00Z H00H 109.5 . . ?
C00W C00Z H00I 109.5 . . ?
H00G C00Z H00H 109.5 . . ?
H00G C00Z H00I 109.5 . . ?
H00H C00Z H00I 109.5 . . ?
N00F C010 C00U 123.8(6) . . ?
N00F C010 H010 118.1 . . ?
C00U C010 H010 118.1 . . ?
C00K C011 H011 120.8 . . ?
C00L C011 C00K 118.4(6) . . ?
C00L C011 H011 120.8 . . ?
N00D C012 H012 119.0 . . ?
N00D C012 C019 122.0(6) . . ?
C019 C012 H012 119.0 . . ?
C00T C013 S009 111.5(5) . . ?
C00T C013 C018 126.8(6) . . ?
C018 C013 S009 121.6(5) . . ?
C00H C014 H01A 109.5 . . ?
C00H C014 H01B 109.5 . . ?
C00H C014 H01C 109.5 . . ?
H01A C014 H01B 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
O00E C015 C01K 111.4(8) . . ?
O017 C015 O00E 131.9(8) . . ?
O017 C015 C01K 116.6(8) . . ?
C013 C018 S00A 120.6(5) . . ?
C01I C018 S00A 110.8(5) . . ?
C01I C018 C013 128.5(6) . . ?
C00I C019 C012 122.0(6) . . ?
C00I C019 H019 119.0 . . ?
C012 C019 H019 119.0 . . ?
C00H C01A H01D 109.5 . . ?
C00H C01A H01E 109.5 . . ?
C00H C01A H01F 109.5 . . ?
H01D C01A H01E 109.5 . . ?
H01D C01A H01F 109.5 . . ?
H01E C01A H01F 109.5 . . ?
C00S C01B H01G 109.5 . . ?
C00S C01B H01H 109.5 . . ?
C00S C01B H01I 109.5 . . ?
H01G C01B H01H 109.5 . . ?
H01G C01B H01I 109.5 . . ?
H01H C01B H01I 109.5 . . ?
C00S C01C H01J 109.5 . . ?
C00S C01C H01K 109.5 . . ?
C00S C01C H01L 109.5 . . ?
H01J C01C H01K 109.5 . . ?
H01J C01C H01L 109.5 . . ?
H01K C01C H01L 109.5 . . ?
C00X C01F H01M 123.5 . . ?
C00X C01F C01I 113.0(6) . . ?
C01I C01F H01M 123.5 . . ?
C00S C01G H01N 109.5 . . ?
C00S C01G H01O 109.5 . . ?
C00S C01G H01P 109.5 . . ?
H01N C01G H01O 109.5 . . ?
H01N C01G H01P 109.5 . . ?
H01O C01G H01P 109.5 . . ?
C00H C01H H01Q 109.5 . . ?
C00H C01H H01R 109.5 . . ?
C00H C01H H01S 109.5 . . ?
H01Q C01H H01R 109.5 . . ?
H01Q C01H H01S 109.5 . . ?
H01R C01H H01S 109.5 . . ?
C018 C01I C01F 113.6(7) . . ?
C018 C01I H01T 123.2 . . ?
C01F C01I H01T 123.2 . . ?
F01D C01K C015 115.2(9) . . ?
F01D C01K F01J 106.6(10) . . ?
F01E C01K C015 116.2(9) . . ?
F01E C01K F01D 108.7(10) . . ?
F01E C01K F01J 100.2(10) . . ?
F01J C01K C015 108.5(9) . . ?
C00Y F0 F00K 55.8(7) . . ?
C00Y F00K F0 59.8(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 S006 C00W C00P -177.9(3) . . . . ?
Cu01 S006 C00W C00V -58.6(4) . . . . ?
Cu01 S006 C00W C00Z 62.3(5) . . . . ?
Cu01 S008 C00H C014 139.1(4) 3_565 . . . ?
Cu01 S008 C00H C01A 22.0(6) 3_565 . . . ?
Cu01 S008 C00H C01H -99.6(5) 3_565 . . . ?
Cu01 N00D C00N C00O 178.6(5) . . . . ?
Cu01 N00D C012 C019 -177.8(5) . . . . ?
Cu02 S007 C00S C01B 46.8(5) . . . . ?
Cu02 S007 C00S C01C 167.5(4) . . . . ?
Cu02 S007 C00S C01G -71.3(5) . . . . ?
Cu02 S008 C00H C014 48.4(5) . . . . ?
Cu02 S008 C00H C01A -68.8(5) . . . . ?
Cu02 S008 C00H C01H 169.7(5) . . . . ?
Cu03 S007 C00S C01B -104.7(4) 2_645 . . . ?
Cu03 S007 C00S C01C 16.0(5) 2_645 . . . ?
Cu03 S007 C00S C01G 137.2(4) 2_645 . . . ?
Cu03 S008 C00H C014 -103.2(4) 4_475 . . . ?
Cu03 S008 C00H C01A 139.7(5) 4_475 . . . ?
Cu03 S008 C00H C01H 18.1(6) 4_475 . . . ?
Cu03 O00B C00M O00C 7.0(9) . . . . ?
Cu03 O00B C00M C00Y -173.7(4) . . . . ?
Cu03 N00F C00L C011 173.1(5) . . . . ?
Cu03 N00F C010 C00U -172.3(5) . . . . ?
Cu04 S006 C00W C00P -59.3(4) . . . . ?
Cu04 S006 C00W C00V 60.0(4) . . . . ?
Cu04 S006 C00W C00Z -179.1(4) . . . . ?
Cu04 S007 C00S C01B 127.9(4) . . . . ?
Cu04 S007 C00S C01C -111.4(4) . . . . ?
Cu04 S007 C00S C01G 9.8(6) . . . . ?
Cu04 O00E C015 O017 -7.2(13) . . . . ?
Cu04 O00E C015 C01K 175.1(6) . . . . ?
Cu05 S006 C00W C00P 55.6(4) 4_475 . . . ?
Cu05 S006 C00W C00V 174.9(3) 4_475 . . . ?
Cu05 S006 C00W C00Z -64.2(4) 4_475 . . . ?
Cu05 S007 C00S C01B -27.0(5) 2_645 . . . ?
Cu05 S007 C00S C01C 93.7(5) 2_645 . . . ?
Cu05 S007 C00S C01G -145.0(4) 2_645 . . . ?
Cu05 S008 C00H C014 -27.8(5) 4_475 . . . ?
Cu05 S008 C00H C01A -144.9(5) 4_475 . . . ?
Cu05 S008 C00H C01H 93.6(5) 4_475 . . . ?
Cu05 O00C C00M O00B -6.1(10) . . . . ?
Cu05 O00C C00M C00Y 174.7(4) . . . . ?
S009 C013 C018 S00A -4.4(8) . . . . ?
S009 C013 C018 C01I 177.6(7) . . . . ?
S00A C00X C01F C01I -0.6(10) . . . . ?
S00A C018 C01I C01F 1.5(10) . . . . ?
O00B C00M C00Y F00G -86.5(8) . . . . ?
O00B C00M C00Y F00J 171.4(8) . . . . ?
O00B C00M C00Y F016 27.1(9) . . . . ?
O00B C00M C00Y F0 66.3(10) . . . . ?
O00B C00M C00Y F00K 137.0(11) . . . . ?
O00B C00M C00Y F00H -55.5(14) . . . . ?
O00C C00M C00Y F00G 92.8(8) . . . . ?
O00C C00M C00Y F00J -9.2(10) . . . . ?
O00C C00M C00Y F016 -153.5(7) . . . . ?
O00C C00M C00Y F0 -114.4(10) . . . . ?
O00C C00M C00Y F00K -43.6(12) . . . . ?
O00C C00M C00Y F00H 123.8(13) . . . . ?
N00D C00N C00O C00I -1.2(9) . . . . ?
N00D C012 C019 C00I 0.4(10) . . . . ?
O00E C015 C01K F01D 158.9(10) . . . . ?
O00E C015 C01K F01E 30.2(13) . . . . ?
O00E C015 C01K F01J -81.7(12) . . . . ?
N00F C00L C011 C00K -1.2(10) . . . . ?
C00K C00U C010 N00F -0.4(11) . . . . ?
C00K C00X C01F C01I -178.0(7) . . . . ?
C00L N00F C010 C00U 1.1(10) . . . . ?
C00M C00Y F0 F00K 108.0(8) . . . . ?
C00M C00Y F00K F0 -103.1(9) . . . . ?
C00N N00D C012 C019 -1.7(8) . . . . ?
C00O C00I C00R S009 158.4(5) . . . . ?
C00O C00I C00R C00Q -22.2(10) . . . . ?
C00O C00I C019 C012 0.5(9) . . . . ?
C00Q C00T C013 S009 -0.5(7) . . . . ?
C00Q C00T C013 C018 -177.2(6) . . . . ?
C00R S009 C013 C00T -0.3(5) . . . . ?
C00R S009 C013 C018 176.5(6) . . . . ?
C00R C00I C00O C00N 179.0(5) . . . . ?
C00R C00I C019 C012 -178.6(6) . . . . ?
C00R C00Q C00T C013 1.5(8) . . . . ?
C00T C00Q C00R S009 -1.7(7) . . . . ?
C00T C00Q C00R C00I 178.9(6) . . . . ?
C00T C013 C018 S00A 171.9(6) . . . . ?
C00T C013 C018 C01I -6.1(13) . . . . ?
C00U C00K C00X S00A 3.5(9) . . . . ?
C00U C00K C00X C01F -179.3(8) . . . . ?
C00U C00K C011 C00L 1.8(9) . . . . ?
C00X S00A C018 C013 -179.9(6) . . . . ?
C00X S00A C018 C01I -1.6(7) . . . . ?
C00X C00K C00U C010 -178.5(6) . . . . ?
C00X C00K C011 C00L 179.3(6) . . . . ?
C00X C01F C01I C018 -0.5(12) . . . . ?
C010 N00F C00L C011 -0.2(9) . . . . ?
C011 C00K C00U C010 -1.1(9) . . . . ?
C011 C00K C00X S00A -173.8(5) . . . . ?
C011 C00K C00X C01F 3.3(11) . . . . ?
C012 N00D C00N C00O 2.1(9) . . . . ?
C013 S009 C00R C00I -179.4(5) . . . . ?
C013 S009 C00R C00Q 1.2(5) . . . . ?
C013 C018 C01I C01F 179.6(8) . . . . ?
O017 C015 C01K F01D -19.1(15) . . . . ?
O017 C015 C01K F01E -147.9(10) . . . . ?
O017 C015 C01K F01J 100.2(11) . . . . ?
C018 S00A C00X C00K 178.8(5) . . . . ?
C018 S00A C00X C01F 1.2(6) . . . . ?
C019 C00I C00O C00N -0.2(9) . . . . ?
C019 C00I C00R S009 -22.5(9) . . . . ?
C019 C00I C00R C00Q 156.9(7) . . . . ?
F00H C00Y F0 F00K -123.7(10) . . . . ?
F00H C00Y F00K F0 90.8(17) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 299 electrons were 
found in a volume of 2203Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.08[CH2Cl2] per Asymmetric Unit 
which account for 168 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 -0.043 -0.603 2203.1 299.0 '4 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
