# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_20230719_zm_ngd_lzz_8_0m
_database_code_depnum_ccdc_archive 'CCDC 2355299'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong LU'
;Nanjing Tech University
China
;
_audit_update_record             
;
2024-08-23 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_audit_creation_date             2024-08-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        123
_chemical_formula_moiety         'C66 H42.818 Cu4 I2 N12 S4 W, 2[C3H7NO]'
_chemical_formula_sum            'C72 H56.82 Cu4 I2 N14 O2 S4 W'
_chemical_formula_weight         1970.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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'
W W -5.4734 5.5774 '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                   45.2038(8)
_cell_length_b                   19.0461(3)
_cell_length_c                   28.9481(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.7000(10)
_cell_angle_gamma                90
_cell_volume                     22642.8(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      3.14
_shelx_estimated_absorpt_T_max   0.476
_shelx_estimated_absorpt_T_min   0.426
_exptl_absorpt_coefficient_mu    7.914
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5352
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1174 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.7107.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7703
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            79065
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.294
_diffrn_reflns_theta_min         2.557
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14255
_reflns_number_total             20651
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.980
_refine_diff_density_min         -1.860
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         20651
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.059
_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)+(0.0827P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1506
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cu2-N12 \\sim Cu2-N12A
 with sigma of 0.02
 N12-C63 \\sim N12A-C63A
 with sigma of 0.02
 N12-C62 \\sim N12A-C62A
 with sigma of 0.02
 C63-N11 \\sim C63A-N11A
 with sigma of 0.02
 N11-C57 \\sim N11A-C57
 with sigma of 0.02
 N11-C61 \\sim N11A-C61A
 with sigma of 0.02
 C61-C62 \\sim C61A-C62A
 with sigma of 0.02
 Cu2-C63 \\sim Cu2-C63A
 with sigma of 0.04
 Cu2-C62 \\sim Cu2-C62A
 with sigma of 0.04
 N12-N11 \\sim N12A-N11A
 with sigma of 0.04
 N12-C61 \\sim N12A-C61A
 with sigma of 0.04
 C63-C57 \\sim C63A-C57
 with sigma of 0.04
 C63-C61 \\sim C63A-C61A
 with sigma of 0.04
 C63-C62 \\sim C63A-C62A
 with sigma of 0.04
 N11-C62 \\sim N11A-C62A
 with sigma of 0.04
 C57-C61 \\sim C57-C61A
 with sigma of 0.04
3. Rigid bond restraints
 N10, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N9, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
N11 \\sim N12 \\sim C61 \\sim C62 \\sim C63 \\sim N11A \\sim N12A \\sim C61A
\\sim C62A \\sim C63A: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
Uanis(C46) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Sof(N11A)=Sof(N12A)=Sof(C61A)=Sof(H61A)=Sof(H61B)=Sof(C62A)=Sof(H62A)=
 Sof(H62B)=Sof(C63A)=Sof(H63A)=1-FVAR(1)
 Sof(N11)=Sof(N12)=Sof(C61)=Sof(H61)=Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63)=FVAR(1)
6.a Everything fixed:
 C63, N12A
6.b Secondary CH2 refined with riding coordinates:
 C61A(H61A,H61B), C62A(H62A,H62B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C15(H15), C16(H16),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C27(H27), C28(H28), C33(H33), C34(H34), C35(H35), C36(H36), C39(H39),
 C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C49(H49),
  C50(H50), C54(H54), C55(H55), C56(H56), C59(H59), C60(H60), C64(H64),
 C65(H65), C61(H61), C62(H62), C63(H63), C63A(H63A)
;
_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
W1 W 0.70931(2) 0.99646(2) 0.76054(2) 0.02650(7) Uani 1 1 d . . . . .
I1 I 0.62014(2) 0.11262(3) 0.61484(2) 0.07771(17) Uani 1 1 d . . . . .
I2 I 0.33148(2) 0.99752(2) 0.11042(2) 0.03920(10) Uani 1 1 d . . . . .
Cu1 Cu 0.67698(2) 0.09234(4) 0.68755(3) 0.03836(19) Uani 1 1 d . . . . .
Cu2 Cu 0.33945(2) 0.99857(4) 0.20718(3) 0.03588(18) Uani 1 1 d D . . . .
Cu3 Cu 0.74482(2) 0.51162(4) 0.27581(3) 0.03542(18) Uani 1 1 d . . . . .
Cu4 Cu 0.67611(2) 0.89327(4) 0.69662(3) 0.03654(18) Uani 1 1 d . . . . .
S1 S 0.68702(3) 0.90343(6) 0.78121(5) 0.0341(3) Uani 1 1 d . . . . .
S2 S 0.76221(4) 1.00110(7) 0.80654(5) 0.0399(3) Uani 1 1 d . . . . .
S3 S 0.68561(3) 1.09413(6) 0.77178(5) 0.0345(3) Uani 1 1 d . . . . .
S4 S 0.69973(3) 0.98798(7) 0.67715(5) 0.0335(3) Uani 1 1 d . . . . .
N1 N 0.70679(12) 0.1679(2) 0.67740(17) 0.0376(10) Uani 1 1 d . . . . .
N2 N 0.72532(12) 0.2426(2) 0.63746(17) 0.0370(10) Uani 1 1 d . . . . .
N3 N 0.69920(11) 0.3725(2) 0.33699(16) 0.0341(10) Uani 1 1 d . . . . .
N4 N 0.71673(12) 0.4448(2) 0.29454(17) 0.0372(10) Uani 1 1 d . . . . .
N5 N 0.72672(11) 0.6037(2) 0.29138(17) 0.0350(10) Uani 1 1 d . . . . .
N6 N 0.71286(12) 0.6809(2) 0.33618(18) 0.0362(10) Uani 1 1 d . . . . .
N7 N 0.70277(12) 0.7286(2) 0.62663(17) 0.0381(10) Uani 1 1 d . . . . .
N8 N 0.69066(12) 0.8028(2) 0.67457(18) 0.0381(10) Uani 1 1 d . . . . .
N9 N 0.62789(14) 0.8722(3) 0.65700(19) 0.0544(13) Uani 1 1 d . U . . .
N10 N 0.57918(14) 0.8481(3) 0.6003(3) 0.0664(17) Uani 1 1 d . U . . .
C1 C 0.5176(2) 1.0147(5) 0.4485(3) 0.070(2) Uani 1 1 d . . . . .
C2 C 0.74896(15) 0.2354(3) 0.6858(2) 0.0366(12) Uani 1 1 d . . . . .
H2 H 0.769459 0.258502 0.699712 0.044 Uiso 1 1 calc R U . . .
C3 C 0.70040(15) 0.2014(3) 0.6344(2) 0.0405(13) Uani 1 1 d . . . . .
H3 H 0.680562 0.197045 0.604843 0.049 Uiso 1 1 calc R U . . .
C4 C 0.72591(14) 0.2903(3) 0.5994(2) 0.0363(12) Uani 1 1 d . . . . .
C5 C 0.73484(17) 0.3583(3) 0.6138(2) 0.0454(15) Uani 1 1 d . . . . .
H5 H 0.740460 0.371978 0.648003 0.054 Uiso 1 1 calc R U . . .
C6 C 0.73580(18) 0.4073(3) 0.5794(2) 0.0504(16) Uani 1 1 d . . . . .
H6 H 0.742500 0.454052 0.590140 0.061 Uiso 1 1 calc R U . . .
C7 C 0.72674(15) 0.3877(3) 0.5279(2) 0.0398(13) Uani 1 1 d . . . . .
C8 C 0.71796(14) 0.3173(3) 0.5136(2) 0.0357(12) Uani 1 1 d . . . . .
C9 C 0.71812(14) 0.2663(3) 0.5496(2) 0.0352(12) Uani 1 1 d . . . . .
C10 C 0.71112(14) 0.1955(3) 0.5339(2) 0.0380(12) Uani 1 1 d . . . . .
H10 H 0.712212 0.161078 0.558341 0.046 Uiso 1 1 calc R U . . .
C11 C 0.70291(15) 0.1752(3) 0.4853(2) 0.0401(13) Uani 1 1 d . . . . .
H11 H 0.698521 0.127136 0.476202 0.048 Uiso 1 1 calc R U . . .
C12 C 0.70084(14) 0.2256(3) 0.4476(2) 0.0364(12) Uani 1 1 d . . . . .
C13 C 0.70850(14) 0.2971(3) 0.4617(2) 0.0363(12) Uani 1 1 d . . . . .
C14 C 0.70785(14) 0.3482(3) 0.4250(2) 0.0357(12) Uani 1 1 d . . . . .
C15 C 0.71574(16) 0.4195(3) 0.4411(2) 0.0415(13) Uani 1 1 d . . . . .
H15 H 0.714797 0.454232 0.416933 0.050 Uiso 1 1 calc R U . . .
C16 C 0.72453(17) 0.4380(3) 0.4901(2) 0.0469(15) Uani 1 1 d . . . . .
H16 H 0.729370 0.485815 0.499629 0.056 Uiso 1 1 calc R U . . .
C017 C 0.71614(14) 0.6893(2) 0.4228(2) 0.0339(11) Uani 1 1 d . . . . .
C17 C 0.69931(15) 0.3256(3) 0.3751(2) 0.0390(13) Uani 1 1 d . . . . .
C18 C 0.68986(15) 0.2558(3) 0.3604(2) 0.0410(13) Uani 1 1 d . . . . .
H18 H 0.682588 0.242363 0.325729 0.049 Uiso 1 1 calc R U . . .
C19 C 0.69117(16) 0.2064(3) 0.3966(2) 0.0427(14) Uani 1 1 d . . . . .
H19 H 0.685442 0.159007 0.386592 0.051 Uiso 1 1 calc R U . . .
C20 C 0.67474(15) 0.3795(3) 0.2881(2) 0.0436(13) Uani 1 1 d . . . . .
H20 H 0.654122 0.356856 0.274938 0.052 Uiso 1 1 calc R U . . .
C21 C 0.68580(15) 0.4241(3) 0.2631(2) 0.0423(13) Uani 1 1 d . . . . .
H21 H 0.674015 0.439066 0.228950 0.051 Uiso 1 1 calc R U . . .
C22 C 0.72395(15) 0.4122(3) 0.3383(2) 0.0372(12) Uani 1 1 d . . . . .
H22 H 0.744226 0.416415 0.367071 0.045 Uiso 1 1 calc R U . . .
C23 C 0.72657(16) 0.6698(3) 0.2722(2) 0.0430(13) Uani 1 1 d . . . . .
H23 H 0.731811 0.680344 0.244431 0.052 Uiso 1 1 calc R U . . .
C24 C 0.71790(15) 0.7174(3) 0.2986(2) 0.0395(13) Uani 1 1 d . . . . .
H24 H 0.715664 0.766573 0.292684 0.047 Uiso 1 1 calc R U . . .
C25 C 0.71789(15) 0.6116(3) 0.3285(2) 0.0392(13) Uani 1 1 d . . . . .
H25 H 0.715243 0.573967 0.347943 0.047 Uiso 1 1 calc R U . . .
C26 C 0.70268(14) 0.7101(3) 0.3723(2) 0.0346(11) Uani 1 1 d . . . . .
C27 C 0.67759(15) 0.7610(3) 0.3542(2) 0.0414(13) Uani 1 1 d . . . . .
H27 H 0.668710 0.774561 0.319444 0.050 Uiso 1 1 calc R U . . .
C28 C 0.66603(14) 0.7907(3) 0.3866(2) 0.0417(13) Uani 1 1 d . . . . .
H28 H 0.649859 0.826266 0.374218 0.050 Uiso 1 1 calc R U . . .
C29 C 0.67741(14) 0.7701(3) 0.4368(2) 0.0386(12) Uani 1 1 d . . . . .
C30 C 0.70327(12) 0.7183(2) 0.4563(2) 0.0299(10) Uani 1 1 d . . . . .
C31 C 0.71514(13) 0.6967(2) 0.5073(2) 0.0315(11) Uani 1 1 d . . . . .
C32 C 0.74126(13) 0.6460(3) 0.5275(2) 0.0325(11) Uani 1 1 d . . . . .
C33 C 0.75500(13) 0.6215(3) 0.4938(2) 0.0357(12) Uani 1 1 d . . . . .
H33 H 0.772947 0.590067 0.506483 0.043 Uiso 1 1 calc R U . . .
C34 C 0.74333(13) 0.6416(2) 0.4452(2) 0.0331(11) Uani 1 1 d . . . . .
H34 H 0.753280 0.623719 0.424453 0.040 Uiso 1 1 calc R U . . .
C35 C 0.75269(14) 0.6245(3) 0.5772(2) 0.0390(12) Uani 1 1 d . . . . .
H35 H 0.769701 0.590781 0.589923 0.047 Uiso 1 1 calc R U . . .
C36 C 0.73960(15) 0.6516(3) 0.6087(2) 0.0427(13) Uani 1 1 d . . . . .
H36 H 0.747554 0.635785 0.642946 0.051 Uiso 1 1 calc R U . . .
C37 C 0.71495(14) 0.7016(3) 0.5913(2) 0.0357(12) Uani 1 1 d . . . . .
C38 C 0.70196(14) 0.7251(3) 0.5405(2) 0.0336(11) Uani 1 1 d . . . . .
C39 C 0.67520(14) 0.7759(3) 0.5192(2) 0.0390(12) Uani 1 1 d . . . . .
H39 H 0.665406 0.794811 0.539806 0.047 Uiso 1 1 calc R U . . .
C40 C 0.66482(14) 0.7953(3) 0.4710(2) 0.0398(13) Uani 1 1 d . . . . .
H40 H 0.647625 0.828596 0.458465 0.048 Uiso 1 1 calc R U . . .
C41 C 0.70119(14) 0.7972(3) 0.6387(2) 0.0388(12) Uani 1 1 d . . . . .
H41 H 0.706919 0.835755 0.623300 0.047 Uiso 1 1 calc R U . . .
C42 C 0.69344(16) 0.6894(3) 0.6575(2) 0.0467(14) Uani 1 1 d . . . . .
H42 H 0.692356 0.639682 0.658725 0.056 Uiso 1 1 calc R U . . .
C43 C 0.68601(16) 0.7364(3) 0.6863(2) 0.0479(15) Uani 1 1 d . . . . .
H43 H 0.678515 0.724093 0.711361 0.058 Uiso 1 1 calc R U . . .
C44 C 0.6103(2) 0.8370(5) 0.6806(4) 0.080(2) Uani 1 1 d . . . . .
H44 H 0.618481 0.826217 0.715822 0.097 Uiso 1 1 calc R U . . .
C45 C 0.5797(2) 0.8208(5) 0.6448(4) 0.084(3) Uani 1 1 d . . . . .
H45 H 0.562810 0.796480 0.649591 0.101 Uiso 1 1 calc R U . . .
C46 C 0.61380(10) 0.8875(2) 0.61576(17) 0.0239(8) Uani 1 1 d . U . . .
H46 H 0.620594 0.916364 0.595227 0.029 Uiso 1 1 calc R U . . .
C47 C 0.5523(2) 0.8416(5) 0.5507(4) 0.078(2) Uani 1 1 d . . . . .
C48 C 0.54190(17) 0.9014(5) 0.5180(3) 0.068(2) Uani 1 1 d . . . . .
C49 C 0.5365(2) 0.7793(6) 0.5393(4) 0.105(4) Uani 1 1 d . . . . .
H49 H 0.543231 0.741968 0.563305 0.126 Uiso 1 1 calc R U . . .
C50 C 0.5101(3) 0.7701(7) 0.4918(5) 0.129(5) Uani 1 1 d . . . . .
H50 H 0.499593 0.725696 0.483556 0.155 Uiso 1 1 calc R U . . .
C51 C 0.4990(2) 0.8245(7) 0.4562(5) 0.108(4) Uani 1 1 d . . . . .
C52 C 0.5145(2) 0.8936(7) 0.4689(4) 0.090(3) Uani 1 1 d . . . . .
C53 C 0.50376(19) 0.9481(6) 0.4363(3) 0.074(2) Uani 1 1 d . . . . .
C54 C 0.55480(19) 0.9712(5) 0.5309(3) 0.068(2) Uani 1 1 d . . . . .
H54 H 0.571708 0.979164 0.563686 0.081 Uiso 1 1 calc R U . . .
C55 C 0.5066(3) 1.0674(7) 0.4155(4) 0.098(3) Uani 1 1 d . . . . .
H55 H 0.516888 1.111809 0.425128 0.118 Uiso 1 1 calc R U . . .
C56 C 0.4806(2) 1.0613(8) 0.3675(4) 0.106(4) Uani 1 1 d . . . . .
H56 H 0.473379 1.099439 0.344277 0.127 Uiso 1 1 calc R U . . .
C57 C 0.46615(19) 0.9959(6) 0.3562(3) 0.083(3) Uani 1 1 d D . . . .
C58 C 0.47587(19) 0.9382(6) 0.3872(3) 0.076(2) Uani 1 1 d . . . . .
C59 C 0.4618(2) 0.8732(8) 0.3751(4) 0.108(4) Uani 1 1 d . . . . .
H59 H 0.444230 0.866459 0.342711 0.130 Uiso 1 1 calc R U . . .
C60 C 0.4720(3) 0.8179(7) 0.4076(4) 0.110(4) Uani 1 1 d . . . . .
H60 H 0.460988 0.774128 0.397966 0.132 Uiso 1 1 calc R U . . .
C64 C 0.5440(2) 1.0255(6) 0.4987(3) 0.076(2) Uani 1 1 d . . . . .
H64 H 0.553542 1.070673 0.508435 0.091 Uiso 1 1 calc R U . . .
C65 C 0.73779(15) 0.1895(3) 0.7100(2) 0.0384(12) Uani 1 1 d . . . . .
H65 H 0.749347 0.174203 0.744108 0.046 Uiso 1 1 calc R U . . .
N11 N 0.4383(2) 0.9776(8) 0.3073(4) 0.0717(4) Uani 0.594(8) 1 d D U P A 1
N12 N 0.3885(2) 0.9933(7) 0.2462(4) 0.0712(4) Uani 0.594(8) 1 d D U P A 1
C61 C 0.4391(3) 0.9545(9) 0.2637(4) 0.0719(4) Uani 0.594(8) 1 d D U P A 1
H61 H 0.458036 0.941134 0.259210 0.086 Uiso 0.594(8) 1 calc R U P A 1
C62 C 0.4081(3) 0.9539(9) 0.2274(4) 0.0718(4) Uani 0.594(8) 1 d D U P A 1
H62 H 0.400681 0.931299 0.195245 0.086 Uiso 0.594(8) 1 calc R U P A 1
C63 C 0.406840 0.985620 0.294510 0.072 Uani 0.5936 1 d D U P A 1
H63 H 0.398091 0.985802 0.319181 0.086 Uiso 0.594(8) 1 calc R U P A 1
N11A N 0.4394(3) 1.0035(11) 0.3053(4) 0.0718(4) Uani 0.406(8) 1 d D U P A 2
N12A N 0.388670 0.985040 0.246670 0.071 Uani 0.4064 1 d D U P A 2
C61A C 0.4407(4) 1.0216(13) 0.2610(6) 0.0719(4) Uani 0.406(8) 1 d D U P A 2
H61A H 0.458162 0.995407 0.256317 0.086 Uiso 0.406(8) 1 calc R U P A 2
H61B H 0.444845 1.072554 0.260274 0.086 Uiso 0.406(8) 1 calc R U P A 2
C62A C 0.4111(3) 1.0045(13) 0.2243(6) 0.0718(4) Uani 0.406(8) 1 d D U P A 2
H62A H 0.413445 0.964653 0.204060 0.086 Uiso 0.406(8) 1 calc R U P A 2
H62B H 0.402141 1.044906 0.201115 0.086 Uiso 0.406(8) 1 calc R U P A 2
C63A C 0.4074(3) 1.0032(12) 0.2938(5) 0.0713(4) Uani 0.406(8) 1 d D U P A 2
H63A H 0.398934 1.015239 0.317765 0.086 Uiso 0.406(8) 1 calc R 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
W1 Cu1 2.7119(8) 1_565 ?
W1 Cu2 2.7313(8) 5_676 ?
W1 Cu3 2.6933(8) 7_666 ?
W1 Cu4 2.6865(8) . ?
W1 S1 2.2398(12) . ?
W1 S2 2.1996(15) . ?
W1 S3 2.2373(12) . ?
W1 S4 2.2729(12) . ?
I1 Cu1 2.5807(10) . ?
I2 Cu2 2.6708(9) . ?
Cu1 S3 2.3031(15) 1_545 ?
Cu1 S4 2.3148(15) 1_545 ?
Cu1 N1 2.075(5) . ?
Cu2 S1 2.3160(15) 5_676 ?
Cu2 S3 2.3122(14) 5_676 ?
Cu2 N12 2.026(8) . ?
Cu2 N12A 2.0490(8) . ?
Cu3 S2 2.2825(15) 7_666 ?
Cu3 S4 2.2988(16) 7_666 ?
Cu3 N4 2.025(5) . ?
Cu3 N5 2.063(4) . ?
Cu4 S1 2.2951(14) . ?
Cu4 S4 2.2834(15) . ?
Cu4 N8 2.040(5) . ?
Cu4 N9 2.034(6) . ?
N1 C3 1.319(7) . ?
N1 C65 1.384(8) . ?
N2 C2 1.368(7) . ?
N2 C3 1.345(7) . ?
N2 C4 1.436(7) . ?
N3 C17 1.417(6) . ?
N3 C20 1.391(8) . ?
N3 C22 1.338(7) . ?
N4 C21 1.369(8) . ?
N4 C22 1.323(7) . ?
N5 C23 1.375(7) . ?
N5 C25 1.302(7) . ?
N6 C24 1.387(7) . ?
N6 C25 1.373(7) . ?
N6 C26 1.421(7) . ?
N7 C37 1.443(7) . ?
N7 C41 1.361(7) . ?
N7 C42 1.361(7) . ?
N8 C41 1.315(7) . ?
N8 C43 1.349(8) . ?
N9 C44 1.414(10) . ?
N9 C46 1.132(7) . ?
N10 C45 1.382(11) . ?
N10 C46 1.621(7) . ?
N10 C47 1.448(10) . ?
C1 C53 1.393(14) . ?
C1 C55 1.330(14) . ?
C1 C64 1.459(12) . ?
C2 H2 0.9500 . ?
C2 C65 1.343(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(8) . ?
C4 C9 1.409(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.421(8) . ?
C7 C8 1.411(7) . ?
C7 C16 1.426(8) . ?
C8 C9 1.421(7) . ?
C8 C13 1.433(8) . ?
C9 C10 1.417(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.354(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.427(7) . ?
C12 C13 1.423(7) . ?
C12 C19 1.403(8) . ?
C13 C14 1.432(7) . ?
C14 C15 1.430(7) . ?
C14 C17 1.399(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.351(8) . ?
C16 H16 0.9500 . ?
C017 C26 1.385(8) . ?
C017 C30 1.433(7) . ?
C017 C34 1.447(7) . ?
C17 C18 1.408(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.342(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.345(8) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.415(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(8) . ?
C29 C30 1.451(7) . ?
C29 C40 1.417(8) . ?
C30 C31 1.404(7) . ?
C31 C32 1.446(7) . ?
C31 C38 1.433(7) . ?
C32 C33 1.436(7) . ?
C32 C35 1.372(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.336(8) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.379(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(8) . ?
C37 C38 1.410(8) . ?
C38 C39 1.469(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.324(8) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.356(8) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.375(12) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.427(13) . ?
C47 C49 1.353(13) . ?
C48 C52 1.453(12) . ?
C48 C54 1.436(12) . ?
C49 H49 0.9500 . ?
C49 C50 1.406(13) . ?
C50 H50 0.9500 . ?
C50 C51 1.399(17) . ?
C51 C52 1.464(16) . ?
C51 C60 1.431(14) . ?
C52 C53 1.349(15) . ?
C53 C58 1.465(12) . ?
C54 H54 0.9500 . ?
C54 C64 1.342(13) . ?
C55 H55 0.9500 . ?
C55 C56 1.401(14) . ?
C56 H56 0.9500 . ?
C56 C57 1.380(16) . ?
C57 C58 1.369(14) . ?
C57 N11 1.489(12) . ?
C57 N11A 1.471(14) . ?
C58 C59 1.370(16) . ?
C59 H59 0.9500 . ?
C59 C60 1.358(17) . ?
C60 H60 0.9500 . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
N11 C61 1.353(14) . ?
N11 C63 1.321(9) . ?
N12 C62 1.433(13) . ?
N12 C63 1.302(9) . ?
C61 H61 0.9500 . ?
C61 C62 1.357(14) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
N11A C61A 1.353(17) . ?
N11A C63A 1.341(14) . ?
N12A C62A 1.461(14) . ?
N12A C63A 1.316(13) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61A C62A 1.355(17) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C63A H63A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 W1 Cu2 89.66(2) 1_565 5_676 ?
Cu3 W1 Cu1 89.22(2) 7_666 1_565 ?
Cu3 W1 Cu2 177.01(3) 7_666 5_676 ?
Cu4 W1 Cu1 89.54(3) . 1_565 ?
Cu4 W1 Cu2 87.86(2) . 5_676 ?
Cu4 W1 Cu3 89.36(2) . 7_666 ?
S1 W1 Cu1 125.78(4) . 1_565 ?
S1 W1 Cu2 54.46(4) . 5_676 ?
S1 W1 Cu3 124.40(4) . 7_666 ?
S1 W1 Cu4 54.63(4) . . ?
S1 W1 S4 108.67(5) . . ?
S2 W1 Cu1 122.70(4) . 1_565 ?
S2 W1 Cu2 128.31(4) . 5_676 ?
S2 W1 Cu3 54.49(4) . 7_666 ?
S2 W1 Cu4 126.83(4) . . ?
S2 W1 S1 111.51(5) . . ?
S2 W1 S3 110.13(5) . . ?
S2 W1 S4 108.80(5) . . ?
S3 W1 Cu1 54.45(4) . 1_565 ?
S3 W1 Cu2 54.37(4) . 5_676 ?
S3 W1 Cu3 126.73(4) . 7_666 ?
S3 W1 Cu4 123.01(4) . . ?
S3 W1 S1 108.82(5) . . ?
S3 W1 S4 108.86(5) . . ?
S4 W1 Cu1 54.48(4) . 1_565 ?
S4 W1 Cu2 122.88(4) . 5_676 ?
S4 W1 Cu3 54.35(4) . 7_666 ?
S4 W1 Cu4 54.05(4) . . ?
I1 Cu1 W1 139.90(4) . 1_545 ?
S3 Cu1 W1 52.22(3) 1_545 1_545 ?
S3 Cu1 I1 122.12(5) 1_545 . ?
S3 Cu1 S4 105.22(5) 1_545 1_545 ?
S4 Cu1 W1 53.06(3) 1_545 1_545 ?
S4 Cu1 I1 111.56(5) 1_545 . ?
N1 Cu1 W1 114.02(13) . 1_545 ?
N1 Cu1 I1 105.35(13) . . ?
N1 Cu1 S3 107.87(14) . 1_545 ?
N1 Cu1 S4 103.14(13) . 1_545 ?
I2 Cu2 W1 125.78(3) . 5_676 ?
S1 Cu2 W1 51.90(3) 5_676 5_676 ?
S1 Cu2 I2 107.86(4) 5_676 . ?
S3 Cu2 W1 51.86(3) 5_676 5_676 ?
S3 Cu2 I2 113.85(5) 5_676 . ?
S3 Cu2 S1 103.75(5) 5_676 5_676 ?
N12 Cu2 W1 131.4(3) . 5_676 ?
N12 Cu2 I2 102.8(3) . . ?
N12 Cu2 S1 118.0(3) . 5_676 ?
N12 Cu2 S3 110.9(3) . 5_676 ?
N12A Cu2 I2 102.89(3) . . ?
S2 Cu3 W1 51.66(4) 7_666 7_666 ?
S2 Cu3 S4 105.09(6) 7_666 7_666 ?
S4 Cu3 W1 53.47(3) 7_666 7_666 ?
N4 Cu3 W1 137.72(12) . 7_666 ?
N4 Cu3 S2 112.56(14) . 7_666 ?
N4 Cu3 S4 119.60(14) . 7_666 ?
N4 Cu3 N5 97.20(17) . . ?
N5 Cu3 W1 125.06(12) . 7_666 ?
N5 Cu3 S2 115.06(13) . 7_666 ?
N5 Cu3 S4 107.56(14) . 7_666 ?
S1 Cu4 W1 52.73(3) . . ?
S4 Cu4 W1 53.69(4) . . ?
S4 Cu4 S1 106.41(5) . . ?
N8 Cu4 W1 132.32(14) . . ?
N8 Cu4 S1 116.84(14) . . ?
N8 Cu4 S4 110.19(13) . . ?
N9 Cu4 W1 133.72(17) . . ?
N9 Cu4 S1 108.66(15) . . ?
N9 Cu4 S4 121.19(17) . . ?
N9 Cu4 N8 93.8(2) . . ?
W1 S1 Cu2 73.65(4) . 5_676 ?
W1 S1 Cu4 72.65(4) . . ?
Cu4 S1 Cu2 109.21(6) . 5_676 ?
W1 S2 Cu3 73.84(5) . 7_666 ?
W1 S3 Cu1 73.33(4) . 1_565 ?
W1 S3 Cu2 73.77(4) . 5_676 ?
Cu1 S3 Cu2 112.49(6) 1_565 5_676 ?
W1 S4 Cu1 72.47(4) . 1_565 ?
W1 S4 Cu3 72.19(4) . 7_666 ?
W1 S4 Cu4 72.26(4) . . ?
Cu3 S4 Cu1 110.73(6) 7_666 1_565 ?
Cu4 S4 Cu1 111.55(6) . 1_565 ?
Cu4 S4 Cu3 111.28(6) . 7_666 ?
C3 N1 Cu1 124.8(4) . . ?
C3 N1 C65 105.0(5) . . ?
C65 N1 Cu1 129.9(4) . . ?
C2 N2 C4 126.3(5) . . ?
C3 N2 C2 106.5(4) . . ?
C3 N2 C4 127.0(5) . . ?
C20 N3 C17 126.5(5) . . ?
C22 N3 C17 127.1(5) . . ?
C22 N3 C20 105.9(4) . . ?
C21 N4 Cu3 125.7(4) . . ?
C22 N4 Cu3 128.3(4) . . ?
C22 N4 C21 106.0(5) . . ?
C23 N5 Cu3 128.8(4) . . ?
C25 N5 Cu3 124.5(4) . . ?
C25 N5 C23 105.9(4) . . ?
C24 N6 C26 126.2(4) . . ?
C25 N6 C24 105.2(4) . . ?
C25 N6 C26 128.5(4) . . ?
C41 N7 C37 126.9(5) . . ?
C41 N7 C42 107.1(5) . . ?
C42 N7 C37 125.8(5) . . ?
C41 N8 Cu4 125.9(4) . . ?
C41 N8 C43 105.5(5) . . ?
C43 N8 Cu4 127.5(4) . . ?
C44 N9 Cu4 120.4(5) . . ?
C46 N9 Cu4 122.8(5) . . ?
C46 N9 C44 116.7(6) . . ?
C45 N10 C46 106.2(6) . . ?
C45 N10 C47 125.0(7) . . ?
C47 N10 C46 128.8(6) . . ?
C53 C1 C64 118.4(9) . . ?
C55 C1 C53 120.7(9) . . ?
C55 C1 C64 120.9(10) . . ?
N2 C2 H2 126.4 . . ?
C65 C2 N2 107.2(5) . . ?
C65 C2 H2 126.4 . . ?
N1 C3 N2 111.9(5) . . ?
N1 C3 H3 124.0 . . ?
N2 C3 H3 124.0 . . ?
C5 C4 N2 117.6(5) . . ?
C5 C4 C9 122.2(5) . . ?
C9 C4 N2 120.2(5) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(5) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.9(5) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C16 121.8(5) . . ?
C8 C7 C6 118.6(5) . . ?
C8 C7 C16 119.5(5) . . ?
C7 C8 C9 121.3(5) . . ?
C7 C8 C13 119.0(5) . . ?
C9 C8 C13 119.6(5) . . ?
C4 C9 C8 116.8(5) . . ?
C4 C9 C10 124.3(5) . . ?
C10 C9 C8 118.9(5) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.2(5) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.3(5) . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 119.6(5) . . ?
C19 C12 C11 121.4(5) . . ?
C19 C12 C13 119.0(5) . . ?
C12 C13 C8 119.2(5) . . ?
C12 C13 C14 120.7(5) . . ?
C14 C13 C8 120.1(5) . . ?
C15 C14 C13 118.6(5) . . ?
C17 C14 C13 117.9(5) . . ?
C17 C14 C15 123.5(5) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(5) . . ?
C16 C15 H15 119.6 . . ?
C7 C16 H16 119.1 . . ?
C15 C16 C7 121.8(5) . . ?
C15 C16 H16 119.1 . . ?
C26 C017 C30 118.7(5) . . ?
C26 C017 C34 124.6(5) . . ?
C30 C017 C34 116.7(5) . . ?
C14 C17 N3 121.3(5) . . ?
C14 C17 C18 121.4(5) . . ?
C18 C17 N3 117.3(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(5) . . ?
C19 C18 H18 120.0 . . ?
C12 C19 H19 119.6 . . ?
C18 C19 C12 120.9(5) . . ?
C18 C19 H19 119.6 . . ?
N3 C20 H20 126.5 . . ?
C21 C20 N3 107.0(5) . . ?
C21 C20 H20 126.5 . . ?
N4 C21 H21 125.3 . . ?
C20 C21 N4 109.3(5) . . ?
C20 C21 H21 125.3 . . ?
N3 C22 H22 124.2 . . ?
N4 C22 N3 111.7(5) . . ?
N4 C22 H22 124.2 . . ?
N5 C23 H23 125.0 . . ?
C24 C23 N5 110.0(5) . . ?
C24 C23 H23 125.0 . . ?
N6 C24 H24 126.6 . . ?
C23 C24 N6 106.9(5) . . ?
C23 C24 H24 126.6 . . ?
N5 C25 N6 112.0(5) . . ?
N5 C25 H25 124.0 . . ?
N6 C25 H25 124.0 . . ?
C017 C26 N6 122.0(5) . . ?
C017 C26 C27 121.2(5) . . ?
C27 C26 N6 116.8(5) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.4(5) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C30 119.2(5) . . ?
C28 C29 C40 123.9(5) . . ?
C40 C29 C30 116.8(5) . . ?
C017 C30 C29 119.1(5) . . ?
C31 C30 C017 120.8(4) . . ?
C31 C30 C29 120.0(5) . . ?
C30 C31 C32 120.7(5) . . ?
C30 C31 C38 120.7(5) . . ?
C38 C31 C32 118.6(5) . . ?
C33 C32 C31 117.0(5) . . ?
C35 C32 C31 120.7(5) . . ?
C35 C32 C33 122.3(5) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 C32 122.0(5) . . ?
C34 C33 H33 119.0 . . ?
C017 C34 H34 118.7 . . ?
C33 C34 C017 122.6(5) . . ?
C33 C34 H34 118.7 . . ?
C32 C35 H35 119.9 . . ?
C32 C35 C36 120.3(5) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.1(6) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 N7 118.2(5) . . ?
C36 C37 C38 121.1(5) . . ?
C38 C37 N7 120.7(5) . . ?
C31 C38 C39 117.9(5) . . ?
C37 C38 C31 118.2(5) . . ?
C37 C38 C39 123.9(5) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(5) . . ?
C40 C39 H39 120.2 . . ?
C29 C40 H40 117.5 . . ?
C39 C40 C29 124.9(5) . . ?
C39 C40 H40 117.5 . . ?
N7 C41 H41 124.6 . . ?
N8 C41 N7 110.9(5) . . ?
N8 C41 H41 124.6 . . ?
N7 C42 H42 127.3 . . ?
C43 C42 N7 105.4(5) . . ?
C43 C42 H42 127.3 . . ?
N8 C43 C42 111.1(5) . . ?
N8 C43 H43 124.4 . . ?
C42 C43 H43 124.4 . . ?
N9 C44 H44 125.2 . . ?
C45 C44 N9 109.6(8) . . ?
C45 C44 H44 125.2 . . ?
N10 C45 H45 128.1 . . ?
C44 C45 N10 103.7(7) . . ?
C44 C45 H45 128.1 . . ?
N9 C46 N10 103.0(5) . . ?
N9 C46 H46 128.5 . . ?
N10 C46 H46 128.5 . . ?
C48 C47 N10 119.8(7) . . ?
C49 C47 N10 117.0(9) . . ?
C49 C47 C48 123.0(9) . . ?
C47 C48 C52 118.5(8) . . ?
C47 C48 C54 125.5(7) . . ?
C54 C48 C52 115.8(9) . . ?
C47 C49 H49 120.3 . . ?
C47 C49 C50 119.5(11) . . ?
C50 C49 H49 120.3 . . ?
C49 C50 H50 119.1 . . ?
C51 C50 C49 121.7(11) . . ?
C51 C50 H50 119.1 . . ?
C50 C51 C52 119.6(10) . . ?
C50 C51 C60 123.7(11) . . ?
C60 C51 C52 116.6(13) . . ?
C48 C52 C51 117.4(11) . . ?
C53 C52 C48 121.1(10) . . ?
C53 C52 C51 121.5(10) . . ?
C1 C53 C58 118.5(9) . . ?
C52 C53 C1 122.0(8) . . ?
C52 C53 C58 119.4(10) . . ?
C48 C54 H54 118.5 . . ?
C64 C54 C48 123.0(8) . . ?
C64 C54 H54 118.5 . . ?
C1 C55 H55 118.1 . . ?
C1 C55 C56 123.9(12) . . ?
C56 C55 H55 118.1 . . ?
C55 C56 H56 122.4 . . ?
C57 C56 C55 115.3(12) . . ?
C57 C56 H56 122.4 . . ?
C56 C57 N11 124.3(11) . . ?
C56 C57 N11A 104.9(12) . . ?
C58 C57 C56 125.3(9) . . ?
C58 C57 N11 110.3(11) . . ?
C58 C57 N11A 129.8(12) . . ?
C57 C58 C53 116.3(9) . . ?
C57 C58 C59 124.8(9) . . ?
C59 C58 C53 119.0(10) . . ?
C58 C59 H59 118.8 . . ?
C60 C59 C58 122.5(9) . . ?
C60 C59 H59 118.8 . . ?
C51 C60 H60 119.5 . . ?
C59 C60 C51 121.0(12) . . ?
C59 C60 H60 119.5 . . ?
C1 C64 H64 120.3 . . ?
C54 C64 C1 119.4(9) . . ?
C54 C64 H64 120.3 . . ?
N1 C65 H65 125.3 . . ?
C2 C65 N1 109.4(5) . . ?
C2 C65 H65 125.3 . . ?
C61 N11 C57 128.4(9) . . ?
C63 N11 C57 128.5(8) . . ?
C63 N11 C61 102.8(7) . . ?
C62 N12 Cu2 121.4(8) . . ?
C63 N12 Cu2 131.5(6) . . ?
C63 N12 C62 97.5(7) . . ?
N11 C61 H61 126.2 . . ?
N11 C61 C62 107.6(10) . . ?
C62 C61 H61 126.2 . . ?
N12 C62 H62 126.1 . . ?
C61 C62 N12 107.8(10) . . ?
C61 C62 H62 126.1 . . ?
N11 C63 H63 121.8 . . ?
N12 C63 N11 116.3(6) . . ?
N12 C63 H63 121.8 . . ?
C61A N11A C57 129.1(12) . . ?
C63A N11A C57 126.7(11) . . ?
C63A N11A C61A 103.6(12) . . ?
C62A N12A Cu2 120.9(6) . . ?
C63A N12A Cu2 128.6(7) . . ?
C63A N12A C62A 97.4(9) . . ?
N11A C61A H61A 110.7 . . ?
N11A C61A H61B 110.7 . . ?
N11A C61A C62A 105.2(13) . . ?
H61A C61A H61B 108.8 . . ?
C62A C61A H61A 110.7 . . ?
C62A C61A H61B 110.7 . . ?
N12A C62A H62A 109.5 . . ?
N12A C62A H62B 109.5 . . ?
C61A C62A N12A 110.7(12) . . ?
C61A C62A H62A 109.5 . . ?
C61A C62A H62B 109.5 . . ?
H62A C62A H62B 108.1 . . ?
N11A C63A H63A 122.6 . . ?
N12A C63A N11A 114.7(12) . . ?
N12A C63A H63A 122.6 . . ?

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 N1 C3 N2 -174.2(4) . . . . ?
Cu1 N1 C65 C2 174.4(4) . . . . ?
Cu2 N12 C62 C61 -174.2(11) . . . . ?
Cu2 N12 C63 N11 173.8(10) . . . . ?
Cu2 N12A C62A C61A 152.4(15) . . . . ?
Cu2 N12A C63A N11A -164.4(12) . . . . ?
Cu3 N4 C21 C20 179.7(4) . . . . ?
Cu3 N4 C22 N3 179.4(3) . . . . ?
Cu3 N5 C23 C24 -169.0(4) . . . . ?
Cu3 N5 C25 N6 168.1(4) . . . . ?
Cu4 N8 C41 N7 -168.0(4) . . . . ?
Cu4 N8 C43 C42 168.5(5) . . . . ?
Cu4 N9 C44 C45 -172.2(6) . . . . ?
Cu4 N9 C46 N10 170.9(4) . . . . ?
N2 C2 C65 N1 -0.8(6) . . . . ?
N2 C4 C5 C6 -179.6(6) . . . . ?
N2 C4 C9 C8 177.5(5) . . . . ?
N2 C4 C9 C10 -3.6(9) . . . . ?
N3 C17 C18 C19 176.5(5) . . . . ?
N3 C20 C21 N4 0.9(7) . . . . ?
N5 C23 C24 N6 0.9(7) . . . . ?
N6 C26 C27 C28 178.9(5) . . . . ?
N7 C37 C38 C31 179.6(5) . . . . ?
N7 C37 C38 C39 -1.7(8) . . . . ?
N7 C42 C43 N8 -0.5(8) . . . . ?
N9 C44 C45 N10 -1.2(11) . . . . ?
N10 C47 C48 C52 -178.9(8) . . . . ?
N10 C47 C48 C54 -3.6(13) . . . . ?
N10 C47 C49 C50 179.7(11) . . . . ?
C1 C53 C58 C57 1.9(11) . . . . ?
C1 C53 C58 C59 -179.1(9) . . . . ?
C1 C55 C56 C57 1.3(15) . . . . ?
C2 N2 C3 N1 -0.8(6) . . . . ?
C2 N2 C4 C5 -46.2(8) . . . . ?
C2 N2 C4 C9 132.6(6) . . . . ?
C3 N1 C65 C2 0.3(6) . . . . ?
C3 N2 C2 C65 1.0(6) . . . . ?
C3 N2 C4 C5 126.9(7) . . . . ?
C3 N2 C4 C9 -54.3(8) . . . . ?
C4 N2 C2 C65 175.2(5) . . . . ?
C4 N2 C3 N1 -175.0(5) . . . . ?
C4 C5 C6 C7 1.4(11) . . . . ?
C4 C9 C10 C11 178.3(6) . . . . ?
C5 C4 C9 C8 -3.8(9) . . . . ?
C5 C4 C9 C10 175.1(6) . . . . ?
C5 C6 C7 C8 -2.1(10) . . . . ?
C5 C6 C7 C16 174.2(6) . . . . ?
C6 C7 C8 C9 -0.1(9) . . . . ?
C6 C7 C8 C13 179.4(6) . . . . ?
C6 C7 C16 C15 -179.6(7) . . . . ?
C7 C8 C9 C4 2.9(9) . . . . ?
C7 C8 C9 C10 -176.0(6) . . . . ?
C7 C8 C13 C12 177.6(6) . . . . ?
C7 C8 C13 C14 -0.4(9) . . . . ?
C8 C7 C16 C15 -3.3(10) . . . . ?
C8 C9 C10 C11 -2.9(9) . . . . ?
C8 C13 C14 C15 -2.0(9) . . . . ?
C8 C13 C14 C17 178.3(5) . . . . ?
C9 C4 C5 C6 1.7(11) . . . . ?
C9 C8 C13 C12 -2.8(9) . . . . ?
C9 C8 C13 C14 179.2(5) . . . . ?
C9 C10 C11 C12 -0.4(9) . . . . ?
C10 C11 C12 C13 2.1(9) . . . . ?
C10 C11 C12 C19 -177.5(6) . . . . ?
C11 C12 C13 C8 -0.5(9) . . . . ?
C11 C12 C13 C14 177.5(5) . . . . ?
C11 C12 C19 C18 -178.7(6) . . . . ?
C12 C13 C14 C15 180.0(6) . . . . ?
C12 C13 C14 C17 0.3(9) . . . . ?
C13 C8 C9 C4 -176.6(5) . . . . ?
C13 C8 C9 C10 4.5(9) . . . . ?
C13 C12 C19 C18 1.7(9) . . . . ?
C13 C14 C15 C16 1.8(9) . . . . ?
C13 C14 C17 N3 -177.8(5) . . . . ?
C13 C14 C17 C18 3.5(9) . . . . ?
C14 C15 C16 C7 0.8(10) . . . . ?
C14 C17 C18 C19 -4.7(10) . . . . ?
C15 C14 C17 N3 2.6(9) . . . . ?
C15 C14 C17 C18 -176.2(6) . . . . ?
C16 C7 C8 C9 -176.6(6) . . . . ?
C16 C7 C8 C13 3.0(9) . . . . ?
C017 C26 C27 C28 -0.1(9) . . . . ?
C017 C30 C31 C32 1.7(7) . . . . ?
C017 C30 C31 C38 -179.2(5) . . . . ?
C17 N3 C20 C21 -173.8(5) . . . . ?
C17 N3 C22 N4 173.8(5) . . . . ?
C17 C14 C15 C16 -178.5(6) . . . . ?
C17 C18 C19 C12 2.1(10) . . . . ?
C19 C12 C13 C8 179.1(5) . . . . ?
C19 C12 C13 C14 -2.9(9) . . . . ?
C20 N3 C17 C14 -133.4(6) . . . . ?
C20 N3 C17 C18 45.4(8) . . . . ?
C20 N3 C22 N4 1.5(6) . . . . ?
C21 N4 C22 N3 -1.0(6) . . . . ?
C22 N3 C17 C14 55.8(8) . . . . ?
C22 N3 C17 C18 -125.4(6) . . . . ?
C22 N3 C20 C21 -1.4(6) . . . . ?
C22 N4 C21 C20 0.0(6) . . . . ?
C23 N5 C25 N6 -2.1(7) . . . . ?
C24 N6 C25 N5 2.6(7) . . . . ?
C24 N6 C26 C017 -138.6(6) . . . . ?
C24 N6 C26 C27 42.5(8) . . . . ?
C25 N5 C23 C24 0.7(7) . . . . ?
C25 N6 C24 C23 -2.1(7) . . . . ?
C25 N6 C26 C017 45.7(9) . . . . ?
C25 N6 C26 C27 -133.2(6) . . . . ?
C26 N6 C24 C23 -178.6(6) . . . . ?
C26 N6 C25 N5 179.0(5) . . . . ?
C26 C017 C30 C29 -2.1(7) . . . . ?
C26 C017 C30 C31 177.3(5) . . . . ?
C26 C017 C34 C33 -178.2(5) . . . . ?
C26 C27 C28 C29 -2.8(9) . . . . ?
C27 C28 C29 C30 3.1(9) . . . . ?
C27 C28 C29 C40 -175.4(6) . . . . ?
C28 C29 C30 C017 -0.6(8) . . . . ?
C28 C29 C30 C31 -180.0(5) . . . . ?
C28 C29 C40 C39 179.6(6) . . . . ?
C29 C30 C31 C32 -179.0(5) . . . . ?
C29 C30 C31 C38 0.1(7) . . . . ?
C30 C017 C26 N6 -176.4(5) . . . . ?
C30 C017 C26 C27 2.5(8) . . . . ?
C30 C017 C34 C33 3.8(8) . . . . ?
C30 C29 C40 C39 1.1(9) . . . . ?
C30 C31 C32 C33 2.3(7) . . . . ?
C30 C31 C32 C35 -179.5(5) . . . . ?
C30 C31 C38 C37 -179.7(5) . . . . ?
C30 C31 C38 C39 1.5(7) . . . . ?
C31 C32 C33 C34 -3.2(8) . . . . ?
C31 C32 C35 C36 -0.7(8) . . . . ?
C31 C38 C39 C40 -1.9(8) . . . . ?
C32 C31 C38 C37 -0.6(7) . . . . ?
C32 C31 C38 C39 -179.4(5) . . . . ?
C32 C33 C34 C017 0.1(8) . . . . ?
C32 C35 C36 C37 -0.8(9) . . . . ?
C33 C32 C35 C36 177.4(5) . . . . ?
C34 C017 C26 N6 5.7(8) . . . . ?
C34 C017 C26 C27 -175.4(5) . . . . ?
C34 C017 C30 C29 176.0(5) . . . . ?
C34 C017 C30 C31 -4.7(7) . . . . ?
C35 C32 C33 C34 178.6(5) . . . . ?
C35 C36 C37 N7 -178.9(5) . . . . ?
C35 C36 C37 C38 1.5(9) . . . . ?
C36 C37 C38 C31 -0.8(8) . . . . ?
C36 C37 C38 C39 177.9(5) . . . . ?
C37 N7 C41 N8 -176.1(5) . . . . ?
C37 N7 C42 C43 175.8(6) . . . . ?
C37 C38 C39 C40 179.4(5) . . . . ?
C38 C31 C32 C33 -176.8(5) . . . . ?
C38 C31 C32 C35 1.4(8) . . . . ?
C38 C39 C40 C29 0.6(9) . . . . ?
C40 C29 C30 C017 178.0(5) . . . . ?
C40 C29 C30 C31 -1.4(8) . . . . ?
C41 N7 C37 C36 124.6(6) . . . . ?
C41 N7 C37 C38 -55.8(8) . . . . ?
C41 N7 C42 C43 1.2(7) . . . . ?
C41 N8 C43 C42 -0.4(7) . . . . ?
C42 N7 C37 C36 -49.0(8) . . . . ?
C42 N7 C37 C38 130.6(6) . . . . ?
C42 N7 C41 N8 -1.5(7) . . . . ?
C43 N8 C41 N7 1.1(7) . . . . ?
C44 N9 C46 N10 -9.1(8) . . . . ?
C45 N10 C46 N9 7.9(8) . . . . ?
C45 N10 C47 C48 135.3(9) . . . . ?
C45 N10 C47 C49 -39.6(14) . . . . ?
C46 N9 C44 C45 7.8(11) . . . . ?
C46 N10 C45 C44 -3.3(9) . . . . ?
C46 N10 C47 C48 -44.2(12) . . . . ?
C46 N10 C47 C49 140.9(9) . . . . ?
C47 N10 C45 C44 177.1(8) . . . . ?
C47 N10 C46 N9 -172.6(8) . . . . ?
C47 C48 C52 C51 0.7(12) . . . . ?
C47 C48 C52 C53 -179.4(8) . . . . ?
C47 C48 C54 C64 -179.9(8) . . . . ?
C47 C49 C50 C51 -2(2) . . . . ?
C48 C47 C49 C50 5.1(19) . . . . ?
C48 C52 C53 C1 -2.1(13) . . . . ?
C48 C52 C53 C58 -179.6(7) . . . . ?
C48 C54 C64 C1 1.3(12) . . . . ?
C49 C47 C48 C52 -4.4(15) . . . . ?
C49 C47 C48 C54 171.0(10) . . . . ?
C49 C50 C51 C52 -1(2) . . . . ?
C49 C50 C51 C60 -179.2(13) . . . . ?
C50 C51 C52 C48 2.1(16) . . . . ?
C50 C51 C52 C53 -177.9(11) . . . . ?
C50 C51 C60 C59 178.6(13) . . . . ?
C51 C52 C53 C1 177.9(9) . . . . ?
C51 C52 C53 C58 0.4(13) . . . . ?
C52 C48 C54 C64 -4.5(12) . . . . ?
C52 C51 C60 C59 0.8(18) . . . . ?
C52 C53 C58 C57 179.4(8) . . . . ?
C52 C53 C58 C59 -1.5(13) . . . . ?
C53 C1 C55 C56 0.9(15) . . . . ?
C53 C1 C64 C54 1.8(12) . . . . ?
C53 C58 C59 C60 2.3(16) . . . . ?
C54 C48 C52 C51 -175.1(8) . . . . ?
C54 C48 C52 C53 4.8(12) . . . . ?
C55 C1 C53 C52 179.9(9) . . . . ?
C55 C1 C53 C58 -2.5(12) . . . . ?
C55 C1 C64 C54 -179.5(8) . . . . ?
C55 C56 C57 C58 -2.0(14) . . . . ?
C55 C56 C57 N11 -179.7(8) . . . . ?
C55 C56 C57 N11A 178.3(9) . . . . ?
C56 C57 C58 C53 0.4(13) . . . . ?
C56 C57 C58 C59 -178.5(10) . . . . ?
C56 C57 N11 C61 87.3(19) . . . . ?
C56 C57 N11 C63 -86.2(16) . . . . ?
C56 C57 N11A C61A 60(2) . . . . ?
C56 C57 N11A C63A -110(2) . . . . ?
C57 C58 C59 C60 -178.7(10) . . . . ?
C57 N11 C61 C62 -171.8(14) . . . . ?
C57 N11 C63 N12 152.9(13) . . . . ?
C57 N11A C61A C62A 166(2) . . . . ?
C57 N11A C63A N12A -156.0(16) . . . . ?
C58 C57 N11 C61 -90.7(17) . . . . ?
C58 C57 N11 C63 95.8(15) . . . . ?
C58 C57 N11A C61A -119(2) . . . . ?
C58 C57 N11A C63A 71(2) . . . . ?
C58 C59 C60 C51 -2.0(19) . . . . ?
C60 C51 C52 C48 179.9(9) . . . . ?
C60 C51 C52 C53 0.0(15) . . . . ?
C64 C1 C53 C52 -1.4(12) . . . . ?
C64 C1 C53 C58 176.2(7) . . . . ?
C64 C1 C55 C56 -177.7(8) . . . . ?
C65 N1 C3 N2 0.3(6) . . . . ?
N11 C57 C58 C53 178.4(7) . . . . ?
N11 C57 C58 C59 -0.6(13) . . . . ?
N11 C61 C62 N12 13.8(19) . . . . ?
C61 N11 C63 N12 -21.9(15) . . . . ?
C62 N12 C63 N11 28.9(13) . . . . ?
C63 N11 C61 C62 3.0(17) . . . . ?
C63 N12 C62 C61 -24.4(15) . . . . ?
N11A C57 C58 C53 -179.9(10) . . . . ?
N11A C57 C58 C59 1.1(16) . . . . ?
N11A C61A C62A N12A 9(3) . . . . ?
C61A N11A C63A N12A 32(2) . . . . ?
C62A N12A C63A N11A -24(2) . . . . ?
C63A N11A C61A C62A -23(3) . . . . ?
C63A N12A C62A C61A 8(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.474 -0.775 6110.7 1875.3 '8 DMF'
2 0.500 -0.845 -0.880 6110.7 1875.3 '8 DMF'

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2355300'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong LU'
;Nanjing Tech University
China
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_audit_creation_date             2024-03-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C40 H28 Cu3.8 I2 N8 S3.8 W0.95, 0.05(Cu4 S4 W), 3(C3 H7 N O)'
_chemical_formula_sum            'C49 H49 Cu4 I2 N11 O3 S4 W'
_chemical_formula_weight         1660.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.5150(4)
_cell_length_b                   17.6465(7)
_cell_length_c                   28.1103(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.475(2)
_cell_angle_gamma                90
_cell_volume                     6691.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      68.316
_cell_measurement_theta_min      2.957
_shelx_estimated_absorpt_T_max   0.351
_shelx_estimated_absorpt_T_min   0.278
_exptl_absorpt_coefficient_mu    13.253
_exptl_absorpt_correction_T_max  0.1665
_exptl_absorpt_correction_T_min  0.0562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1304 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.3375.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            55773
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.434
_diffrn_reflns_theta_min         2.958
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9523
_reflns_number_total             12202
_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         1.713
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         12202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.049
_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)+(0.0715P)²+13.8737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1454
_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. Uiso/Uaniso restraints and constraints
W2 \\sim Cu6 \\sim Cu8 \\sim S5 \\sim S6 \\sim S7 \\sim S8: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Cu5 \\sim Cu7 \\sim Cu8 \\sim S5 \\sim S6 \\sim S7 \\sim S8: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
3. Others
 Fixed Sof: W1(0.95) Cu1(0.95) Cu2(0.95) Cu3(0.95) Cu4(0.95) S1(0.95) S2(0.95)
 S3(0.95) S4(0.95) W2(0.05) Cu5(0.05) Cu6(0.05) Cu7(0.05) Cu8(0.05) S5(0.05)
 S6(0.05) S7(0.05) S8(0.05)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C35(H35), C38(H38), C43(H43), C44(H44), C45(H45),
 C46(H46), C47(H47), C48(H48), C49(H49), C29(H29), C25(H25), C23(H23)
4.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28B,H28A,H28C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_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
W1 W 0.62589(2) 0.66770(2) 0.28253(2) 0.03761(10) Uani 0.95 1 d . . P A 1
I1 I -0.13317(3) 0.95046(3) 0.71913(2) 0.05726(14) Uani 1 1 d . . . A 1
I2 I 1.39184(3) 0.93099(3) -0.15313(2) 0.06064(15) Uani 1 1 d . . . A 1
Cu1 Cu 0.02267(7) 0.85469(6) 0.69933(3) 0.0514(3) Uani 0.95 1 d . . P A 1
Cu2 Cu 0.44720(8) 0.66332(7) 0.31301(5) 0.0639(3) Uani 0.95 1 d . . P A 1
Cu3 Cu 0.81091(8) 0.65805(7) 0.25915(4) 0.0607(3) Uani 0.95 1 d . . P A 1
Cu4 Cu 1.22730(7) 0.84446(6) -0.13362(3) 0.0500(2) Uani 0.95 1 d . . P A 1
S1 S 0.57966(11) 0.59638(10) 0.34265(6) 0.0473(4) Uani 0.95 1 d . . P A 1
S2 S 0.49790(11) 0.73908(10) 0.25492(6) 0.0477(4) Uani 0.95 1 d . . P A 1
S3 S 0.67656(11) 0.59406(10) 0.22470(6) 0.0472(4) Uani 0.95 1 d . . P A 1
S4 S 0.74822(11) 0.74579(10) 0.30825(6) 0.0463(4) Uani 0.95 1 d . . P A 1
N1 N 0.0034(4) 0.8369(3) 0.62992(19) 0.0470(12) Uani 1 1 d . . . A 1
N2 N 0.0316(4) 0.8047(3) 0.55629(18) 0.0447(12) Uani 1 1 d . . . A 1
N3 N 0.2114(4) 0.6977(3) 0.39384(19) 0.0476(12) Uani 1 1 d . . . A 1
N4 N 0.3235(4) 0.6700(4) 0.3426(2) 0.0561(14) Uani 1 1 d . . . A 1
N5 N 0.9312(4) 0.6652(4) 0.2249(2) 0.0589(15) Uani 1 1 d . . . A 1
N6 N 1.0359(4) 0.6917(4) 0.1711(2) 0.0564(15) Uani 1 1 d . . . A 1
N7 N 1.2138(4) 0.8055(3) 0.00964(18) 0.0490(12) Uani 1 1 d . . . A 1
N8 N 1.2454(4) 0.8306(3) -0.06429(18) 0.0469(12) Uani 1 1 d . . . A 1
C1 C -0.0806(4) 0.8498(4) 0.6009(2) 0.0460(14) Uani 1 1 d . . . A 1
H1 H -0.141203 0.869219 0.611241 0.055 Uiso 1 1 calc R U . A 1
C2 C -0.0642(4) 0.8310(4) 0.5555(2) 0.0465(14) Uani 1 1 d . . . A 1
H2 H -0.109630 0.835047 0.528521 0.056 Uiso 1 1 calc R U . A 1
C3 C 0.0699(5) 0.8094(4) 0.6020(2) 0.0497(15) Uani 1 1 d . . . A 1
H3 H 0.135352 0.794947 0.612440 0.060 Uiso 1 1 calc R U . A 1
C4 C 0.0632(5) 0.6454(4) 0.5442(2) 0.0494(15) Uani 1 1 d . . . A 1
H4 H 0.031970 0.662224 0.571717 0.059 Uiso 1 1 calc R U . A 1
C5 C 0.0781(6) 0.5708(4) 0.5377(3) 0.065(2) Uani 1 1 d . . . A 1
H5 H 0.058351 0.535414 0.560767 0.078 Uiso 1 1 calc R U . A 1
C6 C 0.1234(6) 0.5446(5) 0.4961(3) 0.069(2) Uani 1 1 d . . . A 1
H6 H 0.133234 0.491762 0.491833 0.083 Uiso 1 1 calc R U . A 1
C7 C 0.1520(5) 0.5929(4) 0.4634(3) 0.0612(18) Uani 1 1 d . . . A 1
H7 H 0.181788 0.574204 0.435970 0.073 Uiso 1 1 calc R U . A 1
C8 C 0.1386(4) 0.6732(4) 0.4689(2) 0.0466(14) Uani 1 1 d . . . A 1
C9 C 0.0939(4) 0.6998(4) 0.5103(2) 0.0458(14) Uani 1 1 d . . . A 1
C10 C 0.0810(4) 0.7777(4) 0.5161(2) 0.0422(13) Uani 1 1 d . . . A 1
C11 C 0.1116(4) 0.8308(4) 0.4829(2) 0.0434(13) Uani 1 1 d . . . A 1
C12 C 0.1558(4) 0.8038(4) 0.4408(2) 0.0441(13) Uani 1 1 d . . . A 1
C13 C 0.1683(4) 0.7253(4) 0.4353(2) 0.0453(14) Uani 1 1 d . . . A 1
C14 C 0.1022(5) 0.9111(4) 0.4882(3) 0.0533(16) Uani 1 1 d . . . A 1
H14 H 0.075043 0.930476 0.516089 0.064 Uiso 1 1 calc R U . A 1
C15 C 0.1304(5) 0.9595(4) 0.4553(3) 0.0609(18) Uani 1 1 d . . . A 1
H15 H 0.122577 1.012373 0.460082 0.073 Uiso 1 1 calc R U . A 1
C16 C 0.1714(6) 0.9333(4) 0.4137(3) 0.0608(18) Uani 1 1 d . . . A 1
H16 H 0.189953 0.968616 0.390381 0.073 Uiso 1 1 calc R U . A 1
C17 C 0.1848(5) 0.8581(4) 0.4065(2) 0.0521(16) Uani 1 1 d . . . A 1
H17 H 0.213761 0.841307 0.378414 0.063 Uiso 1 1 calc R U . A 1
C18 C 0.3087(4) 0.6967(4) 0.3850(2) 0.0535(17) Uani 1 1 d . . . A 1
H18 H 0.360233 0.713381 0.406966 0.064 Uiso 1 1 calc R U . A 1
C19 C 0.1623(5) 0.6671(5) 0.3541(3) 0.070(2) Uani 1 1 d . . . A 1
H19 H 0.092903 0.658594 0.349660 0.083 Uiso 1 1 calc R U . A 1
C20 C 0.2315(5) 0.6512(5) 0.3226(3) 0.068(2) Uani 1 1 d . . . A 1
H20 H 0.218407 0.630543 0.291641 0.082 Uiso 1 1 calc R U . A 1
C30 C 0.9416(6) 0.6980(6) 0.1842(3) 0.056(2) Uani 1 1 d . . . A 1
H30 H 0.889901 0.723107 0.166026 0.067 Uiso 1 1 calc R U . A 1
C31 C 1.0228(6) 0.6341(6) 0.2389(3) 0.073(2) Uani 1 1 d . . . A 1
H31 H 1.037506 0.606336 0.267428 0.087 Uiso 1 1 calc R U . A 1
C32 C 1.0883(5) 0.6499(6) 0.2051(3) 0.067(2) Uani 1 1 d . . . A 1
H32 H 1.155840 0.634958 0.205124 0.080 Uiso 1 1 calc R U . A 1
C33 C 1.0811(6) 0.9275(5) 0.1560(3) 0.070(2) Uani 1 1 d . . . A 1
H33 H 1.064811 0.961552 0.180526 0.084 Uiso 1 1 calc R U . A 1
C34 C 1.1201(6) 0.9558(5) 0.1146(3) 0.068(2) Uani 1 1 d . . . A 1
H34 H 1.127347 1.009077 0.111145 0.082 Uiso 1 1 calc R U . A 1
C35 C 1.1481(5) 0.9092(4) 0.0786(3) 0.0562(17) Uani 1 1 d . . . A 1
H35 H 1.176006 0.929727 0.051203 0.067 Uiso 1 1 calc R U . A 1
C36 C 1.1347(5) 0.8295(4) 0.0832(2) 0.0508(16) Uani 1 1 d . . . A 1
C37 C 1.0907(5) 0.7996(4) 0.1253(2) 0.0512(16) Uani 1 1 d . . . A 1
C38 C 1.0664(5) 0.8523(5) 0.1616(3) 0.064(2) Uani 1 1 d . . . A 1
H38 H 1.039678 0.834231 0.189950 0.077 Uiso 1 1 calc R U . A 1
C39 C 1.0769(4) 0.7227(4) 0.1288(2) 0.0515(17) Uani 1 1 d . . . A 1
C40 C 1.1640(4) 0.7774(4) 0.0495(2) 0.0479(15) Uani 1 1 d . . . A 1
C41 C 1.1495(4) 0.6994(4) 0.0536(2) 0.0484(15) Uani 1 1 d . . . A 1
C42 C 1.1019(5) 0.6708(4) 0.0943(3) 0.0541(16) Uani 1 1 d . . . A 1
C43 C 1.0846(6) 0.5913(5) 0.0971(3) 0.067(2) Uani 1 1 d . . . A 1
H43 H 1.053331 0.571135 0.123708 0.080 Uiso 1 1 calc R U . A 1
C44 C 1.1125(7) 0.5439(5) 0.0619(3) 0.077(2) Uani 1 1 d . . . A 1
H44 H 1.098377 0.491364 0.064088 0.092 Uiso 1 1 calc R U . A 1
C45 C 1.1620(6) 0.5710(5) 0.0223(3) 0.071(2) Uani 1 1 d . . . A 1
H45 H 1.182349 0.536674 -0.001220 0.086 Uiso 1 1 calc R U . A 1
C46 C 1.1801(5) 0.6460(4) 0.0182(3) 0.0555(17) Uani 1 1 d . . . A 1
H46 H 1.213433 0.664011 -0.008363 0.067 Uiso 1 1 calc R U . A 1
C47 C 1.3106(5) 0.8286(4) 0.0103(2) 0.0467(14) Uani 1 1 d . . . A 1
H47 H 1.355521 0.832873 0.037538 0.056 Uiso 1 1 calc R U . A 1
C48 C 1.1769(5) 0.8069(4) -0.0370(2) 0.0535(16) Uani 1 1 d . . . A 1
H48 H 1.111466 0.792835 -0.047761 0.064 Uiso 1 1 calc R U . A 1
C49 C 1.3299(5) 0.8442(4) -0.0354(2) 0.0479(15) Uani 1 1 d . . . A 1
H49 H 1.391458 0.861613 -0.045914 0.058 Uiso 1 1 calc R U . A 1
W2 W 0.1135(4) 0.6674(3) 0.15427(17) 0.0376(11) Uani 0.05 1 d . . P B 2
Cu5 Cu -0.0762(19) 0.6562(15) 0.1756(9) 0.054(6) Uani 0.05 1 d . . P B 2
Cu6 Cu 0.2137(15) 0.6428(12) 0.2373(6) 0.051(4) Uani 0.05 1 d . . P B 2
Cu7 Cu 0.2892(15) 0.6649(11) 0.1232(8) 0.057(5) Uani 0.05 1 d . . P B 2
Cu8 Cu 0.0102(17) 0.6563(10) 0.0707(6) 0.053(5) Uani 0.05 1 d . . P B 2
S5 S 0.064(2) 0.595(2) 0.2108(10) 0.039(6) Uani 0.05 1 d . . P B 2
S6 S 0.2378(19) 0.7349(16) 0.1827(9) 0.036(6) Uani 0.05 1 d . . P B 2
S7 S 0.160(2) 0.5981(18) 0.0954(10) 0.045(7) Uani 0.05 1 d . . P B 2
S8 S -0.014(2) 0.7484(16) 0.1290(10) 0.045(7) Uani 0.05 1 d . . P B 2
O3 O 0.7499(6) 0.7940(5) 0.1450(4) 0.123(3) Uani 1 1 d . . . C 1
N10 N 0.7211(8) 0.8789(5) 0.2020(4) 0.106(3) Uani 1 1 d . . . C 1
C27 C 0.8148(9) 0.9050(8) 0.2066(6) 0.138(5) Uani 1 1 d . . . C 1
H27A H 0.845603 0.888896 0.237457 0.207 Uiso 1 1 calc R U . C 1
H27B H 0.814309 0.960453 0.204959 0.207 Uiso 1 1 calc R U . C 1
H27C H 0.852633 0.884577 0.180896 0.207 Uiso 1 1 calc R U . C 1
C28 C 0.6540(13) 0.9089(9) 0.2361(7) 0.169(7) Uani 1 1 d . . . C 1
H28B H 0.663229 0.880964 0.266232 0.254 Uiso 1 1 calc R U . C 1
H28A H 0.585316 0.903048 0.223331 0.254 Uiso 1 1 calc R U . C 1
H28C H 0.668209 0.962674 0.241796 0.254 Uiso 1 1 calc R U . C 1
C29 C 0.6945(11) 0.8261(8) 0.1715(6) 0.124(5) Uani 1 1 d . . . C 1
H29 H 0.626811 0.811267 0.169623 0.149 Uiso 1 1 calc R U . C 1
O1 O 0.8500(5) 0.8579(4) 0.4432(2) 0.0892(19) Uani 1 1 d . . . D 1
N9 N 0.9225(5) 0.8810(5) 0.3746(2) 0.081(2) Uani 1 1 d . . . D 1
C24 C 0.9066(8) 0.9616(7) 0.3754(5) 0.119(5) Uani 1 1 d . . . D 1
H24A H 0.881458 0.976275 0.406060 0.179 Uiso 1 1 calc R U . D 1
H24B H 0.858087 0.975704 0.349566 0.179 Uiso 1 1 calc R U . D 1
H24C H 0.969325 0.987829 0.371066 0.179 Uiso 1 1 calc R U . D 1
C25 C 0.8930(6) 0.8370(5) 0.4090(3) 0.070(2) Uani 1 1 d . . . D 1
H25 H 0.906824 0.784405 0.406769 0.085 Uiso 1 1 calc R U . D 1
C26 C 0.9700(8) 0.8482(8) 0.3336(4) 0.111(4) Uani 1 1 d . . . D 1
H26A H 0.976975 0.793328 0.338034 0.166 Uiso 1 1 calc R U . D 1
H26B H 1.035587 0.870992 0.331203 0.166 Uiso 1 1 calc R U . D 1
H26C H 0.928975 0.858453 0.304401 0.166 Uiso 1 1 calc R U . D 1
O2 O 0.3924(5) 0.8415(4) 0.1232(2) 0.0844(18) Uani 1 1 d . . . E 1
N11 N 0.3254(5) 0.8653(5) 0.1940(2) 0.0702(18) Uani 1 1 d . . . E 1
C21 C 0.2761(7) 0.8362(7) 0.2344(3) 0.091(3) Uani 1 1 d . . . E 1
H21A H 0.263460 0.781931 0.229992 0.136 Uiso 1 1 calc R U . E 1
H21B H 0.213030 0.862910 0.236959 0.136 Uiso 1 1 calc R U . E 1
H21C H 0.318291 0.844228 0.263517 0.136 Uiso 1 1 calc R U . E 1
C22 C 0.3520(8) 0.9436(7) 0.1961(4) 0.101(3) Uani 1 1 d . . . E 1
H22A H 0.393668 0.955656 0.169758 0.151 Uiso 1 1 calc R U . E 1
H22B H 0.388734 0.954175 0.226488 0.151 Uiso 1 1 calc R U . E 1
H22C H 0.291846 0.974697 0.193446 0.151 Uiso 1 1 calc R U . E 1
C23 C 0.3485(6) 0.8219(6) 0.1585(3) 0.075(2) Uani 1 1 d . . . E 1
H23 H 0.329532 0.770182 0.160015 0.090 Uiso 1 1 calc R U . E 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
W1 Cu1 2.6789(10) 4_675 ?
W1 Cu2 2.6120(10) . ?
W1 Cu3 2.6293(10) . ?
W1 Cu4 2.6623(9) 4_576 ?
W1 S1 2.2266(16) . ?
W1 S2 2.2402(16) . ?
W1 S3 2.2216(16) . ?
W1 S4 2.2384(16) . ?
I1 Cu1 2.7830(12) . ?
I2 Cu3 3.0690(14) 4_675 ?
I2 Cu4 2.7796(12) . ?
Cu1 S2 2.314(2) 4_576 ?
Cu1 S3 2.3393(18) 4_576 ?
Cu1 N1 1.978(5) . ?
Cu2 S1 2.261(2) . ?
Cu2 S2 2.249(2) . ?
Cu2 N4 1.916(5) . ?
Cu3 S3 2.301(2) . ?
Cu3 S4 2.272(2) . ?
Cu3 N5 1.943(6) . ?
Cu4 S1 2.3141(18) 4_675 ?
Cu4 S4 2.3112(19) 4_675 ?
Cu4 N8 1.965(5) . ?
N1 C1 1.376(8) . ?
N1 C3 1.321(8) . ?
N2 C2 1.373(8) . ?
N2 C3 1.359(8) . ?
N2 C10 1.429(8) . ?
N3 C13 1.420(8) . ?
N3 C18 1.353(8) . ?
N3 C19 1.374(9) . ?
N4 C18 1.307(9) . ?
N4 C20 1.374(9) . ?
N5 C30 1.298(10) . ?
N5 C31 1.388(9) . ?
N6 C30 1.352(10) . ?
N6 C32 1.371(9) . ?
N6 C39 1.448(8) . ?
N7 C40 1.430(8) . ?
N7 C47 1.370(8) . ?
N7 C48 1.375(8) . ?
N8 C48 1.306(8) . ?
N8 C49 1.382(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.349(9) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.347(10) . ?
C4 C9 1.432(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.428(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.330(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.438(9) . ?
C8 C9 1.421(9) . ?
C8 C13 1.396(9) . ?
C9 C10 1.397(9) . ?
C10 C11 1.403(9) . ?
C11 C12 1.439(9) . ?
C11 C14 1.431(9) . ?
C12 C13 1.404(9) . ?
C12 C17 1.430(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.330(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.402(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.357(10) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.357(10) . ?
C20 H20 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.367(10) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.400(12) . ?
C33 C38 1.352(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.374(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.424(10) . ?
C36 C37 1.455(9) . ?
C36 C40 1.396(9) . ?
C37 C38 1.433(10) . ?
C37 C39 1.375(10) . ?
C38 H38 0.9500 . ?
C39 C42 1.392(10) . ?
C40 C41 1.395(10) . ?
C41 C42 1.436(9) . ?
C41 C46 1.449(10) . ?
C42 C43 1.425(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.366(12) . ?
C44 H44 0.9500 . ?
C44 C45 1.416(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.352(11) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C49 1.356(9) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
W2 Cu5 2.68(3) . ?
W2 Cu6 2.662(18) . ?
W2 Cu7 2.58(2) . ?
W2 Cu8 2.666(16) . ?
W2 S5 2.18(3) . ?
W2 S6 2.17(3) . ?
W2 S7 2.18(3) . ?
W2 S8 2.31(3) . ?
Cu5 S5 2.35(4) . ?
Cu5 S8 2.28(4) . ?
Cu6 S5 2.27(3) . ?
Cu6 S6 2.27(3) . ?
Cu7 S6 2.22(3) . ?
Cu7 S7 2.21(4) . ?
Cu8 S7 2.34(3) . ?
Cu8 S8 2.35(3) . ?
O3 C29 1.227(16) . ?
N10 C27 1.346(14) . ?
N10 C28 1.459(16) . ?
N10 C29 1.303(16) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 0.9500 . ?
O1 C25 1.209(11) . ?
N9 C24 1.440(14) . ?
N9 C25 1.319(10) . ?
N9 C26 1.471(13) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O2 C23 1.235(11) . ?
N11 C21 1.445(11) . ?
N11 C22 1.429(13) . ?
N11 C23 1.310(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 W1 Cu1 80.74(4) . 4_675 ?
Cu2 W1 Cu3 172.88(4) . . ?
Cu2 W1 Cu4 98.27(4) . 4_576 ?
Cu3 W1 Cu1 103.00(3) . 4_675 ?
Cu3 W1 Cu4 76.69(3) . 4_576 ?
Cu4 W1 Cu1 166.88(4) 4_576 4_675 ?
S1 W1 Cu1 115.09(5) . 4_675 ?
S1 W1 Cu2 55.03(5) . . ?
S1 W1 Cu3 117.90(5) . . ?
S1 W1 Cu4 55.64(4) . 4_576 ?
S1 W1 S2 109.54(6) . . ?
S1 W1 S4 109.79(6) . . ?
S2 W1 Cu1 55.26(5) . 4_675 ?
S2 W1 Cu2 54.58(5) . . ?
S2 W1 Cu3 132.52(5) . . ?
S2 W1 Cu4 134.21(5) . 4_576 ?
S3 W1 Cu1 56.09(4) . 4_675 ?
S3 W1 Cu2 123.70(5) . . ?
S3 W1 Cu3 55.89(5) . . ?
S3 W1 Cu4 115.83(5) . 4_576 ?
S3 W1 S1 109.74(7) . . ?
S3 W1 S2 109.95(6) . . ?
S3 W1 S4 110.00(6) . . ?
S4 W1 Cu1 135.08(5) . 4_675 ?
S4 W1 Cu2 126.28(5) . . ?
S4 W1 Cu3 54.94(5) . . ?
S4 W1 Cu4 55.47(5) . 4_576 ?
S4 W1 S2 107.79(7) . . ?
Cu4 I2 Cu3 68.09(3) . 4_675 ?
W1 Cu1 I1 105.98(4) 4_576 . ?
S2 Cu1 W1 52.70(4) 4_576 4_576 ?
S2 Cu1 I1 99.03(6) 4_576 . ?
S2 Cu1 S3 103.47(7) 4_576 4_576 ?
S3 Cu1 W1 52.02(4) 4_576 4_576 ?
S3 Cu1 I1 111.95(6) 4_576 . ?
N1 Cu1 W1 150.29(16) . 4_576 ?
N1 Cu1 I1 103.73(16) . . ?
N1 Cu1 S2 122.48(17) . 4_576 ?
N1 Cu1 S3 115.07(16) . 4_576 ?
S1 Cu2 W1 53.79(5) . . ?
S2 Cu2 W1 54.26(4) . . ?
S2 Cu2 S1 107.98(7) . . ?
N4 Cu2 W1 171.6(2) . . ?
N4 Cu2 S1 124.4(2) . . ?
N4 Cu2 S2 126.2(2) . . ?
W1 Cu3 I2 97.49(4) . 4_576 ?
S3 Cu3 W1 53.05(4) . . ?
S3 Cu3 I2 108.69(6) . 4_576 ?
S4 Cu3 W1 53.75(4) . . ?
S4 Cu3 I2 89.35(6) . 4_576 ?
S4 Cu3 S3 106.04(7) . . ?
N5 Cu3 W1 163.08(19) . . ?
N5 Cu3 I2 99.37(18) . 4_576 ?
N5 Cu3 S3 119.1(2) . . ?
N5 Cu3 S4 127.6(2) . . ?
W1 Cu4 I2 104.16(3) 4_675 . ?
S1 Cu4 W1 52.59(4) 4_675 4_675 ?
S1 Cu4 I2 112.42(6) 4_675 . ?
S4 Cu4 W1 52.92(4) 4_675 4_675 ?
S4 Cu4 I2 96.05(5) 4_675 . ?
S4 Cu4 S1 104.32(7) 4_675 4_675 ?
N8 Cu4 W1 153.45(16) . 4_675 ?
N8 Cu4 I2 102.20(16) . . ?
N8 Cu4 S1 113.28(16) . 4_675 ?
N8 Cu4 S4 127.05(17) . 4_675 ?
W1 S1 Cu2 71.18(6) . . ?
W1 S1 Cu4 71.77(5) . 4_576 ?
Cu2 S1 Cu4 121.34(9) . 4_576 ?
W1 S2 Cu1 72.04(5) . 4_675 ?
W1 S2 Cu2 71.16(6) . . ?
Cu2 S2 Cu1 97.36(8) . 4_675 ?
W1 S3 Cu1 71.89(5) . 4_675 ?
W1 S3 Cu3 71.06(6) . . ?
Cu3 S3 Cu1 127.07(9) . 4_675 ?
W1 S4 Cu3 71.31(6) . . ?
W1 S4 Cu4 71.61(5) . 4_576 ?
Cu3 S4 Cu4 91.49(8) . 4_576 ?
C1 N1 Cu1 127.9(4) . . ?
C3 N1 Cu1 126.2(4) . . ?
C3 N1 C1 105.9(5) . . ?
C2 N2 C10 125.8(5) . . ?
C3 N2 C2 107.4(5) . . ?
C3 N2 C10 126.8(5) . . ?
C18 N3 C13 127.4(5) . . ?
C18 N3 C19 105.8(5) . . ?
C19 N3 C13 126.8(5) . . ?
C18 N4 Cu2 127.1(5) . . ?
C18 N4 C20 106.0(6) . . ?
C20 N4 Cu2 126.8(5) . . ?
C30 N5 Cu3 127.2(5) . . ?
C30 N5 C31 106.5(6) . . ?
C31 N5 Cu3 126.3(5) . . ?
C30 N6 C32 108.0(6) . . ?
C30 N6 C39 127.3(6) . . ?
C32 N6 C39 124.7(5) . . ?
C47 N7 C40 125.9(5) . . ?
C47 N7 C48 107.4(5) . . ?
C48 N7 C40 126.4(5) . . ?
C48 N8 Cu4 124.9(4) . . ?
C48 N8 C49 107.5(5) . . ?
C49 N8 Cu4 127.6(4) . . ?
N1 C1 H1 125.0 . . ?
C2 C1 N1 110.1(5) . . ?
C2 C1 H1 125.0 . . ?
N2 C2 H2 126.9 . . ?
C1 C2 N2 106.1(5) . . ?
C1 C2 H2 126.9 . . ?
N1 C3 N2 110.5(5) . . ?
N1 C3 H3 124.7 . . ?
N2 C3 H3 124.7 . . ?
C5 C4 H4 119.6 . . ?
C5 C4 C9 120.8(7) . . ?
C9 C4 H4 119.6 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(7) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(8) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.9(8) . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 118.5(6) . . ?
C13 C8 C7 122.1(6) . . ?
C13 C8 C9 119.4(6) . . ?
C8 C9 C4 118.6(6) . . ?
C10 C9 C4 122.5(6) . . ?
C10 C9 C8 118.9(6) . . ?
C9 C10 N2 119.2(6) . . ?
C9 C10 C11 122.4(6) . . ?
C11 C10 N2 118.3(5) . . ?
C10 C11 C12 118.6(6) . . ?
C10 C11 C14 124.1(6) . . ?
C14 C11 C12 117.3(6) . . ?
C13 C12 C11 118.4(6) . . ?
C13 C12 C17 123.2(6) . . ?
C17 C12 C11 118.4(6) . . ?
C8 C13 N3 118.7(6) . . ?
C8 C13 C12 122.3(6) . . ?
C12 C13 N3 119.1(6) . . ?
C11 C14 H14 118.9 . . ?
C15 C14 C11 122.1(7) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(7) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.7(7) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 H17 119.7 . . ?
C16 C17 C12 120.7(7) . . ?
C16 C17 H17 119.7 . . ?
N3 C18 H18 123.9 . . ?
N4 C18 N3 112.1(6) . . ?
N4 C18 H18 123.9 . . ?
N3 C19 H19 126.5 . . ?
C20 C19 N3 107.1(6) . . ?
C20 C19 H19 126.5 . . ?
N4 C20 H20 125.5 . . ?
C19 C20 N4 109.0(7) . . ?
C19 C20 H20 125.5 . . ?
N5 C30 N6 111.0(7) . . ?
N5 C30 H30 124.5 . . ?
N6 C30 H30 124.5 . . ?
N5 C31 H31 125.5 . . ?
C32 C31 N5 109.0(7) . . ?
C32 C31 H31 125.5 . . ?
N6 C32 H32 127.3 . . ?
C31 C32 N6 105.4(6) . . ?
C31 C32 H32 127.3 . . ?
C34 C33 H33 119.6 . . ?
C38 C33 H33 119.6 . . ?
C38 C33 C34 120.8(8) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 C33 122.2(8) . . ?
C35 C34 H34 118.9 . . ?
C34 C35 H35 120.6 . . ?
C34 C35 C36 118.8(7) . . ?
C36 C35 H35 120.6 . . ?
C35 C36 C37 119.5(6) . . ?
C40 C36 C35 123.1(6) . . ?
C40 C36 C37 117.4(6) . . ?
C38 C37 C36 117.8(7) . . ?
C39 C37 C36 118.7(6) . . ?
C39 C37 C38 123.5(7) . . ?
C33 C38 C37 120.8(8) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C37 C39 N6 119.5(6) . . ?
C37 C39 C42 124.1(6) . . ?
C42 C39 N6 116.4(7) . . ?
C36 C40 N7 118.0(6) . . ?
C41 C40 N7 118.9(6) . . ?
C41 C40 C36 123.1(6) . . ?
C40 C41 C42 119.0(6) . . ?
C40 C41 C46 122.5(6) . . ?
C42 C41 C46 118.5(7) . . ?
C39 C42 C41 117.6(7) . . ?
C39 C42 C43 124.1(7) . . ?
C43 C42 C41 118.3(7) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.5(8) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 119.1 . . ?
C43 C44 C45 121.8(9) . . ?
C45 C44 H44 119.1 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.6(8) . . ?
C46 C45 H45 120.2 . . ?
C41 C46 H46 119.4 . . ?
C45 C46 C41 121.1(7) . . ?
C45 C46 H46 119.4 . . ?
N7 C47 H47 126.7 . . ?
C49 C47 N7 106.6(5) . . ?
C49 C47 H47 126.7 . . ?
N7 C48 H48 125.2 . . ?
N8 C48 N7 109.7(6) . . ?
N8 C48 H48 125.2 . . ?
N8 C49 H49 125.6 . . ?
C47 C49 N8 108.8(6) . . ?
C47 C49 H49 125.6 . . ?
Cu6 W2 Cu5 103.6(7) . . ?
Cu6 W2 Cu8 166.4(6) . . ?
Cu7 W2 Cu5 171.5(8) . . ?
Cu7 W2 Cu6 82.2(7) . . ?
Cu7 W2 Cu8 98.3(7) . . ?
Cu8 W2 Cu5 74.6(7) . . ?
S5 W2 Cu5 56.8(9) . . ?
S5 W2 Cu6 55.0(8) . . ?
S5 W2 Cu7 124.5(9) . . ?
S5 W2 Cu8 115.6(9) . . ?
S5 W2 S7 109.8(13) . . ?
S5 W2 S8 109.4(10) . . ?
S6 W2 Cu5 133.5(9) . . ?
S6 W2 Cu6 55.0(8) . . ?
S6 W2 Cu7 55.0(9) . . ?
S6 W2 Cu8 135.8(8) . . ?
S6 W2 S5 108.6(10) . . ?
S6 W2 S7 109.5(12) . . ?
S6 W2 S8 108.5(10) . . ?
S7 W2 Cu5 117.0(11) . . ?
S7 W2 Cu6 114.8(9) . . ?
S7 W2 Cu7 54.6(10) . . ?
S7 W2 Cu8 56.6(8) . . ?
S7 W2 S8 110.9(10) . . ?
S8 W2 Cu5 53.9(9) . . ?
S8 W2 Cu6 134.3(8) . . ?
S8 W2 Cu7 126.0(9) . . ?
S8 W2 Cu8 55.7(8) . . ?
S5 Cu5 W2 50.9(9) . . ?
S8 Cu5 W2 54.9(10) . . ?
S8 Cu5 S5 104.6(15) . . ?
S5 Cu6 W2 51.6(9) . . ?
S6 Cu6 W2 51.5(8) . . ?
S6 Cu6 S5 101.9(12) . . ?
S6 Cu7 W2 53.2(8) . . ?
S7 Cu7 W2 53.5(9) . . ?
S7 Cu7 S6 106.7(13) . . ?
S7 Cu8 W2 51.2(8) . . ?
S7 Cu8 S8 104.5(13) . . ?
S8 Cu8 W2 54.5(9) . . ?
W2 S5 Cu5 72.3(11) . . ?
W2 S5 Cu6 73.4(11) . . ?
Cu6 S5 Cu5 130.1(18) . . ?
W2 S6 Cu6 73.5(10) . . ?
W2 S6 Cu7 71.9(10) . . ?
Cu7 S6 Cu6 100.1(13) . . ?
W2 S7 Cu7 71.9(11) . . ?
W2 S7 Cu8 72.2(9) . . ?
Cu7 S7 Cu8 121.4(15) . . ?
W2 S8 Cu8 69.8(10) . . ?
Cu5 S8 W2 71.2(11) . . ?
Cu5 S8 Cu8 88.8(12) . . ?
C27 N10 C28 115.6(13) . . ?
C29 N10 C27 121.9(13) . . ?
C29 N10 C28 122.3(14) . . ?
N10 C27 H27A 109.5 . . ?
N10 C27 H27B 109.5 . . ?
N10 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N10 C28 H28B 109.5 . . ?
N10 C28 H28A 109.5 . . ?
N10 C28 H28C 109.5 . . ?
H28B C28 H28A 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
O3 C29 N10 125.2(14) . . ?
O3 C29 H29 117.4 . . ?
N10 C29 H29 117.4 . . ?
C24 N9 C26 118.2(9) . . ?
C25 N9 C24 121.2(9) . . ?
C25 N9 C26 120.5(10) . . ?
N9 C24 H24A 109.5 . . ?
N9 C24 H24B 109.5 . . ?
N9 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 N9 125.7(10) . . ?
O1 C25 H25 117.2 . . ?
N9 C25 H25 117.2 . . ?
N9 C26 H26A 109.5 . . ?
N9 C26 H26B 109.5 . . ?
N9 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 N11 C21 115.9(8) . . ?
C23 N11 C21 122.3(9) . . ?
C23 N11 C22 121.7(9) . . ?
N11 C21 H21A 109.5 . . ?
N11 C21 H21B 109.5 . . ?
N11 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N11 C22 H22A 109.5 . . ?
N11 C22 H22B 109.5 . . ?
N11 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C23 N11 126.6(10) . . ?
O2 C23 H23 116.7 . . ?
N11 C23 H23 116.7 . . ?

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 N1 C1 C2 179.6(5) . . . . ?
Cu1 N1 C3 N2 179.9(4) . . . . ?
Cu2 N4 C18 N3 176.0(5) . . . . ?
Cu2 N4 C20 C19 -177.3(6) . . . . ?
Cu3 N5 C30 N6 -179.8(5) . . . . ?
Cu3 N5 C31 C32 178.7(7) . . . . ?
Cu4 N8 C48 N7 -178.6(4) . . . . ?
Cu4 N8 C49 C47 179.0(4) . . . . ?
N1 C1 C2 N2 0.9(8) . . . . ?
N2 C10 C11 C12 -176.2(5) . . . . ?
N2 C10 C11 C14 4.2(9) . . . . ?
N3 C19 C20 N4 1.4(10) . . . . ?
N5 C31 C32 N6 1.0(11) . . . . ?
N6 C39 C42 C41 -175.4(5) . . . . ?
N6 C39 C42 C43 3.6(10) . . . . ?
N7 C40 C41 C42 178.4(5) . . . . ?
N7 C40 C41 C46 -2.1(9) . . . . ?
N7 C47 C49 N8 -0.1(8) . . . . ?
C1 N1 C3 N2 0.3(8) . . . . ?
C2 N2 C3 N1 0.2(8) . . . . ?
C2 N2 C10 C9 -103.9(7) . . . . ?
C2 N2 C10 C11 73.8(8) . . . . ?
C3 N1 C1 C2 -0.7(8) . . . . ?
C3 N2 C2 C1 -0.7(7) . . . . ?
C3 N2 C10 C9 76.4(8) . . . . ?
C3 N2 C10 C11 -105.9(8) . . . . ?
C4 C5 C6 C7 0.3(12) . . . . ?
C4 C9 C10 N2 -2.7(9) . . . . ?
C4 C9 C10 C11 179.7(6) . . . . ?
C5 C4 C9 C8 1.3(9) . . . . ?
C5 C4 C9 C10 -179.2(6) . . . . ?
C5 C6 C7 C8 0.3(12) . . . . ?
C6 C7 C8 C9 0.0(11) . . . . ?
C6 C7 C8 C13 179.7(7) . . . . ?
C7 C8 C9 C4 -0.8(9) . . . . ?
C7 C8 C9 C10 179.7(6) . . . . ?
C7 C8 C13 N3 1.3(9) . . . . ?
C7 C8 C13 C12 -179.6(6) . . . . ?
C8 C9 C10 N2 176.8(5) . . . . ?
C8 C9 C10 C11 -0.8(9) . . . . ?
C9 C4 C5 C6 -1.1(11) . . . . ?
C9 C8 C13 N3 -179.0(5) . . . . ?
C9 C8 C13 C12 0.0(9) . . . . ?
C9 C10 C11 C12 1.5(9) . . . . ?
C9 C10 C11 C14 -178.1(6) . . . . ?
C10 N2 C2 C1 179.6(6) . . . . ?
C10 N2 C3 N1 180.0(6) . . . . ?
C10 C11 C12 C13 -1.3(9) . . . . ?
C10 C11 C12 C17 178.6(6) . . . . ?
C10 C11 C14 C15 -178.6(7) . . . . ?
C11 C12 C13 N3 179.7(5) . . . . ?
C11 C12 C13 C8 0.6(9) . . . . ?
C11 C12 C17 C16 0.4(10) . . . . ?
C11 C14 C15 C16 -0.4(11) . . . . ?
C12 C11 C14 C15 1.8(10) . . . . ?
C13 N3 C18 N4 -177.7(7) . . . . ?
C13 N3 C19 C20 177.6(7) . . . . ?
C13 C8 C9 C4 179.5(6) . . . . ?
C13 C8 C9 C10 0.0(9) . . . . ?
C13 C12 C17 C16 -179.7(6) . . . . ?
C14 C11 C12 C13 178.3(6) . . . . ?
C14 C11 C12 C17 -1.8(9) . . . . ?
C14 C15 C16 C17 -1.1(12) . . . . ?
C15 C16 C17 C12 1.1(11) . . . . ?
C17 C12 C13 N3 -0.3(9) . . . . ?
C17 C12 C13 C8 -179.4(6) . . . . ?
C18 N3 C13 C8 -102.2(8) . . . . ?
C18 N3 C13 C12 78.7(9) . . . . ?
C18 N3 C19 C20 -1.9(10) . . . . ?
C18 N4 C20 C19 -0.3(10) . . . . ?
C19 N3 C13 C8 78.4(9) . . . . ?
C19 N3 C13 C12 -100.7(9) . . . . ?
C19 N3 C18 N4 1.8(9) . . . . ?
C20 N4 C18 N3 -1.0(9) . . . . ?
C30 N5 C31 C32 0.2(11) . . . . ?
C30 N6 C32 C31 -1.8(11) . . . . ?
C30 N6 C39 C37 71.0(10) . . . . ?
C30 N6 C39 C42 -110.4(9) . . . . ?
C31 N5 C30 N6 -1.4(11) . . . . ?
C32 N6 C30 N5 2.1(11) . . . . ?
C32 N6 C39 C37 -109.2(9) . . . . ?
C32 N6 C39 C42 69.5(10) . . . . ?
C33 C34 C35 C36 1.7(11) . . . . ?
C34 C33 C38 C37 0.2(12) . . . . ?
C34 C35 C36 C37 0.8(10) . . . . ?
C34 C35 C36 C40 -177.7(7) . . . . ?
C35 C36 C37 C38 -2.6(9) . . . . ?
C35 C36 C37 C39 179.0(6) . . . . ?
C35 C36 C40 N7 2.9(9) . . . . ?
C35 C36 C40 C41 -179.0(6) . . . . ?
C36 C37 C38 C33 2.1(10) . . . . ?
C36 C37 C39 N6 178.2(5) . . . . ?
C36 C37 C39 C42 -0.4(9) . . . . ?
C36 C40 C41 C42 0.3(9) . . . . ?
C36 C40 C41 C46 179.8(6) . . . . ?
C37 C36 C40 N7 -175.7(5) . . . . ?
C37 C36 C40 C41 2.5(9) . . . . ?
C37 C39 C42 C41 3.2(10) . . . . ?
C37 C39 C42 C43 -177.8(7) . . . . ?
C38 C33 C34 C35 -2.2(12) . . . . ?
C38 C37 C39 N6 -0.1(9) . . . . ?
C38 C37 C39 C42 -178.7(6) . . . . ?
C39 N6 C30 N5 -178.1(8) . . . . ?
C39 N6 C32 C31 178.3(8) . . . . ?
C39 C37 C38 C33 -179.6(7) . . . . ?
C39 C42 C43 C44 -179.2(8) . . . . ?
C40 N7 C47 C49 174.5(6) . . . . ?
C40 N7 C48 N8 -174.8(6) . . . . ?
C40 C36 C37 C38 175.9(6) . . . . ?
C40 C36 C37 C39 -2.4(9) . . . . ?
C40 C41 C42 C39 -3.1(9) . . . . ?
C40 C41 C42 C43 177.9(6) . . . . ?
C40 C41 C46 C45 -177.7(7) . . . . ?
C41 C42 C43 C44 -0.2(12) . . . . ?
C42 C41 C46 C45 1.8(10) . . . . ?
C42 C43 C44 C45 1.9(14) . . . . ?
C43 C44 C45 C46 -1.8(14) . . . . ?
C44 C45 C46 C41 -0.1(12) . . . . ?
C46 C41 C42 C39 177.4(6) . . . . ?
C46 C41 C42 C43 -1.7(10) . . . . ?
C47 N7 C40 C36 76.2(8) . . . . ?
C47 N7 C40 C41 -102.1(8) . . . . ?
C47 N7 C48 N8 -0.9(8) . . . . ?
C48 N7 C40 C36 -111.1(8) . . . . ?
C48 N7 C40 C41 70.7(9) . . . . ?
C48 N7 C47 C49 0.6(8) . . . . ?
C48 N8 C49 C47 -0.4(8) . . . . ?
C49 N8 C48 N7 0.8(8) . . . . ?
C27 N10 C29 O3 1(2) . . . . ?
C28 N10 C29 O3 -173.1(14) . . . . ?
C24 N9 C25 O1 1.2(13) . . . . ?
C26 N9 C25 O1 -177.0(8) . . . . ?
C21 N11 C23 O2 -178.3(8) . . . . ?
C22 N11 C23 O2 -1.4(13) . . . . ?

_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 -0.211 0.000 668.8 164.1 ?
2 0.500 0.048 0.500 668.8 164.1 ?

_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_cu_20240322_zh_ngd_lzz_4_0m
_database_code_depnum_ccdc_archive 'CCDC 2355302'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong LU'
;Nanjing Tech University
China
;
_audit_update_record             
;
2024-08-23 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_audit_creation_date             2024-08-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H45 Cl5 Cu4 N6 S4 W, 2(C2 H6 O S)'
_chemical_formula_sum            'C31 H57 Cl5 Cu4 N6 O2 S6 W'
_chemical_formula_weight         1353.44
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
W W -5.4734 5.5774 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.3271(5)
_cell_length_b                   13.5211(6)
_cell_length_c                   33.2108(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5086.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    213.0
_cell_measurement_theta_max      72.61
_cell_measurement_theta_min      3.53
_shelx_estimated_absorpt_T_max   0.331
_shelx_estimated_absorpt_T_min   0.115
_exptl_absorpt_coefficient_mu    10.905
_exptl_absorpt_correction_T_max  0.3241
_exptl_absorpt_correction_T_min  0.1694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1461 before and 0.1035 after correction.
The Ratio of minimum to maximum transmission is 0.5227.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            32463
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.734
_diffrn_reflns_theta_min         3.529
_diffrn_ambient_temperature      213.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.755
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.936
_reflns_number_gt                9003
_reflns_number_total             9775
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.279
_refine_diff_density_min         -1.729
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.17(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         9775
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      1.059
_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)+(0.0224P)²+70.8387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1491
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.83(2)
 0.17(2)
2. 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
3. Rigid bond restraints
 N6, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N6, C28, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N6 \\sim C28 \\sim C29: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
5.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,
 H10B), C11(H11A,H11B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B),
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
  C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,
 H30B), C31(H31A,H31B)
5.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C17(H17)
5.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_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
W1 W 0.10600(6) 0.82689(5) 0.38699(2) 0.03086(16) Uani 1 1 d . . . . .
Cu1 Cu -0.0328(3) 0.9113(3) 0.44080(9) 0.0859(13) Uani 1 1 d . . . . .
Cu2 Cu -0.1086(2) 0.76939(17) 0.36008(8) 0.0478(6) Uani 1 1 d . . . . .
Cu3 Cu 0.2326(2) 0.70993(16) 0.33744(7) 0.0370(5) Uani 1 1 d . . . . .
Cu4 Cu 0.1112(2) 0.97855(15) 0.33339(7) 0.0363(5) Uani 1 1 d . . . . .
Cl1 Cl -0.2284(4) 0.7437(3) 0.30737(13) 0.0425(9) Uani 1 1 d . . . . .
Cl2 Cl -0.2083(4) 0.7598(3) 0.42820(13) 0.0473(10) Uani 1 1 d . . . . .
Cl3 Cl -0.1054(7) 1.0137(5) 0.48518(14) 0.0847(19) Uani 1 1 d . . . . .
Cl4 Cl 0.2711(4) 0.6405(3) 0.27698(12) 0.0441(9) Uani 1 1 d . . . . .
Cl5 Cl 0.1228(5) 1.1472(3) 0.33114(14) 0.0535(11) Uani 1 1 d . . . . .
S1 S 0.2650(3) 0.8761(3) 0.35133(12) 0.0330(8) Uani 1 1 d . . . . .
S2 S 0.0592(3) 0.6724(3) 0.36888(13) 0.0400(8) Uani 1 1 d . . . . .
S3 S -0.0462(3) 0.9301(3) 0.37178(12) 0.0339(8) Uani 1 1 d . . . . .
S4 S 0.1399(4) 0.8328(4) 0.45211(13) 0.0502(10) Uani 1 1 d . . . . .
N1 N 0.3802(11) 0.6371(8) 0.3732(4) 0.031(3) Uani 1 1 d . . . . .
N2 N 0.5524(10) 0.5574(8) 0.4115(4) 0.030(3) Uani 1 1 d . . . . .
N3 N 0.9300(11) 0.4485(9) 0.2296(4) 0.034(3) Uani 1 1 d . . . . .
N4 N 0.9636(11) 0.4182(8) 0.3056(4) 0.030(3) Uani 1 1 d . . . . .
N5 N 0.5326(11) -0.0040(9) 0.3371(5) 0.041(3) Uani 1 1 d . . . . .
N6 N 0.6594(10) 0.0987(9) 0.3852(5) 0.037(3) Uani 1 1 d . U . . .
C5 C 0.3940(15) 0.6829(11) 0.4132(4) 0.038(3) Uani 1 1 d . . . . .
H5A H 0.323933 0.668597 0.429506 0.045 Uiso 1 1 calc R U . . .
H5B H 0.399813 0.754793 0.410104 0.045 Uiso 1 1 calc R U . . .
C6 C 0.3582(14) 0.5323(11) 0.3788(6) 0.045(4) Uani 1 1 d . . . . .
H6A H 0.354033 0.499969 0.352470 0.054 Uiso 1 1 calc R U . . .
H6B H 0.281832 0.523443 0.392206 0.054 Uiso 1 1 calc R U . . .
C7 C 0.4568(14) 0.4816(11) 0.4046(5) 0.039(4) Uani 1 1 d . . . . .
H7A H 0.424330 0.459310 0.430429 0.047 Uiso 1 1 calc R U . . .
H7B H 0.488769 0.424164 0.390343 0.047 Uiso 1 1 calc R U . . .
C8 C 0.5061(13) 0.6439(10) 0.4355(5) 0.033(3) Uani 1 1 d . . . . .
H8A H 0.565973 0.696005 0.437136 0.040 Uiso 1 1 calc R U . . .
H8B H 0.485803 0.622856 0.462841 0.040 Uiso 1 1 calc R U . . .
C9 C 0.4937(14) 0.6494(12) 0.3510(5) 0.039(4) Uani 1 1 d . . . . .
H9A H 0.514079 0.719803 0.349859 0.047 Uiso 1 1 calc R U . . .
H9B H 0.483928 0.625721 0.323309 0.047 Uiso 1 1 calc R U . . .
C10 C 0.5932(13) 0.5932(11) 0.3709(4) 0.033(3) Uani 1 1 d . . . . .
H10A H 0.616073 0.536738 0.354091 0.040 Uiso 1 1 calc R U . . .
H10B H 0.662094 0.636377 0.374006 0.040 Uiso 1 1 calc R U . . .
C11 C 0.6540(13) 0.5142(12) 0.4359(5) 0.037(3) Uani 1 1 d . . . . .
H11A H 0.709362 0.567703 0.442180 0.044 Uiso 1 1 calc R U . . .
H11B H 0.622338 0.489585 0.461424 0.044 Uiso 1 1 calc R U . . .
C12 C 0.7220(15) 0.4313(11) 0.4159(4) 0.035(3) Uani 1 1 d . . . . .
C13 C 0.8212(11) 0.4568(10) 0.3920(5) 0.029(3) Uani 1 1 d . . . . .
H13 H 0.840638 0.523550 0.387687 0.034 Uiso 1 1 calc R U . . .
C14 C 0.8910(14) 0.3805(10) 0.3749(4) 0.031(3) Uani 1 1 d . . . . .
C15 C 0.8615(10) 0.2837(12) 0.3827(5) 0.034(3) Uani 1 1 d . . . . .
H15 H 0.909247 0.232879 0.372350 0.040 Uiso 1 1 calc R U . . .
C16 C 0.7602(13) 0.2581(11) 0.4063(5) 0.035(3) Uani 1 1 d . . . . .
C17 C 0.6954(11) 0.3314(11) 0.4218(4) 0.031(3) Uani 1 1 d . . . . .
H17 H 0.628843 0.315036 0.437332 0.038 Uiso 1 1 calc R U . . .
C18 C 0.9941(14) 0.4048(12) 0.3494(4) 0.036(3) Uani 1 1 d . . . . .
H18A H 1.052637 0.351805 0.351895 0.043 Uiso 1 1 calc R U . . .
H18B H 1.030342 0.465875 0.359448 0.043 Uiso 1 1 calc R U . . .
C19 C 0.9103(13) 0.3322(12) 0.2861(4) 0.036(3) Uani 1 1 d . . . . .
H19A H 0.829482 0.323332 0.296024 0.043 Uiso 1 1 calc R U . . .
H19B H 0.955500 0.272715 0.292925 0.043 Uiso 1 1 calc R U . . .
C20 C 0.9081(15) 0.3451(10) 0.2409(5) 0.041(4) Uani 1 1 d . . . . .
H20A H 0.968567 0.302813 0.228698 0.049 Uiso 1 1 calc R U . . .
H20B H 0.831059 0.324395 0.230481 0.049 Uiso 1 1 calc R U . . .
C21 C 1.0808(12) 0.4381(14) 0.2834(5) 0.043(4) Uani 1 1 d . . . . .
H21A H 1.128282 0.377567 0.282204 0.052 Uiso 1 1 calc R U . . .
H21B H 1.126277 0.488999 0.297555 0.052 Uiso 1 1 calc R U . . .
C22 C 1.0493(14) 0.4740(15) 0.2398(5) 0.049(5) Uani 1 1 d . . . . .
H22A H 1.059250 0.545834 0.238069 0.059 Uiso 1 1 calc R U . . .
H22B H 1.103344 0.443310 0.220393 0.059 Uiso 1 1 calc R U . . .
C23 C 0.8827(15) 0.5039(11) 0.2991(4) 0.038(3) Uani 1 1 d . . . . .
H23A H 0.921572 0.565467 0.307299 0.046 Uiso 1 1 calc R U . . .
H23B H 0.810914 0.495819 0.315252 0.046 Uiso 1 1 calc R U . . .
C24 C 0.8517(16) 0.5080(14) 0.2548(4) 0.045(4) Uani 1 1 d . . . . .
H24A H 0.770404 0.484682 0.251191 0.055 Uiso 1 1 calc R U . . .
H24B H 0.854995 0.576898 0.245702 0.055 Uiso 1 1 calc R U . . .
C25 C 0.7368(13) 0.1521(11) 0.4161(5) 0.036(3) Uani 1 1 d . . . . .
H25A H 0.698272 0.148565 0.442473 0.044 Uiso 1 1 calc R U . . .
H25B H 0.812465 0.117297 0.418179 0.044 Uiso 1 1 calc R U . . .
C26 C 0.7140(14) 0.1014(10) 0.3438(5) 0.036(3) Uani 1 1 d . . . . .
H26A H 0.795562 0.077252 0.344729 0.043 Uiso 1 1 calc R U . . .
H26B H 0.714160 0.169016 0.333217 0.043 Uiso 1 1 calc R U . . .
C27 C 0.6369(14) 0.0330(14) 0.3169(6) 0.052(5) Uani 1 1 d . . . . .
H27A H 0.612572 0.069796 0.292877 0.063 Uiso 1 1 calc R U . . .
H27B H 0.684781 -0.023282 0.308010 0.063 Uiso 1 1 calc R U . . .
C28 C 0.6480(12) -0.0064(9) 0.4007(5) 0.033(3) Uani 1 1 d . U . . .
H28A H 0.726319 -0.036671 0.403061 0.039 Uiso 1 1 calc R U . . .
H28B H 0.611195 -0.006155 0.427420 0.039 Uiso 1 1 calc R U . . .
C29 C 0.5728(16) -0.0650(12) 0.3716(6) 0.050(4) Uani 1 1 d . U . . .
H29A H 0.618595 -0.121260 0.361409 0.060 Uiso 1 1 calc R U . . .
H29B H 0.503850 -0.091240 0.385819 0.060 Uiso 1 1 calc R U . . .
C30 C 0.5384(13) 0.1412(11) 0.3825(5) 0.039(4) Uani 1 1 d . . . . .
H30A H 0.542346 0.210077 0.373424 0.047 Uiso 1 1 calc R U . . .
H30B H 0.500540 0.139880 0.409078 0.047 Uiso 1 1 calc R U . . .
C31 C 0.4662(17) 0.0786(13) 0.3523(6) 0.055(5) Uani 1 1 d . . . . .
H31A H 0.394615 0.054158 0.365527 0.066 Uiso 1 1 calc R U . . .
H31B H 0.441897 0.120539 0.329663 0.066 Uiso 1 1 calc R U . . .
S5 S 0.4653(7) -0.0135(5) 0.51001(18) 0.0784(17) Uani 1 1 d . . . . .
O1 O 0.4897(17) 0.0602(12) 0.4783(5) 0.087(6) Uani 1 1 d . . . . .
C3 C 0.460(3) -0.1273(19) 0.4861(8) 0.092(9) Uani 1 1 d . . . . .
H3A H 0.409538 -0.122596 0.462500 0.138 Uiso 1 1 calc R U . . .
H3B H 0.427622 -0.176347 0.504428 0.138 Uiso 1 1 calc R U . . .
H3C H 0.538586 -0.146754 0.478020 0.138 Uiso 1 1 calc R U . . .
C4 C 0.595(3) -0.033(2) 0.5373(10) 0.136(16) Uani 1 1 d . . . . .
H4A H 0.658148 -0.051007 0.519051 0.203 Uiso 1 1 calc R U . . .
H4B H 0.582774 -0.085281 0.556724 0.203 Uiso 1 1 calc R U . . .
H4C H 0.616231 0.027701 0.551356 0.203 Uiso 1 1 calc R U . . .
S6 S 0.4786(5) -0.1945(4) 0.21152(18) 0.0678(14) Uani 1 1 d . . . . .
O2 O 0.4028(16) -0.1333(12) 0.1843(5) 0.082(5) Uani 1 1 d . . . . .
C1 C 0.627(2) -0.164(2) 0.2036(8) 0.102(10) Uani 1 1 d . . . . .
H1A H 0.641891 -0.160083 0.174872 0.152 Uiso 1 1 calc R U . . .
H1B H 0.676534 -0.214900 0.215334 0.152 Uiso 1 1 calc R U . . .
H1C H 0.643714 -0.101036 0.216062 0.152 Uiso 1 1 calc R U . . .
C2 C 0.470(2) -0.148(2) 0.2613(7) 0.084(8) Uani 1 1 d . . . . .
H2A H 0.467720 -0.076192 0.260563 0.126 Uiso 1 1 calc R U . . .
H2B H 0.538813 -0.169255 0.276418 0.126 Uiso 1 1 calc R U . . .
H2C H 0.399182 -0.172663 0.274194 0.126 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
W1 Cu1 2.639(3) . ?
W1 Cu2 2.704(3) . ?
W1 Cu3 2.695(2) . ?
W1 Cu4 2.716(2) . ?
W1 S1 2.256(4) . ?
W1 S2 2.237(4) . ?
W1 S3 2.275(4) . ?
W1 S4 2.198(4) . ?
Cu1 Cl3 2.183(6) . ?
Cu1 S3 2.311(5) . ?
Cu1 S4 2.257(5) . ?
Cu2 Cl1 2.242(5) . ?
Cu2 Cl2 2.532(5) . ?
Cu2 S2 2.328(5) . ?
Cu2 S3 2.318(4) . ?
Cu3 Cl4 2.259(5) . ?
Cu3 S1 2.323(4) . ?
Cu3 S2 2.281(4) . ?
Cu3 N1 2.275(12) . ?
Cu4 Cl5 2.285(4) . ?
Cu4 S1 2.305(4) . ?
Cu4 S3 2.287(4) . ?
Cu4 N3 2.181(12) 3_655 ?
N1 C5 1.473(18) . ?
N1 C6 1.451(18) . ?
N1 C9 1.49(2) . ?
N2 C7 1.509(18) . ?
N2 C8 1.508(17) . ?
N2 C10 1.506(18) . ?
N2 C11 1.523(18) . ?
N3 C20 1.469(18) . ?
N3 C22 1.434(19) . ?
N3 C24 1.46(2) . ?
N4 C18 1.507(18) . ?
N4 C19 1.462(17) . ?
N4 C21 1.542(18) . ?
N4 C23 1.494(18) . ?
N5 C27 1.45(2) . ?
N5 C29 1.48(2) . ?
N5 C31 1.44(2) . ?
N6 C25 1.53(2) . ?
N6 C26 1.51(2) . ?
N6 C28 1.517(17) . ?
N6 C30 1.489(17) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C8 1.56(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 C7 1.56(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 C10 1.51(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 C12 1.51(2) . ?
C12 C13 1.42(2) . ?
C12 C17 1.40(2) . ?
C13 H13 0.9400 . ?
C13 C14 1.419(18) . ?
C14 C15 1.38(2) . ?
C14 C18 1.48(2) . ?
C15 H15 0.9400 . ?
C15 C16 1.43(2) . ?
C16 C17 1.34(2) . ?
C16 C25 1.49(2) . ?
C17 H17 0.9400 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 C20 1.51(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 C22 1.57(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 C24 1.51(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 C27 1.55(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 C29 1.51(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 C31 1.55(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
S5 O1 1.476(16) . ?
S5 C3 1.73(2) . ?
S5 C4 1.75(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
S6 O2 1.495(15) . ?
S6 C1 1.75(2) . ?
S6 C2 1.77(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 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
Cu1 W1 Cu2 79.20(11) . . ?
Cu1 W1 Cu3 169.68(11) . . ?
Cu1 W1 Cu4 97.49(10) . . ?
Cu2 W1 Cu4 91.14(8) . . ?
Cu3 W1 Cu2 96.18(8) . . ?
Cu3 W1 Cu4 91.80(7) . . ?
S1 W1 Cu1 134.71(14) . . ?
S1 W1 Cu2 128.99(12) . . ?
S1 W1 Cu3 55.10(10) . . ?
S1 W1 Cu4 54.28(11) . . ?
S1 W1 S3 107.92(14) . . ?
S2 W1 Cu1 116.39(15) . . ?
S2 W1 Cu2 55.23(11) . . ?
S2 W1 Cu3 54.13(11) . . ?
S2 W1 Cu4 122.26(12) . . ?
S2 W1 S1 108.86(14) . . ?
S2 W1 S3 109.48(14) . . ?
S3 W1 Cu1 55.52(12) . . ?
S3 W1 Cu2 54.67(11) . . ?
S3 W1 Cu3 128.86(11) . . ?
S3 W1 Cu4 53.67(11) . . ?
S4 W1 Cu1 54.70(13) . . ?
S4 W1 Cu2 119.53(14) . . ?
S4 W1 Cu3 121.95(13) . . ?
S4 W1 Cu4 127.85(15) . . ?
S4 W1 S1 111.47(16) . . ?
S4 W1 S2 109.88(18) . . ?
S4 W1 S3 109.18(15) . . ?
Cl3 Cu1 W1 162.9(3) . . ?
Cl3 Cu1 S3 125.1(2) . . ?
Cl3 Cu1 S4 120.8(2) . . ?
S3 Cu1 W1 54.21(11) . . ?
S4 Cu1 W1 52.65(13) . . ?
S4 Cu1 S3 105.89(19) . . ?
Cl1 Cu2 W1 147.85(16) . . ?
Cl1 Cu2 Cl2 114.84(19) . . ?
Cl1 Cu2 S2 120.33(18) . . ?
Cl1 Cu2 S3 117.45(17) . . ?
Cl2 Cu2 W1 96.90(13) . . ?
S2 Cu2 W1 52.14(11) . . ?
S2 Cu2 Cl2 102.90(17) . . ?
S3 Cu2 W1 53.18(10) . . ?
S3 Cu2 Cl2 91.95(16) . . ?
S3 Cu2 S2 104.93(17) . . ?
Cl4 Cu3 W1 152.78(15) . . ?
Cl4 Cu3 S1 123.23(18) . . ?
Cl4 Cu3 S2 118.74(18) . . ?
Cl4 Cu3 N1 98.2(3) . . ?
S1 Cu3 W1 52.80(10) . . ?
S2 Cu3 W1 52.62(11) . . ?
S2 Cu3 S1 105.08(16) . . ?
N1 Cu3 W1 109.0(3) . . ?
N1 Cu3 S1 101.4(3) . . ?
N1 Cu3 S2 107.3(3) . . ?
Cl5 Cu4 W1 140.89(15) . . ?
Cl5 Cu4 S1 124.36(19) . . ?
Cl5 Cu4 S3 110.43(18) . . ?
S1 Cu4 W1 52.63(10) . . ?
S3 Cu4 W1 53.24(10) . . ?
S3 Cu4 S1 105.84(15) . . ?
N3 Cu4 W1 118.9(3) 3_655 . ?
N3 Cu4 Cl5 99.6(3) 3_655 . ?
N3 Cu4 S1 107.3(4) 3_655 . ?
N3 Cu4 S3 108.3(4) 3_655 . ?
W1 S1 Cu3 72.10(12) . . ?
W1 S1 Cu4 73.09(12) . . ?
Cu4 S1 Cu3 114.22(16) . . ?
W1 S2 Cu2 72.63(13) . . ?
W1 S2 Cu3 73.25(13) . . ?
Cu3 S2 Cu2 121.4(2) . . ?
W1 S3 Cu1 70.27(13) . . ?
W1 S3 Cu2 72.14(13) . . ?
W1 S3 Cu4 73.09(12) . . ?
Cu1 S3 Cu2 94.76(19) . . ?
Cu4 S3 Cu1 122.2(2) . . ?
Cu4 S3 Cu2 114.38(18) . . ?
W1 S4 Cu1 72.65(14) . . ?
C5 N1 Cu3 111.5(8) . . ?
C5 N1 C9 107.9(12) . . ?
C6 N1 Cu3 111.3(9) . . ?
C6 N1 C5 108.2(12) . . ?
C6 N1 C9 108.7(12) . . ?
C9 N1 Cu3 109.1(9) . . ?
C7 N2 C8 110.9(11) . . ?
C7 N2 C11 111.3(11) . . ?
C8 N2 C11 106.3(12) . . ?
C10 N2 C7 107.6(12) . . ?
C10 N2 C8 109.3(11) . . ?
C10 N2 C11 111.6(11) . . ?
C20 N3 Cu4 112.7(9) . 3_645 ?
C22 N3 Cu4 112.5(10) . 3_645 ?
C22 N3 C20 109.1(13) . . ?
C22 N3 C24 107.8(13) . . ?
C24 N3 Cu4 108.5(9) . 3_645 ?
C24 N3 C20 106.0(13) . . ?
C18 N4 C21 106.6(11) . . ?
C19 N4 C18 115.3(11) . . ?
C19 N4 C21 106.4(12) . . ?
C19 N4 C23 107.5(12) . . ?
C23 N4 C18 111.9(11) . . ?
C23 N4 C21 108.9(12) . . ?
C27 N5 C29 107.4(14) . . ?
C31 N5 C27 108.7(13) . . ?
C31 N5 C29 108.9(14) . . ?
C26 N6 C25 111.4(11) . . ?
C26 N6 C28 111.6(11) . . ?
C28 N6 C25 105.2(12) . . ?
C30 N6 C25 112.6(12) . . ?
C30 N6 C26 108.4(13) . . ?
C30 N6 C28 107.7(11) . . ?
N1 C5 H5A 109.3 . . ?
N1 C5 H5B 109.3 . . ?
N1 C5 C8 111.8(12) . . ?
H5A C5 H5B 107.9 . . ?
C8 C5 H5A 109.3 . . ?
C8 C5 H5B 109.3 . . ?
N1 C6 H6A 109.2 . . ?
N1 C6 H6B 109.2 . . ?
N1 C6 C7 112.1(12) . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
N2 C7 C6 107.3(11) . . ?
N2 C7 H7A 110.2 . . ?
N2 C7 H7B 110.2 . . ?
C6 C7 H7A 110.2 . . ?
C6 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
N2 C8 C5 107.2(12) . . ?
N2 C8 H8A 110.3 . . ?
N2 C8 H8B 110.3 . . ?
C5 C8 H8A 110.3 . . ?
C5 C8 H8B 110.3 . . ?
H8A C8 H8B 108.5 . . ?
N1 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
N1 C9 C10 111.8(12) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
N2 C10 C9 108.9(11) . . ?
N2 C10 H10A 109.9 . . ?
N2 C10 H10B 109.9 . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N2 C11 H11A 108.3 . . ?
N2 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C12 C11 N2 115.8(13) . . ?
C12 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
C13 C12 C11 117.9(13) . . ?
C17 C12 C11 122.9(14) . . ?
C17 C12 C13 119.0(14) . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.3(13) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C18 120.5(13) . . ?
C15 C14 C13 118.7(13) . . ?
C15 C14 C18 120.8(12) . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.9(13) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C25 119.6(14) . . ?
C17 C16 C15 118.2(14) . . ?
C17 C16 C25 122.0(14) . . ?
C12 C17 H17 118.5 . . ?
C16 C17 C12 122.9(14) . . ?
C16 C17 H17 118.5 . . ?
N4 C18 H18A 108.9 . . ?
N4 C18 H18B 108.9 . . ?
C14 C18 N4 113.4(12) . . ?
C14 C18 H18A 108.9 . . ?
C14 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
N4 C19 C20 110.8(12) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
N3 C20 C19 111.2(12) . . ?
N3 C20 H20A 109.4 . . ?
N3 C20 H20B 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
N4 C21 H21A 110.2 . . ?
N4 C21 H21B 110.2 . . ?
N4 C21 C22 107.4(11) . . ?
H21A C21 H21B 108.5 . . ?
C22 C21 H21A 110.2 . . ?
C22 C21 H21B 110.2 . . ?
N3 C22 C21 110.9(13) . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
N4 C23 H23A 110.1 . . ?
N4 C23 H23B 110.1 . . ?
N4 C23 C24 108.1(12) . . ?
H23A C23 H23B 108.4 . . ?
C24 C23 H23A 110.1 . . ?
C24 C23 H23B 110.1 . . ?
N3 C24 C23 113.3(13) . . ?
N3 C24 H24A 108.9 . . ?
N3 C24 H24B 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
N6 C25 H25A 108.7 . . ?
N6 C25 H25B 108.7 . . ?
C16 C25 N6 114.1(12) . . ?
C16 C25 H25A 108.7 . . ?
C16 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
N6 C26 H26A 110.5 . . ?
N6 C26 H26B 110.5 . . ?
N6 C26 C27 106.2(12) . . ?
H26A C26 H26B 108.7 . . ?
C27 C26 H26A 110.5 . . ?
C27 C26 H26B 110.5 . . ?
N5 C27 C26 113.4(15) . . ?
N5 C27 H27A 108.9 . . ?
N5 C27 H27B 108.9 . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
N6 C28 H28A 110.0 . . ?
N6 C28 H28B 110.0 . . ?
H28A C28 H28B 108.3 . . ?
C29 C28 N6 108.7(13) . . ?
C29 C28 H28A 110.0 . . ?
C29 C28 H28B 110.0 . . ?
N5 C29 C28 112.0(13) . . ?
N5 C29 H29A 109.2 . . ?
N5 C29 H29B 109.2 . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
N6 C30 H30A 110.1 . . ?
N6 C30 H30B 110.1 . . ?
N6 C30 C31 108.2(13) . . ?
H30A C30 H30B 108.4 . . ?
C31 C30 H30A 110.1 . . ?
C31 C30 H30B 110.1 . . ?
N5 C31 C30 112.1(14) . . ?
N5 C31 H31A 109.2 . . ?
N5 C31 H31B 109.2 . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
O1 S5 C3 106.2(12) . . ?
O1 S5 C4 108.2(14) . . ?
C3 S5 C4 97.9(17) . . ?
S5 C3 H3A 109.5 . . ?
S5 C3 H3B 109.5 . . ?
S5 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S5 C4 H4A 109.5 . . ?
S5 C4 H4B 109.5 . . ?
S5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 S6 C1 109.3(12) . . ?
O2 S6 C2 109.6(12) . . ?
C1 S6 C2 96.3(13) . . ?
S6 C1 H1A 109.5 . . ?
S6 C1 H1B 109.5 . . ?
S6 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S6 C2 H2A 109.5 . . ?
S6 C2 H2B 109.5 . . ?
S6 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 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
Cu3 N1 C5 C8 -171.8(10) . . . . ?
Cu3 N1 C6 C7 -178.1(11) . . . . ?
Cu3 N1 C9 C10 -173.8(10) . . . . ?
Cu4 N3 C20 C19 -166.9(10) 3_645 . . . ?
Cu4 N3 C22 C21 -172.2(11) 3_645 . . . ?
Cu4 N3 C24 C23 -172.3(12) 3_645 . . . ?
N1 C5 C8 N2 -10.0(17) . . . . ?
N1 C6 C7 N2 -7(2) . . . . ?
N1 C9 C10 N2 -10.6(17) . . . . ?
N2 C11 C12 C13 90.4(17) . . . . ?
N2 C11 C12 C17 -93.4(17) . . . . ?
N4 C19 C20 N3 -15.1(19) . . . . ?
N4 C21 C22 N3 -18(2) . . . . ?
N4 C23 C24 N3 -16(2) . . . . ?
N6 C26 C27 N5 6(2) . . . . ?
N6 C28 C29 N5 -0.2(18) . . . . ?
N6 C30 C31 N5 3(2) . . . . ?
C5 N1 C6 C7 -55.2(18) . . . . ?
C5 N1 C9 C10 64.9(15) . . . . ?
C6 N1 C5 C8 65.4(16) . . . . ?
C6 N1 C9 C10 -52.3(17) . . . . ?
C7 N2 C8 C5 -53.5(15) . . . . ?
C7 N2 C10 C9 66.6(15) . . . . ?
C7 N2 C11 C12 64.5(17) . . . . ?
C8 N2 C7 C6 63.0(17) . . . . ?
C8 N2 C10 C9 -53.9(15) . . . . ?
C8 N2 C11 C12 -174.8(13) . . . . ?
C9 N1 C5 C8 -52.1(15) . . . . ?
C9 N1 C6 C7 61.7(18) . . . . ?
C10 N2 C7 C6 -56.5(16) . . . . ?
C10 N2 C8 C5 65.0(14) . . . . ?
C10 N2 C11 C12 -55.7(16) . . . . ?
C11 N2 C7 C6 -179.0(13) . . . . ?
C11 N2 C8 C5 -174.5(12) . . . . ?
C11 N2 C10 C9 -171.1(12) . . . . ?
C11 C12 C13 C14 176.3(13) . . . . ?
C11 C12 C17 C16 -175.4(14) . . . . ?
C12 C13 C14 C15 -2(2) . . . . ?
C12 C13 C14 C18 179.2(13) . . . . ?
C13 C12 C17 C16 1(2) . . . . ?
C13 C14 C15 C16 3(2) . . . . ?
C13 C14 C18 N4 -88.0(17) . . . . ?
C14 C15 C16 C17 -2(2) . . . . ?
C14 C15 C16 C25 -176.1(14) . . . . ?
C15 C14 C18 N4 92.8(17) . . . . ?
C15 C16 C17 C12 0(2) . . . . ?
C15 C16 C25 N6 -90.4(16) . . . . ?
C17 C12 C13 C14 0(2) . . . . ?
C17 C16 C25 N6 95.7(17) . . . . ?
C18 N4 C19 C20 -167.5(13) . . . . ?
C18 N4 C21 C22 -168.4(13) . . . . ?
C18 N4 C23 C24 -176.9(13) . . . . ?
C18 C14 C15 C16 -178.2(13) . . . . ?
C19 N4 C18 C14 -59.6(17) . . . . ?
C19 N4 C21 C22 68.1(16) . . . . ?
C19 N4 C23 C24 -49.3(17) . . . . ?
C20 N3 C22 C21 -46.4(18) . . . . ?
C20 N3 C24 C23 66.5(18) . . . . ?
C21 N4 C18 C14 -177.4(12) . . . . ?
C21 N4 C19 C20 -49.6(16) . . . . ?
C21 N4 C23 C24 65.6(17) . . . . ?
C22 N3 C20 C19 67.4(17) . . . . ?
C22 N3 C24 C23 -50.2(19) . . . . ?
C23 N4 C18 C14 63.6(16) . . . . ?
C23 N4 C19 C20 67.0(16) . . . . ?
C23 N4 C21 C22 -47.5(17) . . . . ?
C24 N3 C20 C19 -48.5(17) . . . . ?
C24 N3 C22 C21 68.3(18) . . . . ?
C25 N6 C26 C27 172.3(13) . . . . ?
C25 N6 C28 C29 -179.6(12) . . . . ?
C25 N6 C30 C31 -177.1(13) . . . . ?
C25 C16 C17 C12 174.2(14) . . . . ?
C26 N6 C25 C16 58.5(16) . . . . ?
C26 N6 C28 C29 -58.7(15) . . . . ?
C26 N6 C30 C31 59.3(16) . . . . ?
C27 N5 C29 C28 59.0(17) . . . . ?
C27 N5 C31 C30 -60(2) . . . . ?
C28 N6 C25 C16 179.6(13) . . . . ?
C28 N6 C26 C27 55.1(16) . . . . ?
C28 N6 C30 C31 -61.6(18) . . . . ?
C29 N5 C27 C26 -62.5(18) . . . . ?
C29 N5 C31 C30 56.8(19) . . . . ?
C30 N6 C25 C16 -63.5(17) . . . . ?
C30 N6 C26 C27 -63.3(15) . . . . ?
C30 N6 C28 C29 60.1(17) . . . . ?
C31 N5 C27 C26 55(2) . . . . ?
C31 N5 C29 C28 -58.6(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 -0.423 0.250 0.500 306.5 100.5 ?
2 -0.092 0.395 0.754 20.5 2.8 ?
3 -0.875 0.750 0.000 306.5 107.2 ?
4 0.092 0.895 0.746 20.5 2.7 ?
5 0.408 0.105 0.246 20.5 2.9 ?
6 0.592 0.605 0.254 20.5 2.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.83(2)
2 0.17(2)

####################################################################### 
# 
# 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_cu_20240308_zm_ngd_lzz_28_0m
_database_code_depnum_ccdc_archive 'CCDC 2355303'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong LU'
;Nanjing Tech University
China
;
_audit_update_record             
;
2024-08-23 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_audit_creation_date             2024-08-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H90 Cu10 I12 Mo2 N12 S8, 6[C3H7NO]'
_chemical_formula_sum            'C72 H132 Cu10 I12 Mo2 N18 O6 S8'
_chemical_formula_weight         3952.51
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 '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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   11.8390(7)
_cell_length_b                   13.8931(8)
_cell_length_c                   21.9722(14)
_cell_angle_alpha                82.885(4)
_cell_angle_beta                 77.181(4)
_cell_angle_gamma                89.955(3)
_cell_volume                     3495.5(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    223.00
_cell_measurement_theta_max      72.31
_cell_measurement_theta_min      3.21
_shelx_estimated_absorpt_T_max   0.151
_shelx_estimated_absorpt_T_min   0.116
_exptl_absorpt_coefficient_mu    25.277
_exptl_absorpt_correction_T_max  0.1143
_exptl_absorpt_correction_T_min  0.0115
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1580 before and 0.1012 after correction.
The Ratio of minimum to maximum transmission is 0.1006.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23472
_diffrn_reflns_point_group_measured_fraction_full 0.860
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.418
_diffrn_reflns_theta_min         2.079
_diffrn_ambient_temperature      223.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.708
_reflns_Friedel_fraction_full    0.734
_reflns_Friedel_fraction_max     0.691
_reflns_number_gt                16404
_reflns_number_total             23472
_reflns_special_details          
;
 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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.085
_refine_diff_density_min         -1.540
_refine_diff_density_rms         0.230
_refine_ls_abs_structure_details 
;
 Flack x determined using 4747 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.287(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         23472
_refine_ls_number_restraints     1218
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0902
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1844P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2435
_refine_ls_wR_factor_ref         0.2661
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.872(6)
 0.128(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 C56-C55
 1.5 with sigma of 0.02
 C40-C39
 1.41 with sigma of 0.02
 C47-C46
 1.5 with sigma of 0.02
 C31-C30
 1.5 with sigma of 0.02
 C29-C28
 1.5 with sigma of 0.02
 C18-C17
 1.5 with sigma of 0.02
 C60-C59
 1.5 with sigma of 0.02
 C4-C3
 1.5 with sigma of 0.02
 C25-C24
 1.5 with sigma of 0.02
 H23B-H25A
 2.1 with sigma of 0.02
 C25-C23
 2.2 with sigma of 0.02
 C20-C16
 2.2 with sigma of 0.02
 C15-C16
 1.5 with sigma of 0.02
 H16B-H20A
 2.1 with sigma of 0.02
 N11-C55 \\sim N11-C57 \\sim N11-C59 \\sim N12-C56 \\sim N12-C58 \\sim N12-C60
 with sigma of 0.02
 N7-C30 \\sim N7-C28 \\sim N7-C32 \\sim N8-C29 \\sim N8-C33 \\sim N8-C31
 with sigma of 0.02
 N6-C25 \\sim N6-C23 \\sim N6-C27
 with sigma of 0.02
 N4-C18 \\sim N4-C20 \\sim N4-C16
 with sigma of 0.02
 C20-C19 \\sim C16-C15 \\sim C18-C17
 with sigma of 0.02
4. Restrained planarity
 C12, C11, C10, C9, C8, C13, C7
 with sigma of 0.1
 C38, C39, C40, C35, C36, C37, C34, C54, C41
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C35 \\sim C23 \\sim C30 \\sim C21 \\sim C22 \\sim C34 \\sim C44 \\sim C38 \\sim
C36 \\sim C33 \\sim C29 \\sim C43 \\sim C46 \\sim C5 \\sim C26 \\sim C6 \\sim
C45 \\sim C3 \\sim C7 \\sim C37 \\sim C14 \\sim C32 \\sim C2 \\sim C42 \\sim
C27 \\sim C54 \\sim C41 \\sim C18 \\sim C24 \\sim C25 \\sim C9 \\sim C8 \\sim
C13 \\sim C12 \\sim C11 \\sim C10 \\sim C17 \\sim C57 \\sim C47 \\sim C15 \\sim
C59 \\sim C4 \\sim C1 \\sim C19 \\sim C58 \\sim C31 \\sim C28 \\sim C55 \\sim
C60 \\sim C56 \\sim C16 \\sim C20 \\sim C40 \\sim C39: within 3.8A with sigma
of 0.03 and sigma for terminal atoms of 0.06 within 3.8A
Uanis(N4) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(N8) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
6.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C30(H30A,H30B), C21(H21A,H21B), C22(H22A,H22B), C34(H34A,
 H34B), C44(H44A,H44B), C33(H33A,H33B), C29(H29A,H29B), C43(H43A,H43B),
 C46(H46A,H46B), C5(H5A,H5B), C26(H26A,H26B), C6(H6A,H6B), C45(H45A,H45B),
 C3(H3A,H3B), C7(H7A,H7B), C14(H14A,H14B), C32(H32A,H32B), C2(H2A,H2B),
 C42(H42A,H42B), C27(H27A,H27B), C54(H54A,H54B), C41(H41A,H41B), C18(H18A,H18B),
  C24(H24A,H24B), C25(H25A,H25B), C17(H17A,H17B), C57(H57A,H57B), C47(H47A,
 H47B), C15(H15A,H15B), C59(H59A,H59B), C4(H4A,H4B), C1(H1A,H1B), C19(H19A,
 H19B), C58(H58A,H58B), C31(H31A,H31B), C28(H28A,H28B), C55(H55A,H55B),
 C60(H60A,H60B), C56(H56A,H56B), C16(H16A,H16B), C20(H20A,H20B)
6.b Aromatic/amide H refined with riding coordinates:
 C38(H38), C36(H36), C9(H9), C13(H13), C11(H11), C40(H40)
6.c Fitted hexagon refined as free rotating group:
 C9(C8,C13,C12,C11,C10)
;
_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
I3 I 0.28037(16) 0.80010(14) 0.53121(10) 0.0813(5) Uani 1 1 d . . . . .
I7 I -0.25256(16) 0.67094(14) 0.59281(9) 0.0804(4) Uani 1 1 d . . . . .
I13 I 1.24101(16) 0.20541(14) 0.41630(10) 0.0796(4) Uani 1 1 d . . . . .
I9 I 0.70900(17) 0.31057(14) 0.47720(9) 0.0792(4) Uani 1 1 d . . . . .
I6 I -0.27809(18) 0.64377(15) 0.80225(10) 0.0867(5) Uani 1 1 d . . . . .
I12 I 1.26731(17) 0.26032(15) 0.20770(10) 0.0860(5) Uani 1 1 d . . . . .
I14 I 0.9034(2) 0.81104(13) 0.36798(12) 0.0937(6) Uani 1 1 d . . . . .
Mo8 Mo 0.94267(17) 0.15597(14) 0.29417(10) 0.0648(4) Uani 1 1 d . . . . .
I5 I 0.0866(2) 0.25725(13) 0.63929(12) 0.0932(6) Uani 1 1 d . . . . .
Mo1 Mo 0.04756(17) 0.57373(14) 0.71218(10) 0.0647(4) Uani 1 1 d . . . . .
I11 I 1.2005(3) -0.0017(2) 0.11992(12) 0.1100(7) Uani 1 1 d . . . . .
I4 I -0.2086(2) 0.34614(17) 0.88765(11) 0.0996(6) Uani 1 1 d . . . . .
I2 I -0.0146(3) 0.8490(2) 0.84392(15) 0.1214(9) Uani 1 1 d . . . . .
I10 I 1.0006(3) 0.47904(19) 0.16246(19) 0.1314(11) Uani 1 1 d . . . . .
Cu8 Cu 0.9149(4) 0.9909(3) 0.3747(2) 0.0779(10) Uani 1 1 d . . . . .
Cu5 Cu 0.7861(4) 0.2539(3) 0.3674(2) 0.0779(10) Uani 1 1 d . . . . .
Cu10 Cu 0.2050(3) 0.7026(3) 0.63623(19) 0.0711(8) Uani 1 1 d . . . . .
Cu3 Cu 0.0767(4) 0.4425(3) 0.6287(2) 0.0776(9) Uani 1 1 d . . . . .
Cu7 Cu 1.1388(4) 0.2060(3) 0.3256(2) 0.0835(10) Uani 1 1 d . . . . .
Cu1 Cu -0.1502(4) 0.6360(3) 0.6779(3) 0.0861(11) Uani 1 1 d . . . . .
Cu4 Cu -0.1068(5) 0.4687(4) 0.7991(2) 0.0899(13) Uani 1 1 d . . . . .
Cu6 Cu 1.0173(5) 0.3170(3) 0.2149(2) 0.0897(12) Uani 1 1 d . . . . .
Cu9 Cu 1.0994(5) 0.0852(4) 0.2045(2) 0.0930(12) Uani 1 1 d . . . . .
Cu2 Cu -0.0293(6) 0.7053(4) 0.7885(2) 0.0974(14) Uani 1 1 d . . . . .
S5 S 0.2188(6) 0.5348(5) 0.6538(4) 0.0736(14) Uani 1 1 d . . . . .
S7 S 0.7715(5) 0.0948(5) 0.3506(4) 0.0730(14) Uani 1 1 d . . . . .
S6 S 0.9761(5) 0.3009(4) 0.3239(3) 0.0711(14) Uani 1 1 d . . . . .
S4 S -0.0953(6) 0.4789(5) 0.6939(3) 0.0723(14) Uani 1 1 d . . . . .
S3 S 0.0456(6) 0.5541(6) 0.8125(3) 0.0787(16) Uani 1 1 d . . . . .
S8 S 1.0844(6) 0.0528(5) 0.3108(3) 0.0714(14) Uani 1 1 d . . . . .
S10 S 0.9492(6) 0.1783(5) 0.1895(3) 0.0750(15) Uani 1 1 d . . . . .
S1 S 0.0122(6) 0.7314(5) 0.6801(3) 0.0716(14) Uani 1 1 d . . . . .
N7 N 0.0702(17) 0.4915(14) 0.5283(10) 0.076(6) Uani 1 1 d D . . . .
C35 C 0.192(2) 0.6005(17) 0.3043(10) 0.063(4) Uani 1 1 d . U . . .
C23 C 0.835(3) 0.9355(15) 0.5069(15) 0.080(6) Uani 1 1 d D U . . .
H23A H 0.844945 0.873776 0.489327 0.096 Uiso 1 1 calc R U . . .
H23B H 0.760413 0.962037 0.502122 0.096 Uiso 1 1 calc DR U . . .
N3 N 0.584(2) 1.2959(15) 0.7315(13) 0.083(7) Uani 1 1 d . . . . .
N5 N 0.916(3) 1.003(3) 0.5931(12) 0.098(9) Uani 1 1 d . . . . .
C30 C -0.043(2) 0.460(2) 0.5179(12) 0.075(5) Uani 1 1 d D U . . .
H30A H -0.107131 0.486418 0.547001 0.090 Uiso 1 1 calc R U . . .
H30B H -0.050974 0.389495 0.523185 0.090 Uiso 1 1 calc R U . . .
C21 C 0.925(3) 0.9980(19) 0.6574(15) 0.076(5) Uani 1 1 d . U . . .
H21A H 0.980012 1.047919 0.661858 0.091 Uiso 1 1 calc R U . . .
H21B H 0.952402 0.934289 0.671352 0.091 Uiso 1 1 calc R U . . .
N11 N 0.4123(19) 0.8941(13) 0.2697(10) 0.078(6) Uani 1 1 d D . . . .
N1 N 0.3164(19) 0.7618(17) 0.6923(8) 0.068(5) Uani 1 1 d . . . . .
C22 C 0.843(3) 0.9210(18) 0.5796(15) 0.075(5) Uani 1 1 d . U . . .
H22A H 0.764382 0.920141 0.606405 0.090 Uiso 1 1 calc R U . . .
H22B H 0.877505 0.858638 0.589370 0.090 Uiso 1 1 calc R U . . .
N6 N 0.9254(18) 1.0005(14) 0.4775(12) 0.093(8) Uani 1 1 d D . . . .
C34 C 0.078(3) 0.547(2) 0.3421(15) 0.079(5) Uani 1 1 d . U . . .
H34A H 0.011444 0.584612 0.334479 0.095 Uiso 1 1 calc R U . . .
H34B H 0.072516 0.483385 0.328354 0.095 Uiso 1 1 calc R U . . .
N9 N 0.5335(17) 0.4350(16) 0.2506(10) 0.065(4) Uani 1 1 d . . . . .
N8 N 0.0776(16) 0.5355(14) 0.4120(12) 0.080(6) Uani 1 1 d D U . . .
C44 C 0.601(2) 0.361(2) 0.2083(16) 0.078(5) Uani 1 1 d . U . . .
H44A H 0.644909 0.394491 0.168251 0.094 Uiso 1 1 calc R U . . .
H44B H 0.546824 0.313629 0.199417 0.094 Uiso 1 1 calc R U . . .
N2 N 0.449(3) 0.8393(17) 0.7555(12) 0.090(8) Uani 1 1 d . . . . .
C38 C 0.405(3) 0.6518(19) 0.2258(12) 0.072(5) Uani 1 1 d . U . . .
H38 H 0.475134 0.671541 0.197051 0.087 Uiso 1 1 calc R U . . .
N10 N 0.6680(15) 0.3415(14) 0.3092(10) 0.063(4) Uani 1 1 d . . . . .
C36 C 0.228(3) 0.689(2) 0.2862(14) 0.075(5) Uani 1 1 d . U . . .
H36 H 0.171371 0.734755 0.296510 0.090 Uiso 1 1 calc R U . . .
C33 C 0.117(3) 0.6201(18) 0.4396(15) 0.078(5) Uani 1 1 d D U . . .
H33A H 0.080118 0.679354 0.425330 0.094 Uiso 1 1 calc R U . . .
H33B H 0.201007 0.629721 0.425548 0.094 Uiso 1 1 calc R U . . .
C29 C 0.153(2) 0.4519(17) 0.4216(12) 0.075(5) Uani 1 1 d D U . . .
H29A H 0.231418 0.465817 0.395186 0.090 Uiso 1 1 calc R U . . .
H29B H 0.122037 0.393563 0.409671 0.090 Uiso 1 1 calc R U . . .
C43 C 0.549(2) 0.322(2) 0.3397(16) 0.078(6) Uani 1 1 d . U . . .
H43A H 0.537787 0.333219 0.383793 0.093 Uiso 1 1 calc R U . . .
H43B H 0.530022 0.253824 0.338980 0.093 Uiso 1 1 calc R U . . .
C46 C 0.630(3) 0.494(2) 0.2649(15) 0.082(5) Uani 1 1 d D U . . .
H46A H 0.683136 0.518352 0.225001 0.098 Uiso 1 1 calc R U . . .
H46B H 0.595931 0.550543 0.283947 0.098 Uiso 1 1 calc R U . . .
C5 C 0.444(2) 0.7551(15) 0.6611(13) 0.065(5) Uani 1 1 d . U . . .
H5A H 0.456526 0.784543 0.617219 0.078 Uiso 1 1 calc R U . . .
H5B H 0.462960 0.686354 0.660935 0.078 Uiso 1 1 calc R U . . .
C26 C 1.042(3) 0.983(2) 0.5498(17) 0.085(6) Uani 1 1 d . U . . .
H26A H 1.094946 1.038088 0.547650 0.102 Uiso 1 1 calc R U . . .
H26B H 1.073911 0.924979 0.568992 0.102 Uiso 1 1 calc R U . . .
C6 C 0.531(3) 0.8045(17) 0.6927(14) 0.075(5) Uani 1 1 d . U . . .
H6A H 0.571465 0.860105 0.664611 0.090 Uiso 1 1 calc R U . . .
H6B H 0.587917 0.758420 0.703702 0.090 Uiso 1 1 calc R U . . .
C45 C 0.686(2) 0.308(2) 0.2477(15) 0.077(5) Uani 1 1 d . U . . .
H45A H 0.671079 0.237360 0.252997 0.092 Uiso 1 1 calc R U . . .
H45B H 0.766229 0.321064 0.224856 0.092 Uiso 1 1 calc R U . . .
C3 C 0.302(3) 0.874(2) 0.6940(13) 0.078(5) Uani 1 1 d D U . . .
H3A H 0.337326 0.909718 0.652792 0.094 Uiso 1 1 calc R U . . .
H3B H 0.219411 0.889268 0.704169 0.094 Uiso 1 1 calc R U . . .
C7 C 0.527(3) 0.8723(17) 0.7947(14) 0.073(5) Uani 1 1 d . U . . .
H7A H 0.570426 0.816428 0.807403 0.088 Uiso 1 1 calc R U . . .
H7B H 0.477467 0.891638 0.833063 0.088 Uiso 1 1 calc R U . . .
C37 C 0.331(3) 0.727(2) 0.2556(14) 0.078(5) Uani 1 1 d . U . . .
C14 C 0.647(3) 1.229(2) 0.7700(17) 0.087(6) Uani 1 1 d . U . . .
H14A H 0.604743 1.224070 0.814023 0.104 Uiso 1 1 calc R U . . .
H14B H 0.723324 1.258443 0.767332 0.104 Uiso 1 1 calc R U . . .
C32 C 0.082(3) 0.5988(17) 0.5124(17) 0.090(7) Uani 1 1 d D U . . .
H32A H 0.142441 0.624309 0.530941 0.109 Uiso 1 1 calc R U . . .
H32B H 0.009126 0.629378 0.528627 0.109 Uiso 1 1 calc R U . . .
C2 C 0.388(3) 0.7400(19) 0.7975(15) 0.076(5) Uani 1 1 d . U . . .
H2A H 0.443679 0.687539 0.797422 0.092 Uiso 1 1 calc R U . . .
H2B H 0.354629 0.750610 0.841023 0.092 Uiso 1 1 calc R U . . .
C42 C 0.464(3) 0.3854(19) 0.3093(15) 0.076(5) Uani 1 1 d . U . . .
H42A H 0.402733 0.344966 0.301064 0.091 Uiso 1 1 calc R U . . .
H42B H 0.428367 0.432526 0.336942 0.091 Uiso 1 1 calc R U . . .
C27 C 1.032(2) 0.9699(19) 0.4888(16) 0.078(5) Uani 1 1 d D U . . .
H27A H 1.094638 1.006705 0.458037 0.094 Uiso 1 1 calc R U . . .
H27B H 1.040561 0.901130 0.483479 0.094 Uiso 1 1 calc R U . . .
C54 C 0.360(3) 0.8332(19) 0.2298(16) 0.079(5) Uani 1 1 d . U . . .
H54A H 0.413649 0.835419 0.188691 0.094 Uiso 1 1 calc R U . . .
H54B H 0.288424 0.863842 0.222601 0.094 Uiso 1 1 calc R U . . .
C41 C 0.456(2) 0.4870(15) 0.2069(13) 0.068(5) Uani 1 1 d . U . . .
H41A H 0.506266 0.517170 0.167575 0.082 Uiso 1 1 calc R U . . .
H41B H 0.406393 0.437952 0.196199 0.082 Uiso 1 1 calc R U . . .
C18 C 0.506(4) 1.469(2) 0.7245(17) 0.102(8) Uani 1 1 d D U . . .
H18A H 0.555069 1.527666 0.711343 0.123 Uiso 1 1 calc R U . . .
H18B H 0.431007 1.485247 0.749603 0.123 Uiso 1 1 calc R U . . .
C24 C 0.874(3) 1.0941(18) 0.5616(11) 0.077(5) Uani 1 1 d D U . . .
H24A H 0.791382 1.101651 0.580438 0.092 Uiso 1 1 calc R U . . .
H24B H 0.916704 1.150386 0.568600 0.092 Uiso 1 1 calc R U . . .
C25 C 0.889(2) 1.0912(12) 0.4927(10) 0.064(4) Uani 1 1 d D U . . .
H25A H 0.815182 1.105122 0.480472 0.077 Uiso 1 1 calc DR U . . .
H25B H 0.946172 1.141098 0.469554 0.077 Uiso 1 1 calc R U . . .
C9 C 0.5863(12) 1.0495(11) 0.7782(8) 0.070(4) Uani 1 1 d G U . . .
H9 H 0.515144 1.061065 0.804883 0.084 Uiso 1 1 calc R U . . .
C8 C 0.6131(13) 0.9560(9) 0.7646(8) 0.074(5) Uani 1 1 d G U . . .
C13 C 0.7183(14) 0.9389(8) 0.7251(9) 0.069(4) Uani 1 1 d G U . . .
H13 H 0.736374 0.875623 0.715879 0.083 Uiso 1 1 calc R U . . .
C12 C 0.7967(12) 1.0153(10) 0.6991(8) 0.069(4) Uani 1 1 d G U . . .
C11 C 0.7699(13) 1.1089(8) 0.7127(9) 0.074(5) Uani 1 1 d G U . . .
H11 H 0.822957 1.160602 0.695182 0.089 Uiso 1 1 calc R U . . .
C10 C 0.6647(15) 1.1260(8) 0.7522(9) 0.080(5) Uani 1 1 d G U . . .
C17 C 0.563(4) 1.393(2) 0.7613(18) 0.101(7) Uani 1 1 d D U . . .
H17A H 0.514928 1.378921 0.803909 0.121 Uiso 1 1 calc R U . . .
H17B H 0.637992 1.419278 0.764707 0.121 Uiso 1 1 calc R U . . .
C57 C 0.426(3) 0.9953(17) 0.2337(19) 0.093(6) Uani 1 1 d D U . . .
H57A H 0.350432 1.020285 0.229316 0.111 Uiso 1 1 calc R U . . .
H57B H 0.475532 0.994683 0.191568 0.111 Uiso 1 1 calc R U . . .
C47 C 0.700(3) 0.443(2) 0.3075(16) 0.087(6) Uani 1 1 d D U . . .
H47A H 0.783154 0.454589 0.290260 0.105 Uiso 1 1 calc R U . . .
H47B H 0.679352 0.463222 0.349546 0.105 Uiso 1 1 calc R U . . .
C15 C 0.470(3) 1.271(2) 0.7231(16) 0.091(6) Uani 1 1 d D U . . .
H15A H 0.411694 1.287396 0.759242 0.110 Uiso 1 1 calc R U . . .
H15B H 0.464589 1.200216 0.723306 0.110 Uiso 1 1 calc R U . . .
C59 C 0.532(2) 0.855(2) 0.2654(18) 0.092(6) Uani 1 1 d D U . . .
H59A H 0.575849 0.859666 0.221569 0.110 Uiso 1 1 calc R U . . .
H59B H 0.529607 0.787460 0.284754 0.110 Uiso 1 1 calc R U . . .
C4 C 0.360(3) 0.905(2) 0.7437(15) 0.084(6) Uani 1 1 d D U . . .
H4A H 0.394861 0.970033 0.729797 0.101 Uiso 1 1 calc R U . . .
H4B H 0.302262 0.906976 0.782917 0.101 Uiso 1 1 calc R U . . .
C1 C 0.291(2) 0.7173(19) 0.7614(15) 0.074(5) Uani 1 1 d . U . . .
H1A H 0.281170 0.646778 0.763601 0.088 Uiso 1 1 calc R U . . .
H1B H 0.216838 0.741848 0.783177 0.088 Uiso 1 1 calc R U . . .
C19 C 0.676(4) 1.315(2) 0.6693(19) 0.098(7) Uani 1 1 d D U . . .
H19A H 0.750945 1.335619 0.675792 0.118 Uiso 1 1 calc R U . . .
H19B H 0.685535 1.258420 0.646132 0.118 Uiso 1 1 calc R U . . .
C58 C 0.486(4) 1.063(2) 0.2745(19) 0.101(7) Uani 1 1 d D U . . .
H58A H 0.559947 1.091103 0.249447 0.121 Uiso 1 1 calc R U . . .
H58B H 0.434814 1.115436 0.287928 0.121 Uiso 1 1 calc R U . . .
C31 C -0.039(2) 0.503(2) 0.4508(11) 0.077(5) Uani 1 1 d D U . . .
H31A H -0.070012 0.453667 0.430003 0.092 Uiso 1 1 calc R U . . .
H31B H -0.090004 0.558014 0.451286 0.092 Uiso 1 1 calc R U . . .
C28 C 0.159(3) 0.436(2) 0.4896(11) 0.086(6) Uani 1 1 d D U . . .
H28A H 0.146636 0.366604 0.505055 0.103 Uiso 1 1 calc R U . . .
H28B H 0.235779 0.455562 0.493738 0.103 Uiso 1 1 calc R U . . .
C55 C 0.329(3) 0.885(2) 0.3327(13) 0.092(6) Uani 1 1 d D U . . .
H55A H 0.255535 0.916344 0.330562 0.110 Uiso 1 1 calc R U . . .
H55B H 0.313330 0.816719 0.351191 0.110 Uiso 1 1 calc R U . . .
C60 C 0.585(3) 0.922(2) 0.3019(19) 0.103(7) Uani 1 1 d D U . . .
H60A H 0.611840 0.881764 0.335797 0.124 Uiso 1 1 calc R U . . .
H60B H 0.653316 0.955288 0.273760 0.124 Uiso 1 1 calc R U . . .
C56 C 0.399(3) 0.937(3) 0.3666(18) 0.105(7) Uani 1 1 d D U . . .
H56A H 0.424270 0.889557 0.397118 0.125 Uiso 1 1 calc R U . . .
H56B H 0.347175 0.981094 0.390785 0.125 Uiso 1 1 calc R U . . .
N12 N 0.504(2) 0.9963(17) 0.3303(11) 0.094(9) Uani 1 1 d D . . . .
C16 C 0.440(3) 1.320(2) 0.6635(17) 0.116(8) Uani 1 1 d D U . . .
H16A H 0.356140 1.319757 0.666030 0.139 Uiso 1 1 calc R U . . .
H16B H 0.479566 1.291342 0.626030 0.139 Uiso 1 1 calc DR U . . .
N4 N 0.490(3) 1.421(2) 0.6667(14) 0.118(10) Uani 1 1 d D U . . .
C20 C 0.616(3) 1.396(2) 0.638(2) 0.112(8) Uani 1 1 d D U . . .
H20A H 0.618903 1.382149 0.595119 0.135 Uiso 1 1 calc DR U . . .
H20B H 0.664146 1.455278 0.634155 0.135 Uiso 1 1 calc R U . . .
C40 C 0.270(2) 0.5320(17) 0.2766(11) 0.071(5) Uani 1 1 d D U . . .
H40 H 0.249286 0.465492 0.284197 0.085 Uiso 1 1 calc R U . . .
C39 C 0.379(2) 0.565(2) 0.2372(10) 0.082(5) Uani 1 1 d D 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
I3 Cu10 2.504(4) . ?
I7 Cu1 2.446(5) . ?
I13 Cu7 2.550(5) . ?
I9 Cu5 2.601(5) . ?
I6 Cu1 2.829(6) . ?
I6 Cu2 3.007(7) . ?
I12 Cu7 2.714(6) . ?
I12 Cu6 3.037(6) . ?
I14 Cu8 2.527(4) . ?
Mo8 Cu8 2.690(4) 1_545 ?
Mo8 Cu5 2.663(5) . ?
Mo8 Cu7 2.680(5) . ?
Mo8 Cu6 2.679(5) . ?
Mo8 Cu9 2.673(6) . ?
Mo8 S7 2.235(7) . ?
Mo8 S6 2.253(6) . ?
Mo8 S8 2.267(7) . ?
Mo8 S10 2.265(7) . ?
I5 Cu3 2.560(4) . ?
Mo1 Cu10 2.710(4) . ?
Mo1 Cu3 2.712(5) . ?
Mo1 Cu1 2.723(5) . ?
Mo1 Cu4 2.623(5) . ?
Mo1 Cu2 2.657(6) . ?
Mo1 S5 2.250(7) . ?
Mo1 S4 2.278(6) . ?
Mo1 S3 2.181(7) . ?
Mo1 S1 2.284(7) . ?
I11 Cu9 2.431(6) . ?
I4 Cu4 2.505(5) . ?
I2 Cu2 2.489(6) . ?
I10 Cu6 2.427(5) . ?
Cu8 S7 2.335(7) 1_565 ?
Cu8 S8 2.279(8) 1_565 ?
Cu8 N6 2.31(3) . ?
Cu5 S7 2.299(7) . ?
Cu5 S6 2.300(7) . ?
Cu5 N10 2.34(2) . ?
Cu10 S5 2.326(8) . ?
Cu10 S1 2.326(8) . ?
Cu10 N1 2.22(2) . ?
Cu3 S5 2.318(7) . ?
Cu3 S4 2.311(9) . ?
Cu3 N7 2.24(2) . ?
Cu7 S6 2.338(8) . ?
Cu7 S8 2.305(8) . ?
Cu1 S4 2.284(8) . ?
Cu1 S1 2.349(8) . ?
Cu4 S4 2.271(8) . ?
Cu4 S3 2.252(8) . ?
Cu6 S6 2.318(9) . ?
Cu6 S10 2.268(9) . ?
Cu9 S8 2.291(8) . ?
Cu9 S10 2.256(8) . ?
Cu2 S3 2.325(10) . ?
Cu2 S1 2.306(8) . ?
N7 C30 1.48(2) . ?
N7 C32 1.49(2) . ?
N7 C28 1.48(2) . ?
C35 C34 1.55(4) . ?
C35 C36 1.28(4) . ?
C35 C40 1.42(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 C22 1.61(5) . ?
C23 N6 1.39(2) . ?
N3 C14 1.49(4) . ?
N3 C17 1.57(4) . ?
N3 C15 1.45(5) . ?
N3 C19 1.54(5) . ?
N5 C21 1.43(4) . ?
N5 C22 1.53(4) . ?
N5 C26 1.63(5) . ?
N5 C24 1.50(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 C31 1.51(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 C12 1.63(3) . ?
N11 C54 1.52(4) . ?
N11 C57 1.52(2) . ?
N11 C59 1.51(2) . ?
N11 C55 1.50(2) . ?
N1 C5 1.53(4) . ?
N1 C3 1.58(4) . ?
N1 C1 1.53(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
N6 C27 1.40(2) . ?
N6 C25 1.39(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 N8 1.52(4) . ?
N9 C44 1.57(4) . ?
N9 C46 1.52(3) . ?
N9 C42 1.46(4) . ?
N9 C41 1.58(3) . ?
N8 C33 1.51(2) . ?
N8 C29 1.49(2) . ?
N8 C31 1.49(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 C45 1.59(4) . ?
N2 C6 1.63(5) . ?
N2 C7 1.50(4) . ?
N2 C2 1.63(4) . ?
N2 C4 1.43(4) . ?
C38 H38 0.9400 . ?
C38 C37 1.49(4) . ?
C38 C39 1.23(4) . ?
N10 C43 1.43(3) . ?
N10 C45 1.46(4) . ?
N10 C47 1.45(4) . ?
C36 H36 0.9400 . ?
C36 C37 1.33(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 C32 1.55(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 C28 1.50(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 C42 1.54(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 C47 1.50(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C6 1.56(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 C27 1.40(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C4 1.52(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C8 1.53(3) . ?
C37 C54 1.52(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 C10 1.53(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 C1 1.59(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 C39 1.53(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 C17 1.50(2) . ?
C18 N4 1.55(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 C25 1.49(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C9 H9 0.9400 . ?
C9 C8 1.3900 . ?
C9 C10 1.3900 . ?
C8 C13 1.3900 . ?
C13 H13 0.9400 . ?
C13 C12 1.3900 . ?
C12 C11 1.3900 . ?
C11 H11 0.9400 . ?
C11 C10 1.3900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 C58 1.64(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 C16 1.51(2) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 C60 1.51(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 C20 1.51(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 N12 1.50(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 C56 1.48(2) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 N12 1.51(2) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 N12 1.50(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 N4 1.55(3) . ?
N4 C20 1.55(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C40 H40 0.9400 . ?
C40 C39 1.43(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
Cu1 I6 Cu2 69.19(14) . . ?
Cu7 I12 Cu6 70.12(14) . . ?
Cu5 Mo8 Cu8 95.33(15) . 1_545 ?
Cu5 Mo8 Cu7 101.68(15) . . ?
Cu5 Mo8 Cu6 91.72(16) . . ?
Cu5 Mo8 Cu9 169.48(17) . . ?
Cu7 Mo8 Cu8 92.57(15) . 1_545 ?
Cu6 Mo8 Cu8 167.95(17) . 1_545 ?
Cu6 Mo8 Cu7 76.41(17) . . ?
Cu9 Mo8 Cu8 95.02(17) . 1_545 ?
Cu9 Mo8 Cu7 79.73(17) . . ?
Cu9 Mo8 Cu6 78.41(18) . . ?
S7 Mo8 Cu8 55.70(19) . 1_545 ?
S7 Mo8 Cu5 55.16(19) . . ?
S7 Mo8 Cu7 133.0(2) . . ?
S7 Mo8 Cu6 135.9(2) . . ?
S7 Mo8 Cu9 130.9(2) . . ?
S7 Mo8 S6 109.1(3) . . ?
S7 Mo8 S8 109.5(3) . . ?
S7 Mo8 S10 112.3(3) . . ?
S6 Mo8 Cu8 122.2(2) . 1_545 ?
S6 Mo8 Cu5 55.03(18) . . ?
S6 Mo8 Cu7 55.8(2) . . ?
S6 Mo8 Cu6 55.3(2) . . ?
S6 Mo8 Cu9 119.9(2) . . ?
S6 Mo8 S8 109.8(3) . . ?
S6 Mo8 S10 108.1(3) . . ?
S8 Mo8 Cu8 53.9(2) . 1_545 ?
S8 Mo8 Cu5 134.6(2) . . ?
S8 Mo8 Cu7 54.8(2) . . ?
S8 Mo8 Cu6 114.6(2) . . ?
S8 Mo8 Cu9 54.5(2) . . ?
S10 Mo8 Cu8 129.6(2) . 1_545 ?
S10 Mo8 Cu5 117.4(2) . . ?
S10 Mo8 Cu7 114.7(2) . . ?
S10 Mo8 Cu6 53.8(2) . . ?
S10 Mo8 Cu9 53.6(2) . . ?
S10 Mo8 S8 107.9(3) . . ?
Cu10 Mo1 Cu3 93.72(14) . . ?
Cu10 Mo1 Cu1 100.54(14) . . ?
Cu3 Mo1 Cu1 91.01(16) . . ?
Cu4 Mo1 Cu10 170.76(16) . . ?
Cu4 Mo1 Cu3 95.49(16) . . ?
Cu4 Mo1 Cu1 80.06(17) . . ?
Cu4 Mo1 Cu2 79.59(18) . . ?
Cu2 Mo1 Cu10 91.56(16) . . ?
Cu2 Mo1 Cu3 166.80(19) . . ?
Cu2 Mo1 Cu1 76.12(19) . . ?
S5 Mo1 Cu10 55.00(19) . . ?
S5 Mo1 Cu3 54.74(19) . . ?
S5 Mo1 Cu1 130.8(2) . . ?
S5 Mo1 Cu4 131.1(2) . . ?
S5 Mo1 Cu2 136.9(2) . . ?
S5 Mo1 S4 109.0(3) . . ?
S5 Mo1 S1 108.4(3) . . ?
S4 Mo1 Cu10 132.9(2) . . ?
S4 Mo1 Cu3 54.3(2) . . ?
S4 Mo1 Cu1 53.5(2) . . ?
S4 Mo1 Cu4 54.66(19) . . ?
S4 Mo1 Cu2 113.9(2) . . ?
S4 Mo1 S1 107.8(3) . . ?
S3 Mo1 Cu10 117.7(2) . . ?
S3 Mo1 Cu3 130.1(3) . . ?
S3 Mo1 Cu1 117.2(2) . . ?
S3 Mo1 Cu4 55.0(2) . . ?
S3 Mo1 Cu2 56.4(3) . . ?
S3 Mo1 S5 111.9(3) . . ?
S3 Mo1 S4 109.4(3) . . ?
S3 Mo1 S1 110.2(3) . . ?
S1 Mo1 Cu10 54.72(19) . . ?
S1 Mo1 Cu3 119.6(2) . . ?
S1 Mo1 Cu1 55.11(19) . . ?
S1 Mo1 Cu4 120.4(2) . . ?
S1 Mo1 Cu2 55.0(2) . . ?
I14 Cu8 Mo8 136.9(2) . 1_565 ?
S7 Cu8 I14 121.5(2) 1_565 . ?
S7 Cu8 Mo8 52.22(19) 1_565 1_565 ?
S8 Cu8 I14 108.5(2) 1_565 . ?
S8 Cu8 Mo8 53.52(18) 1_565 1_565 ?
S8 Cu8 S7 105.6(3) 1_565 1_565 ?
S8 Cu8 N6 107.9(6) 1_565 . ?
N6 Cu8 I14 104.5(5) . . ?
N6 Cu8 Mo8 118.0(5) . 1_565 ?
N6 Cu8 S7 108.2(5) . 1_565 ?
I9 Cu5 Mo8 148.24(19) . . ?
S7 Cu5 I9 122.2(3) . . ?
S7 Cu5 Mo8 52.9(2) . . ?
S7 Cu5 S6 105.3(3) . . ?
S7 Cu5 N10 106.3(6) . . ?
S6 Cu5 I9 113.1(2) . . ?
S6 Cu5 Mo8 53.39(19) . . ?
S6 Cu5 N10 108.6(5) . . ?
N10 Cu5 I9 100.5(5) . . ?
N10 Cu5 Mo8 111.0(5) . . ?
I3 Cu10 Mo1 149.82(18) . . ?
S5 Cu10 I3 123.1(3) . . ?
S5 Cu10 Mo1 52.38(19) . . ?
S5 Cu10 S1 104.4(3) . . ?
S1 Cu10 I3 113.4(2) . . ?
S1 Cu10 Mo1 53.27(19) . . ?
N1 Cu10 I3 100.5(5) . . ?
N1 Cu10 Mo1 109.5(5) . . ?
N1 Cu10 S5 105.6(6) . . ?
N1 Cu10 S1 109.0(6) . . ?
I5 Cu3 Mo1 133.78(19) . . ?
S5 Cu3 I5 120.5(3) . . ?
S5 Cu3 Mo1 52.42(19) . . ?
S4 Cu3 I5 106.8(2) . . ?
S4 Cu3 Mo1 53.22(18) . . ?
S4 Cu3 S5 105.6(3) . . ?
N7 Cu3 I5 106.3(5) . . ?
N7 Cu3 Mo1 119.4(5) . . ?
N7 Cu3 S5 108.1(6) . . ?
N7 Cu3 S4 109.2(6) . . ?
I13 Cu7 I12 117.16(19) . . ?
I13 Cu7 Mo8 144.5(2) . . ?
Mo8 Cu7 I12 98.00(16) . . ?
S6 Cu7 I13 119.7(3) . . ?
S6 Cu7 I12 100.6(2) . . ?
S6 Cu7 Mo8 52.83(18) . . ?
S8 Cu7 I13 113.1(2) . . ?
S8 Cu7 I12 97.7(2) . . ?
S8 Cu7 Mo8 53.47(19) . . ?
S8 Cu7 S6 105.6(3) . . ?
I7 Cu1 I6 117.45(19) . . ?
I7 Cu1 Mo1 147.1(2) . . ?
Mo1 Cu1 I6 95.20(17) . . ?
S4 Cu1 I7 114.8(3) . . ?
S4 Cu1 I6 96.3(2) . . ?
S4 Cu1 Mo1 53.26(19) . . ?
S4 Cu1 S1 105.4(3) . . ?
S1 Cu1 I7 120.2(3) . . ?
S1 Cu1 I6 99.0(2) . . ?
S1 Cu1 Mo1 52.9(2) . . ?
I4 Cu4 Mo1 165.1(3) . . ?
S4 Cu4 Mo1 54.92(18) . . ?
S4 Cu4 I4 130.6(2) . . ?
S3 Cu4 Mo1 52.5(2) . . ?
S3 Cu4 I4 118.6(3) . . ?
S3 Cu4 S4 107.2(3) . . ?
Mo8 Cu6 I12 90.60(16) . . ?
I10 Cu6 I12 112.8(2) . . ?
I10 Cu6 Mo8 155.5(3) . . ?
S6 Cu6 I12 92.3(2) . . ?
S6 Cu6 Mo8 53.01(18) . . ?
S6 Cu6 I10 115.8(3) . . ?
S10 Cu6 I12 98.6(3) . . ?
S10 Cu6 Mo8 53.7(2) . . ?
S10 Cu6 I10 125.4(3) . . ?
S10 Cu6 S6 105.8(3) . . ?
I11 Cu9 Mo8 165.8(3) . . ?
S8 Cu9 Mo8 53.7(2) . . ?
S8 Cu9 I11 129.8(3) . . ?
S10 Cu9 Mo8 53.9(2) . . ?
S10 Cu9 I11 119.2(3) . . ?
S10 Cu9 S8 107.4(3) . . ?
Mo1 Cu2 I6 92.55(17) . . ?
I2 Cu2 I6 111.1(2) . . ?
I2 Cu2 Mo1 156.0(3) . . ?
S3 Cu2 I6 98.8(3) . . ?
S3 Cu2 Mo1 51.4(2) . . ?
S3 Cu2 I2 125.1(3) . . ?
S1 Cu2 I6 95.1(3) . . ?
S1 Cu2 Mo1 54.2(2) . . ?
S1 Cu2 I2 116.8(3) . . ?
S1 Cu2 S3 104.6(3) . . ?
Mo1 S5 Cu10 72.6(2) . . ?
Mo1 S5 Cu3 72.8(2) . . ?
Cu3 S5 Cu10 116.9(3) . . ?
Mo8 S7 Cu8 72.1(2) . 1_545 ?
Mo8 S7 Cu5 71.9(2) . . ?
Cu5 S7 Cu8 117.3(3) . 1_545 ?
Mo8 S6 Cu5 71.6(2) . . ?
Mo8 S6 Cu7 71.4(2) . . ?
Mo8 S6 Cu6 71.7(2) . . ?
Cu5 S6 Cu7 126.6(3) . . ?
Cu5 S6 Cu6 112.2(3) . . ?
Cu6 S6 Cu7 90.8(3) . . ?
Mo1 S4 Cu3 72.5(2) . . ?
Mo1 S4 Cu1 73.3(2) . . ?
Cu1 S4 Cu3 115.1(3) . . ?
Cu4 S4 Mo1 70.4(2) . . ?
Cu4 S4 Cu3 119.1(4) . . ?
Cu4 S4 Cu1 98.1(3) . . ?
Mo1 S3 Cu4 72.5(2) . . ?
Mo1 S3 Cu2 72.2(3) . . ?
Cu4 S3 Cu2 95.2(3) . . ?
Mo8 S8 Cu8 72.6(2) . 1_545 ?
Mo8 S8 Cu7 71.8(2) . . ?
Mo8 S8 Cu9 71.8(2) . . ?
Cu8 S8 Cu7 115.7(3) 1_545 . ?
Cu8 S8 Cu9 119.9(3) 1_545 . ?
Cu9 S8 Cu7 96.6(3) . . ?
Mo8 S10 Cu6 72.4(2) . . ?
Cu9 S10 Mo8 72.5(2) . . ?
Cu9 S10 Cu6 96.8(3) . . ?
Mo1 S1 Cu10 72.0(2) . . ?
Mo1 S1 Cu1 72.0(2) . . ?
Mo1 S1 Cu2 70.7(2) . . ?
Cu10 S1 Cu1 126.7(3) . . ?
Cu2 S1 Cu10 112.3(3) . . ?
Cu2 S1 Cu1 90.9(3) . . ?
C30 N7 Cu3 108.8(14) . . ?
C30 N7 C32 108(2) . . ?
C32 N7 Cu3 112.4(19) . . ?
C28 N7 Cu3 106.0(13) . . ?
C28 N7 C30 106(2) . . ?
C28 N7 C32 115(2) . . ?
C36 C35 C34 137(3) . . ?
C36 C35 C40 113(3) . . ?
C40 C35 C34 109(2) . . ?
H23A C23 H23B 108.9 . . ?
C22 C23 H23A 110.8 . . ?
C22 C23 H23B 110.8 . . ?
N6 C23 H23A 110.8 . . ?
N6 C23 H23B 110.8 . . ?
N6 C23 C22 105(2) . . ?
C14 N3 C17 109(3) . . ?
C14 N3 C19 101(2) . . ?
C15 N3 C14 122(2) . . ?
C15 N3 C17 103(2) . . ?
C15 N3 C19 114(3) . . ?
C19 N3 C17 109(2) . . ?
C21 N5 C22 114(2) . . ?
C21 N5 C26 109(2) . . ?
C21 N5 C24 120(3) . . ?
C22 N5 C26 101(3) . . ?
C24 N5 C22 105(2) . . ?
C24 N5 C26 106(2) . . ?
N7 C30 H30A 111.1 . . ?
N7 C30 H30B 111.1 . . ?
N7 C30 C31 103.4(19) . . ?
H30A C30 H30B 109.1 . . ?
C31 C30 H30A 111.1 . . ?
C31 C30 H30B 111.1 . . ?
N5 C21 H21A 110.3 . . ?
N5 C21 H21B 110.3 . . ?
N5 C21 C12 107(2) . . ?
H21A C21 H21B 108.5 . . ?
C12 C21 H21A 110.3 . . ?
C12 C21 H21B 110.3 . . ?
C54 N11 C57 105(2) . . ?
C59 N11 C54 104(2) . . ?
C59 N11 C57 107(2) . . ?
C55 N11 C54 106(2) . . ?
C55 N11 C57 115(2) . . ?
C55 N11 C59 119(2) . . ?
C5 N1 Cu10 111.0(14) . . ?
C5 N1 C3 103(2) . . ?
C5 N1 C1 111.4(19) . . ?
C3 N1 Cu10 112.1(15) . . ?
C1 N1 Cu10 114.0(15) . . ?
C1 N1 C3 105.0(19) . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
N5 C22 C23 110(2) . . ?
N5 C22 H22A 109.6 . . ?
N5 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C23 N6 Cu8 98.0(19) . . ?
C23 N6 C27 113(2) . . ?
C27 N6 Cu8 112(2) . . ?
C25 N6 Cu8 108.6(14) . . ?
C25 N6 C23 106.2(19) . . ?
C25 N6 C27 118(2) . . ?
C35 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
N8 C34 C35 109.7(19) . . ?
N8 C34 H34A 109.7 . . ?
N8 C34 H34B 109.7 . . ?
C44 N9 C41 102.2(18) . . ?
C46 N9 C44 103(2) . . ?
C46 N9 C41 118.3(19) . . ?
C42 N9 C44 111(2) . . ?
C42 N9 C46 109(2) . . ?
C42 N9 C41 112(2) . . ?
C33 N8 C34 119(2) . . ?
C29 N8 C34 105(2) . . ?
C29 N8 C33 109.1(19) . . ?
C31 N8 C34 111.3(19) . . ?
C31 N8 C33 107(2) . . ?
C31 N8 C29 105(2) . . ?
N9 C44 H44A 110.6 . . ?
N9 C44 H44B 110.6 . . ?
N9 C44 C45 106(2) . . ?
H44A C44 H44B 108.7 . . ?
C45 C44 H44A 110.6 . . ?
C45 C44 H44B 110.6 . . ?
C6 N2 C2 105(2) . . ?
C7 N2 C6 108(3) . . ?
C7 N2 C2 102.8(19) . . ?
C4 N2 C6 115(2) . . ?
C4 N2 C7 116(2) . . ?
C4 N2 C2 109(3) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 H38 118.7 . . ?
C39 C38 C37 123(3) . . ?
C43 N10 Cu5 109.7(16) . . ?
C43 N10 C45 107(2) . . ?
C43 N10 C47 111(2) . . ?
C45 N10 Cu5 108.8(15) . . ?
C47 N10 Cu5 105.4(16) . . ?
C47 N10 C45 115(2) . . ?
C35 C36 H36 113.8 . . ?
C35 C36 C37 132(3) . . ?
C37 C36 H36 113.8 . . ?
N8 C33 H33A 109.9 . . ?
N8 C33 H33B 109.9 . . ?
N8 C33 C32 109(2) . . ?
H33A C33 H33B 108.3 . . ?
C32 C33 H33A 109.9 . . ?
C32 C33 H33B 109.9 . . ?
N8 C29 H29A 110.0 . . ?
N8 C29 H29B 110.0 . . ?
N8 C29 C28 109(2) . . ?
H29A C29 H29B 108.4 . . ?
C28 C29 H29A 110.0 . . ?
C28 C29 H29B 110.0 . . ?
N10 C43 H43A 108.8 . . ?
N10 C43 H43B 108.8 . . ?
N10 C43 C42 114(2) . . ?
H43A C43 H43B 107.7 . . ?
C42 C43 H43A 108.8 . . ?
C42 C43 H43B 108.8 . . ?
N9 C46 H46A 108.2 . . ?
N9 C46 H46B 108.2 . . ?
H46A C46 H46B 107.3 . . ?
C47 C46 N9 117(2) . . ?
C47 C46 H46A 108.1 . . ?
C47 C46 H46B 108.1 . . ?
N1 C5 H5A 108.4 . . ?
N1 C5 H5B 108.4 . . ?
N1 C5 C6 116(2) . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
N5 C26 H26A 109.6 . . ?
N5 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 N5 110(2) . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
N2 C6 H6A 110.9 . . ?
N2 C6 H6B 110.9 . . ?
C5 C6 N2 104(2) . . ?
C5 C6 H6A 110.9 . . ?
C5 C6 H6B 110.9 . . ?
H6A C6 H6B 109.0 . . ?
C44 C45 H45A 109.6 . . ?
C44 C45 H45B 109.6 . . ?
N10 C45 C44 110(2) . . ?
N10 C45 H45A 109.6 . . ?
N10 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
N1 C3 H3A 110.0 . . ?
N1 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 N1 109(2) . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
N2 C7 H7A 108.0 . . ?
N2 C7 H7B 108.0 . . ?
N2 C7 C8 117(2) . . ?
H7A C7 H7B 107.2 . . ?
C8 C7 H7A 108.0 . . ?
C8 C7 H7B 108.0 . . ?
C38 C37 C54 118(3) . . ?
C36 C37 C38 110(3) . . ?
C36 C37 C54 127(3) . . ?
N3 C14 H14A 108.1 . . ?
N3 C14 H14B 108.1 . . ?
N3 C14 C10 117(3) . . ?
H14A C14 H14B 107.3 . . ?
C10 C14 H14A 108.1 . . ?
C10 C14 H14B 108.1 . . ?
N7 C32 C33 107(2) . . ?
N7 C32 H32A 110.4 . . ?
N7 C32 H32B 110.4 . . ?
C33 C32 H32A 110.4 . . ?
C33 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
N2 C2 H2A 111.4 . . ?
N2 C2 H2B 111.4 . . ?
H2A C2 H2B 109.3 . . ?
C1 C2 N2 102(2) . . ?
C1 C2 H2A 111.4 . . ?
C1 C2 H2B 111.4 . . ?
N9 C42 C43 106(2) . . ?
N9 C42 H42A 110.6 . . ?
N9 C42 H42B 110.6 . . ?
C43 C42 H42A 110.6 . . ?
C43 C42 H42B 110.6 . . ?
H42A C42 H42B 108.7 . . ?
N6 C27 C26 112(3) . . ?
N6 C27 H27A 109.3 . . ?
N6 C27 H27B 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
N11 C54 C37 117(2) . . ?
N11 C54 H54A 108.0 . . ?
N11 C54 H54B 108.0 . . ?
C37 C54 H54A 108.0 . . ?
C37 C54 H54B 108.0 . . ?
H54A C54 H54B 107.3 . . ?
N9 C41 H41A 108.9 . . ?
N9 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C39 C41 N9 113.4(19) . . ?
C39 C41 H41A 108.9 . . ?
C39 C41 H41B 108.9 . . ?
H18A C18 H18B 108.9 . . ?
C17 C18 H18A 110.8 . . ?
C17 C18 H18B 110.8 . . ?
C17 C18 N4 105(3) . . ?
N4 C18 H18A 110.8 . . ?
N4 C18 H18B 110.8 . . ?
N5 C24 H24A 109.4 . . ?
N5 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 N5 111(2) . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
N6 C25 C24 110.2(19) . . ?
N6 C25 H25A 109.6 . . ?
N6 C25 H25B 109.6 . . ?
C24 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C8 C7 119.2(14) . . ?
C9 C8 C13 120.0 . . ?
C13 C8 C7 120.7(14) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 C21 121.9(13) . . ?
C13 C12 C11 120.0 . . ?
C11 C12 C21 117.9(13) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C9 C10 C14 123.0(18) . . ?
C11 C10 C14 116.7(18) . . ?
C11 C10 C9 120.0 . . ?
N3 C17 H17A 108.8 . . ?
N3 C17 H17B 108.8 . . ?
C18 C17 N3 114(3) . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
N11 C57 H57A 110.5 . . ?
N11 C57 H57B 110.5 . . ?
N11 C57 C58 106(2) . . ?
H57A C57 H57B 108.7 . . ?
C58 C57 H57A 110.5 . . ?
C58 C57 H57B 110.5 . . ?
N10 C47 C46 103(2) . . ?
N10 C47 H47A 111.2 . . ?
N10 C47 H47B 111.2 . . ?
C46 C47 H47A 111.2 . . ?
C46 C47 H47B 111.2 . . ?
H47A C47 H47B 109.1 . . ?
N3 C15 H15A 108.5 . . ?
N3 C15 H15B 108.5 . . ?
N3 C15 C16 115(3) . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
N11 C59 H59A 111.3 . . ?
N11 C59 H59B 111.3 . . ?
N11 C59 C60 102(2) . . ?
H59A C59 H59B 109.2 . . ?
C60 C59 H59A 111.3 . . ?
C60 C59 H59B 111.3 . . ?
N2 C4 C3 112(2) . . ?
N2 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N1 C1 C2 114(2) . . ?
N1 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
N3 C19 H19A 112.3 . . ?
N3 C19 H19B 112.3 . . ?
H19A C19 H19B 109.9 . . ?
C20 C19 N3 98(3) . . ?
C20 C19 H19A 112.3 . . ?
C20 C19 H19B 112.3 . . ?
C57 C58 H58A 110.6 . . ?
C57 C58 H58B 110.6 . . ?
H58A C58 H58B 108.7 . . ?
N12 C58 C57 106(2) . . ?
N12 C58 H58A 110.6 . . ?
N12 C58 H58B 110.6 . . ?
C30 C31 H31A 108.3 . . ?
C30 C31 H31B 108.3 . . ?
N8 C31 C30 116(2) . . ?
N8 C31 H31A 108.3 . . ?
N8 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
N7 C28 C29 112(2) . . ?
N7 C28 H28A 109.3 . . ?
N7 C28 H28B 109.3 . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
N11 C55 H55A 112.1 . . ?
N11 C55 H55B 112.1 . . ?
H55A C55 H55B 109.8 . . ?
C56 C55 N11 98(2) . . ?
C56 C55 H55A 112.1 . . ?
C56 C55 H55B 112.1 . . ?
C59 C60 H60A 108.7 . . ?
C59 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
N12 C60 C59 114(2) . . ?
N12 C60 H60A 108.7 . . ?
N12 C60 H60B 108.7 . . ?
C55 C56 H56A 107.4 . . ?
C55 C56 H56B 107.4 . . ?
C55 C56 N12 120(3) . . ?
H56A C56 H56B 106.9 . . ?
N12 C56 H56A 107.4 . . ?
N12 C56 H56B 107.4 . . ?
C58 N12 C60 104(3) . . ?
C58 N12 C56 115(3) . . ?
C56 N12 C60 104(3) . . ?
C15 C16 H16A 112.5 . . ?
C15 C16 H16B 112.5 . . ?
C15 C16 N4 96(2) . . ?
H16A C16 H16B 110.0 . . ?
N4 C16 H16A 112.5 . . ?
N4 C16 H16B 112.5 . . ?
C18 N4 C16 130(3) . . ?
C18 N4 C20 101(3) . . ?
C20 N4 C16 94(2) . . ?
C19 C20 N4 121(3) . . ?
C19 C20 H20A 107.1 . . ?
C19 C20 H20B 107.1 . . ?
N4 C20 H20A 107.1 . . ?
N4 C20 H20B 107.1 . . ?
H20A C20 H20B 106.8 . . ?
C35 C40 H40 120.1 . . ?
C35 C40 C39 120(2) . . ?
C39 C40 H40 120.1 . . ?
C38 C39 C41 123(3) . . ?
C38 C39 C40 121(3) . . ?
C40 C39 C41 117(2) . . ?

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
Cu8 N6 C27 C26 175.3(18) . . . . ?
Cu8 N6 C25 C24 169.6(18) . . . . ?
Cu5 N10 C43 C42 173.3(19) . . . . ?
Cu5 N10 C45 C44 176.3(16) . . . . ?
Cu5 N10 C47 C46 174.9(19) . . . . ?
Cu10 N1 C5 C6 173.8(15) . . . . ?
Cu10 N1 C3 C4 168(2) . . . . ?
Cu10 N1 C1 C2 166.0(19) . . . . ?
Cu3 N7 C30 C31 176.7(17) . . . . ?
Cu3 N7 C32 C33 161.8(18) . . . . ?
Cu3 N7 C28 C29 172.6(19) . . . . ?
N7 C30 C31 N8 16(3) . . . . ?
C35 C34 N8 C33 43(3) . . . . ?
C35 C34 N8 C29 -79(3) . . . . ?
C35 C34 N8 C31 169(2) . . . . ?
C35 C36 C37 C38 16(4) . . . . ?
C35 C36 C37 C54 172(3) . . . . ?
C35 C40 C39 C38 -1.6(17) . . . . ?
C35 C40 C39 C41 -177(2) . . . . ?
C23 N6 C27 C26 -76(3) . . . . ?
C23 N6 C25 C24 65(3) . . . . ?
N3 C14 C10 C9 -90(3) . . . . ?
N3 C14 C10 C11 96(3) . . . . ?
N3 C15 C16 N4 -42(4) . . . . ?
N3 C19 C20 N4 -10(4) . . . . ?
N5 C21 C12 C13 90(2) . . . . ?
N5 C21 C12 C11 -95(2) . . . . ?
N5 C26 C27 N6 14(3) . . . . ?
N5 C24 C25 N6 7(3) . . . . ?
C30 N7 C32 C33 -78(3) . . . . ?
C30 N7 C28 C29 57(3) . . . . ?
C21 N5 C22 C23 179(3) . . . . ?
C21 N5 C26 C27 169(3) . . . . ?
C21 N5 C24 C25 170(2) . . . . ?
C21 C12 C11 C10 -175.1(17) . . . . ?
N11 C57 C58 N12 1(4) . . . . ?
N11 C59 C60 N12 2(4) . . . . ?
N11 C55 C56 N12 13(4) . . . . ?
N1 C5 C6 N2 5(2) . . . . ?
N1 C3 C4 N2 24(4) . . . . ?
C22 C23 N6 Cu8 171.7(17) . . . . ?
C22 C23 N6 C27 54(3) . . . . ?
C22 C23 N6 C25 -76(2) . . . . ?
C22 N5 C21 C12 -67(3) . . . . ?
C22 N5 C26 C27 49(3) . . . . ?
C22 N5 C24 C25 -59(3) . . . . ?
N6 C23 C22 N5 18(3) . . . . ?
C34 C35 C36 C37 176(3) . . . . ?
C34 C35 C40 C39 177.6(15) . . . . ?
C34 N8 C33 C32 167(2) . . . . ?
C34 N8 C29 C28 179(2) . . . . ?
C34 N8 C31 C30 163(2) . . . . ?
N9 C44 C45 N10 3(3) . . . . ?
N9 C46 C47 N10 14(4) . . . . ?
N9 C41 C39 C38 99(2) . . . . ?
N9 C41 C39 C40 -86(2) . . . . ?
N8 C33 C32 N7 23(3) . . . . ?
N8 C29 C28 N7 12(3) . . . . ?
C44 N9 C46 C47 -69(3) . . . . ?
C44 N9 C42 C43 55(3) . . . . ?
C44 N9 C41 C39 180(2) . . . . ?
N2 C7 C8 C9 99(2) . . . . ?
N2 C7 C8 C13 -82(3) . . . . ?
N2 C2 C1 N1 24(3) . . . . ?
C38 C37 C54 N11 -107(3) . . . . ?
N10 C43 C42 N9 10(3) . . . . ?
C36 C35 C34 N8 -87(3) . . . . ?
C36 C35 C40 C39 4(2) . . . . ?
C36 C37 C54 N11 98(3) . . . . ?
C33 N8 C29 C28 51(3) . . . . ?
C33 N8 C31 C30 -66(3) . . . . ?
C29 N8 C33 C32 -73(3) . . . . ?
C29 N8 C31 C30 50(3) . . . . ?
C43 N10 C45 C44 58(3) . . . . ?
C43 N10 C47 C46 -66(3) . . . . ?
C46 N9 C44 C45 54(2) . . . . ?
C46 N9 C42 C43 -58(3) . . . . ?
C46 N9 C41 C39 -68(3) . . . . ?
C5 N1 C3 C4 -73(3) . . . . ?
C5 N1 C1 C2 39(3) . . . . ?
C26 N5 C21 C12 -178(2) . . . . ?
C26 N5 C22 C23 -65(3) . . . . ?
C26 N5 C24 C25 47(3) . . . . ?
C6 N2 C7 C8 59(3) . . . . ?
C6 N2 C2 C1 -77(3) . . . . ?
C6 N2 C4 C3 42(3) . . . . ?
C45 N10 C43 C42 -69(3) . . . . ?
C45 N10 C47 C46 55(3) . . . . ?
C3 N1 C5 C6 54(2) . . . . ?
C3 N1 C1 C2 -71(3) . . . . ?
C7 N2 C6 C5 170.4(19) . . . . ?
C7 N2 C2 C1 170(3) . . . . ?
C7 N2 C4 C3 169(3) . . . . ?
C7 C8 C13 C12 -178.8(18) . . . . ?
C37 C38 C39 C41 -180(2) . . . . ?
C37 C38 C39 C40 4.9(19) . . . . ?
C14 N3 C17 C18 177(3) . . . . ?
C14 N3 C15 C16 -154(3) . . . . ?
C14 N3 C19 C20 -170(3) . . . . ?
C32 N7 C30 C31 54(3) . . . . ?
C32 N7 C28 C29 -62(3) . . . . ?
C2 N2 C6 C5 61(2) . . . . ?
C2 N2 C7 C8 170(2) . . . . ?
C2 N2 C4 C3 -75(3) . . . . ?
C42 N9 C44 C45 -62(3) . . . . ?
C42 N9 C46 C47 49(3) . . . . ?
C42 N9 C41 C39 60(3) . . . . ?
C27 N6 C25 C24 -62(3) . . . . ?
C54 N11 C57 C58 -179(3) . . . . ?
C54 N11 C59 C60 176(3) . . . . ?
C54 N11 C55 C56 174(2) . . . . ?
C41 N9 C44 C45 178(2) . . . . ?
C41 N9 C46 C47 179(2) . . . . ?
C41 N9 C42 C43 169(2) . . . . ?
C18 N4 C20 C19 72(4) . . . . ?
C24 N5 C21 C12 59(3) . . . . ?
C24 N5 C22 C23 45(3) . . . . ?
C24 N5 C26 C27 -60(3) . . . . ?
C25 N6 C27 C26 49(3) . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C8 C9 C10 C14 -174(2) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C13 C12 C21 174.9(18) . . . . ?
C8 C13 C12 C11 0.0 . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C12 C11 C10 C14 174(2) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C10 C9 C8 C7 178.8(18) . . . . ?
C10 C9 C8 C13 0.0 . . . . ?
C17 N3 C14 C10 174(3) . . . . ?
C17 N3 C15 C16 84(3) . . . . ?
C17 N3 C19 C20 -55(3) . . . . ?
C17 C18 N4 C16 48(5) . . . . ?
C17 C18 N4 C20 -57(4) . . . . ?
C57 N11 C54 C37 -178(3) . . . . ?
C57 N11 C59 C60 66(3) . . . . ?
C57 N11 C55 C56 -71(3) . . . . ?
C57 C58 N12 C60 61(3) . . . . ?
C57 C58 N12 C56 -51(4) . . . . ?
C47 N10 C43 C42 57(3) . . . . ?
C47 N10 C45 C44 -66(3) . . . . ?
C15 N3 C14 C10 55(4) . . . . ?
C15 N3 C17 C18 -53(4) . . . . ?
C15 N3 C19 C20 59(3) . . . . ?
C15 C16 N4 C18 -27(5) . . . . ?
C15 C16 N4 C20 82(3) . . . . ?
C59 N11 C54 C37 70(3) . . . . ?
C59 N11 C57 C58 -69(3) . . . . ?
C59 N11 C55 C56 58(3) . . . . ?
C59 C60 N12 C58 -68(4) . . . . ?
C59 C60 N12 C56 53(4) . . . . ?
C4 N2 C6 C5 -59(3) . . . . ?
C4 N2 C7 C8 -71(3) . . . . ?
C4 N2 C2 C1 47(3) . . . . ?
C1 N1 C5 C6 -58(3) . . . . ?
C1 N1 C3 C4 44(3) . . . . ?
C19 N3 C14 C10 -72(3) . . . . ?
C19 N3 C17 C18 68(4) . . . . ?
C19 N3 C15 C16 -34(4) . . . . ?
C31 N8 C33 C32 40(3) . . . . ?
C31 N8 C29 C28 -63(3) . . . . ?
C28 N7 C30 C31 -70(2) . . . . ?
C28 N7 C32 C33 40(3) . . . . ?
C55 N11 C54 C37 -56(3) . . . . ?
C55 N11 C57 C58 66(3) . . . . ?
C55 N11 C59 C60 -67(3) . . . . ?
C55 C56 N12 C58 48(4) . . . . ?
C55 C56 N12 C60 -65(4) . . . . ?
C16 N4 C20 C19 -60(4) . . . . ?
N4 C18 C17 N3 -1(5) . . . . ?
C40 C35 C34 N8 102(2) . . . . ?
C40 C35 C36 C37 -13(4) . . . . ?
C39 C38 C37 C36 -10(3) . . . . ?
C39 C38 C37 C54 -169.1(18) . . . . ?

_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 -0.775 -0.978 -0.692 1543.1 485.8 '6 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.872(6)
2 0.128(6)

# start Validation Reply Form
_vrf_PLAT342_cu_20240308_zm_ngd_lzz_28_0m 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03803 Ang.  
RESPONSE: Quality of the data is not enough to get good bond length parameters.
;
_vrf_PLAT987_cu_20240308_zm_ngd_lzz_28_0m 
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Non-zero Flack value determined to be from anomalous scattering 
from twin component.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2355301'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong LU'
;Nanjing Tech University
China
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_audit_creation_date             2024-02-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C27 H45 Br Cl4 Cu4 N6 S4 W, C27 H44 Br Cl4 Cu4 N6 S4 W, 6(C2 H6 O S)'
_chemical_formula_sum            'C66 H125 Br2 Cl8 Cu8 N12 O6 S14 W2'
_chemical_formula_weight         2951.05
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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'
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'
W W -5.4734 5.5774 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.3261(7)
_cell_length_b                   13.5698(8)
_cell_length_c                   33.110(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.112(3)
_cell_angle_gamma                90
_cell_volume                     5088.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      68.17
_cell_measurement_theta_min      3.52
_shelx_estimated_absorpt_T_max   0.271
_shelx_estimated_absorpt_T_min   0.202
_exptl_absorpt_coefficient_mu    11.766
_exptl_absorpt_correction_T_max  0.190
_exptl_absorpt_correction_T_min  0.175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1238 before and 0.0765 after correction.
The Ratio of minimum to maximum transmission is 0.5136.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2926
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            58436
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.290
_diffrn_reflns_theta_min         3.520
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_full    0.952
_reflns_Friedel_fraction_max     0.947
_reflns_number_gt                16772
_reflns_number_total             18050
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.184
_refine_diff_density_min         -2.053
_refine_diff_density_rms         0.172
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.023(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         18050
_refine_ls_number_restraints     1037
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0982P)²+4.2915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1390
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.977(11)
 0.023(11)
2. 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
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 0.04 and sigma
for terminal atoms of 0.08 within 2A
5. Same fragment restrains
{S101, O101, C101, C102} sigma for 1-2: 0.02, 1-3: 0.04
as in
{S102, O102, C103, C104}
{S101, O101, C101, C102} sigma for 1-2: 0.02, 1-3: 0.04
as in
{S104, O104, C107, C108}
{S101, O101, C101, C102} sigma for 1-2: 0.02, 1-3: 0.04
as in
{S105, O105, C109, C110}
{S101, O101, C101, C102} sigma for 1-2: 0.02, 1-3: 0.04
as in
{S103, O103, C105, C106}
{S101, O101, C101, C102} sigma for 1-2: 0.02, 1-3: 0.04
as in
{S106, O106, C111, C112}
6.a Riding coordinates:
 C104(H10J,H10K,H10L), C109(H10Y,H,HA), C110(H11A,H11B,H11C)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B),
  C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C31(H31A,H31B), C32(H32A,H32B),
 C33(H33A,H33B), C34(H34A,H34B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B),
  C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,
 H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B),
 C53(H53A,H53B), C54(H54A,H54B)
6.c Me refined with riding coordinates:
 C101(H10A,H10B,H10C), C102(H10D,H10E,H10F), C103(H10G,H10H,H10I), C105(H10M,
 H10N,H10O), C106(H10P,H10Q,H10R), C107(H10S,H10T,H10U), C108(H10V,H10W,H10X),
 C111(H11D,H11E,H11F), C112(H11G,H11H,H11I)
6.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C13(H13), C30(H30), C36(H36), C38(H38), C40(H40)
;
_atom_sites_solution_hydrogens   mixed
_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
W1 W 0.60803(5) -0.07828(4) 0.63707(2) 0.03498(14) Uani 1 1 d . U . . .
Cu5 Cu 0.73367(17) 0.03912(13) 0.58765(6) 0.0405(4) Uani 1 1 d . U . . .
Cu6 Cu 0.61310(17) -0.22865(13) 0.58307(6) 0.0410(4) Uani 1 1 d . U . . .
Cu7 Cu 0.4707(3) -0.1651(3) 0.69058(7) 0.0807(9) Uani 1 1 d . U . . .
Cu8 Cu 0.39275(18) -0.02152(15) 0.61075(7) 0.0511(5) Uani 1 1 d . U . . .
Cl Cl 0.6266(3) -0.40005(18) 0.58132(9) 0.0416(6) Uani 1 1 d . U . . .
Cl00 Cl 0.7733(2) 0.11016(18) 0.52633(8) 0.0338(5) Uani 1 1 d . U . . .
Cl1 Cl 0.2703(2) 0.00344(17) 0.55656(7) 0.0285(5) Uani 1 1 d . U . . .
Cl5 Cl 0.4018(5) -0.2702(4) 0.73497(11) 0.0771(14) Uani 1 1 d . U . . .
Br6 Br 0.29272(19) -0.01271(16) 0.68122(7) 0.0779(5) Uani 1 1 d . U . . .
S5 S 0.5596(3) 0.0763(2) 0.61955(10) 0.0425(6) Uani 1 1 d . U . . .
S6 S 0.7663(3) -0.1257(2) 0.60130(9) 0.0383(6) Uani 1 1 d . U . . .
S7 S 0.4562(3) -0.1809(2) 0.62165(9) 0.0391(6) Uani 1 1 d . U . . .
S8 S 0.6419(3) -0.0853(3) 0.70169(10) 0.0538(8) Uani 1 1 d . U . . .
N1 N 0.8789(9) 0.1125(7) 0.6236(3) 0.0363(19) Uani 1 1 d . U . . .
N2 N 1.0525(9) 0.1949(7) 0.6620(3) 0.0368(19) Uani 1 1 d . U . . .
N3 N 1.4644(8) 0.3282(7) 0.5561(3) 0.0357(19) Uani 1 1 d . U . . .
N4 N 1.4276(9) 0.2997(7) 0.4803(3) 0.038(2) Uani 1 1 d . U . . .
N5 N 1.1597(9) 0.6507(8) 0.6347(3) 0.038(2) Uani 1 1 d . U . . .
N6 N 1.0321(11) 0.7528(8) 0.5876(3) 0.048(2) Uani 1 1 d . U . . .
C1 C 0.8918(12) 0.0674(10) 0.6638(4) 0.044(3) Uani 1 1 d . U . . .
H1A H 0.897903 -0.004988 0.660912 0.053 Uiso 1 1 calc R U . . .
H1B H 0.820664 0.081982 0.680110 0.053 Uiso 1 1 calc R U . . .
C2 C 1.0037(13) 0.1070(9) 0.6864(4) 0.043(3) Uani 1 1 d . U . . .
H2A H 0.982425 0.128450 0.714051 0.051 Uiso 1 1 calc R U . . .
H2B H 1.064016 0.054442 0.688503 0.051 Uiso 1 1 calc R U . . .
C3 C 0.9938(11) 0.0989(10) 0.6016(4) 0.042(3) Uani 1 1 d . U . . .
H3A H 0.984573 0.121165 0.573246 0.051 Uiso 1 1 calc R U . . .
H3B H 1.014575 0.028064 0.601167 0.051 Uiso 1 1 calc R U . . .
C4 C 1.0933(11) 0.1568(10) 0.6215(4) 0.038(2) Uani 1 1 d . U . . .
H4A H 1.162980 0.113695 0.625251 0.046 Uiso 1 1 calc R U . . .
H4B H 1.116480 0.212713 0.604068 0.046 Uiso 1 1 calc R U . . .
C5 C 0.8580(13) 0.2167(10) 0.6288(5) 0.048(3) Uani 1 1 d . U . . .
H5A H 0.781249 0.226207 0.642564 0.058 Uiso 1 1 calc R U . . .
H5B H 0.852984 0.248533 0.601990 0.058 Uiso 1 1 calc R U . . .
C6 C 0.9545(12) 0.2665(9) 0.6535(4) 0.044(3) Uani 1 1 d . U . . .
H6A H 0.985956 0.323696 0.638337 0.053 Uiso 1 1 calc R U . . .
H6B H 0.921322 0.290871 0.679226 0.053 Uiso 1 1 calc R U . . .
C7 C 1.1513(11) 0.2355(9) 0.6868(4) 0.040(2) Uani 1 1 d . U . . .
H7A H 1.205758 0.180956 0.693773 0.048 Uiso 1 1 calc R U . . .
H7B H 1.118344 0.261232 0.712416 0.048 Uiso 1 1 calc R U . . .
C8 C 1.2219(11) 0.3168(8) 0.6668(3) 0.036(2) Uani 1 1 d . U . . .
C9 C 1.3195(11) 0.2932(8) 0.6431(3) 0.034(2) Uani 1 1 d . U . . .
H9 H 1.339100 0.226111 0.638444 0.041 Uiso 1 1 calc R U . . .
C10 C 1.3892(11) 0.3685(9) 0.6258(4) 0.038(2) Uani 1 1 d . U . . .
C11 C 1.3611(11) 0.4668(9) 0.6336(4) 0.039(2) Uani 1 1 d . U . . .
H11 H 1.409881 0.517833 0.623341 0.047 Uiso 1 1 calc R U . . .
C12 C 1.2606(12) 0.4906(9) 0.6566(4) 0.038(2) Uani 1 1 d . U . . .
C13 C 1.1925(10) 0.4163(9) 0.6725(3) 0.038(2) Uani 1 1 d . U . . .
H13 H 1.124185 0.432618 0.687727 0.046 Uiso 1 1 calc R U . . .
C14 C 1.2348(12) 0.5950(9) 0.6655(4) 0.044(3) Uani 1 1 d . U . . .
H14A H 1.310873 0.630258 0.668442 0.053 Uiso 1 1 calc R U . . .
H14B H 1.194248 0.598221 0.691933 0.053 Uiso 1 1 calc R U . . .
C15 C 1.0367(12) 0.6077(9) 0.6332(4) 0.043(3) Uani 1 1 d . U . . .
H15A H 0.999434 0.611300 0.660185 0.052 Uiso 1 1 calc R U . . .
H15B H 1.039800 0.537803 0.624737 0.052 Uiso 1 1 calc R U . . .
C16 C 0.9654(13) 0.6688(10) 0.6024(5) 0.052(3) Uani 1 1 d . U . . .
H16A H 0.943154 0.626211 0.579347 0.063 Uiso 1 1 calc R U . . .
H16B H 0.891864 0.692364 0.615303 0.063 Uiso 1 1 calc R U . . .
C17 C 1.2108(13) 0.6476(10) 0.5932(4) 0.046(3) Uani 1 1 d . U . . .
H17A H 1.209165 0.579459 0.582600 0.056 Uiso 1 1 calc R U . . .
H17B H 1.293734 0.670683 0.593698 0.056 Uiso 1 1 calc R U . . .
C18 C 1.1353(17) 0.7155(13) 0.5666(5) 0.065(4) Uani 1 1 d . U . . .
H18A H 1.184133 0.771807 0.557512 0.078 Uiso 1 1 calc R U . . .
H18B H 1.109484 0.678733 0.542332 0.078 Uiso 1 1 calc R U . . .
C19 C 1.1519(11) 0.7553(9) 0.6498(4) 0.041(2) Uani 1 1 d . U . . .
H19A H 1.231652 0.785148 0.650628 0.050 Uiso 1 1 calc R U . . .
H19B H 1.119065 0.756148 0.677481 0.050 Uiso 1 1 calc R U . . .
C20 C 1.0722(14) 0.8144(10) 0.6214(5) 0.054(3) Uani 1 1 d . U . . .
H20A H 1.002919 0.839119 0.636537 0.065 Uiso 1 1 calc R U . . .
H20B H 1.116062 0.871922 0.610833 0.065 Uiso 1 1 calc R U . . .
C21 C 1.4954(11) 0.3438(9) 0.6006(3) 0.037(2) Uani 1 1 d . U . . .
H21A H 1.532548 0.283056 0.611267 0.044 Uiso 1 1 calc R U . . .
H21B H 1.553758 0.397795 0.602828 0.044 Uiso 1 1 calc R U . . .
C22 C 1.3816(15) 0.2452(11) 0.5499(4) 0.053(3) Uani 1 1 d . U . . .
H22A H 1.310578 0.254425 0.566869 0.063 Uiso 1 1 calc R U . . .
H22B H 1.419853 0.182502 0.557762 0.063 Uiso 1 1 calc R U . . .
C23 C 1.3460(14) 0.2417(11) 0.5049(4) 0.053(3) Uani 1 1 d . U . . .
H23A H 1.346154 0.172506 0.495512 0.064 Uiso 1 1 calc R U . . .
H23B H 1.265003 0.268011 0.501725 0.064 Uiso 1 1 calc R U . . .
C24 C 1.4076(14) 0.4172(10) 0.5376(4) 0.049(3) Uani 1 1 d . U . . .
H24A H 1.452553 0.477151 0.544877 0.058 Uiso 1 1 calc R U . . .
H24B H 1.325913 0.424458 0.547771 0.058 Uiso 1 1 calc R U . . .
C25 C 1.4062(14) 0.4039(10) 0.4913(4) 0.047(3) Uani 1 1 d . U . . .
H25A H 1.328742 0.425015 0.480397 0.057 Uiso 1 1 calc R U . . .
H25B H 1.467945 0.445892 0.479002 0.057 Uiso 1 1 calc R U . . .
C26 C 1.5789(13) 0.3097(13) 0.5341(5) 0.054(3) Uani 1 1 d . U . . .
H26A H 1.625738 0.258947 0.548437 0.065 Uiso 1 1 calc R U . . .
H26B H 1.626066 0.371011 0.532802 0.065 Uiso 1 1 calc R U . . .
C27 C 1.5480(12) 0.2735(12) 0.4905(4) 0.050(3) Uani 1 1 d . U . . .
H27A H 1.602734 0.304078 0.470821 0.060 Uiso 1 1 calc R U . . .
H27B H 1.557716 0.201110 0.488865 0.060 Uiso 1 1 calc R U . . .
W2 W 0.10746(4) 1.07899(3) 0.86314(2) 0.03408(13) Uani 1 1 d . U . . .
Cu1 Cu 0.23390(16) 0.96147(13) 0.91235(6) 0.0394(4) Uani 1 1 d . U . . .
Cu2 Cu 0.11283(17) 1.22915(13) 0.91718(6) 0.0397(4) Uani 1 1 d . U . . .
Cu3 Cu -0.10750(18) 1.02210(15) 0.88956(7) 0.0491(5) Uani 1 1 d . U . . .
Cu4 Cu -0.0287(3) 1.1667(2) 0.80940(7) 0.0734(8) Uani 1 1 d . U . . .
Cl0A Cl -0.2300(2) 0.99693(17) 0.94357(7) 0.0267(4) Uani 1 1 d . U . . .
Cl2 Cl 0.1255(3) 1.39991(18) 0.91932(9) 0.0425(6) Uani 1 1 d . U . . .
Cl3 Cl 0.2740(2) 0.89010(18) 0.97363(8) 0.0326(5) Uani 1 1 d . U . . .
Cl4 Cl -0.0978(4) 1.2725(4) 0.76492(10) 0.0691(12) Uani 1 1 d . U . . .
Br09 Br -0.20675(18) 1.01404(15) 0.81843(7) 0.0743(5) Uani 1 1 d . U . . .
S1 S 0.0598(3) 0.9245(2) 0.88073(10) 0.0413(6) Uani 1 1 d . U . . .
S2 S -0.0444(3) 1.1817(2) 0.87847(9) 0.0380(6) Uani 1 1 d . U . . .
S3 S 0.2658(3) 1.1263(2) 0.89896(9) 0.0375(6) Uani 1 1 d . U . . .
S4 S 0.1413(3) 1.0862(3) 0.79799(10) 0.0495(7) Uani 1 1 d . U . . .
N7 N 0.3788(9) 0.8885(7) 0.8760(3) 0.0349(19) Uani 1 1 d . U . . .
N8 N 0.5509(9) 0.8063(7) 0.8375(3) 0.037(2) Uani 1 1 d . U . . .
N9 N 0.9282(9) 0.7008(7) 1.0197(3) 0.039(2) Uani 1 1 d . U . . .
N10 N 0.9647(9) 0.6722(7) 0.9439(3) 0.0364(19) Uani 1 1 d . U . . .
N11 N 0.5308(11) 0.2488(9) 0.9122(4) 0.049(2) Uani 1 1 d . U . . .
N12 N 0.6601(9) 0.3503(7) 0.8647(3) 0.036(2) Uani 1 1 d . U . . .
C28 C 0.6344(16) 0.2851(12) 0.9335(5) 0.061(4) Uani 1 1 d . U . . .
H28A H 0.682766 0.228503 0.942558 0.073 Uiso 1 1 calc R U . . .
H28B H 0.608955 0.321970 0.957791 0.073 Uiso 1 1 calc R U . . .
C29 C 0.7105(12) 0.3533(10) 0.9065(4) 0.045(3) Uani 1 1 d . U . . .
H29A H 0.708824 0.421575 0.917054 0.054 Uiso 1 1 calc R U . . .
H29B H 0.793386 0.330276 0.906285 0.054 Uiso 1 1 calc R U . . .
C30 C 0.4629(14) 0.3327(11) 0.8974(5) 0.054(3) Uani 1 1 d . U . . .
H30 H 0.384668 0.348324 0.905513 0.065 Uiso 1 1 calc R U . . .
C31 C 0.5361(12) 0.3927(9) 0.8665(4) 0.043(3) Uani 1 1 d . U . . .
H31A H 0.498548 0.389079 0.839517 0.052 Uiso 1 1 calc R U . . .
H31B H 0.539292 0.462716 0.874827 0.052 Uiso 1 1 calc R U . . .
C32 C 0.5686(15) 0.1865(10) 0.8787(5) 0.054(3) Uani 1 1 d . U . . .
H32A H 0.498536 0.163429 0.863502 0.065 Uiso 1 1 calc R U . . .
H32B H 0.610401 0.127939 0.889398 0.065 Uiso 1 1 calc R U . . .
C33 C 0.6519(12) 0.2442(9) 0.8498(4) 0.042(3) Uani 1 1 d . U . . .
H33A H 0.731289 0.213605 0.849759 0.050 Uiso 1 1 calc R U . . .
H33B H 0.620255 0.242604 0.821967 0.050 Uiso 1 1 calc R U . . .
C34 C 0.7317(12) 0.4048(9) 0.8346(4) 0.043(3) Uani 1 1 d . U . . .
H34A H 0.807733 0.369652 0.831445 0.052 Uiso 1 1 calc R U . . .
H34B H 0.690205 0.401084 0.808259 0.052 Uiso 1 1 calc R U . . .
C35 C 0.7581(11) 0.5099(9) 0.8428(4) 0.038(2) Uani 1 1 d . U . . .
C36 C 0.8602(11) 0.5350(9) 0.8660(4) 0.039(2) Uani 1 1 d . U . . .
H36 H 0.908971 0.483787 0.876282 0.047 Uiso 1 1 calc R U . . .
C37 C 0.8894(11) 0.6308(9) 0.8739(4) 0.036(2) Uani 1 1 d . U . . .
C38 C 0.8205(11) 0.7068(9) 0.8562(4) 0.037(2) Uani 1 1 d . U . . .
H38 H 0.842487 0.773703 0.860087 0.045 Uiso 1 1 calc R U . . .
C39 C 0.7190(11) 0.6840(9) 0.8328(4) 0.037(2) Uani 1 1 d . U . . .
C40 C 0.6923(10) 0.5846(9) 0.8271(3) 0.038(2) Uani 1 1 d . U . . .
H40 H 0.624777 0.568156 0.811405 0.046 Uiso 1 1 calc R U . . .
C41 C 0.6518(11) 0.7646(9) 0.8128(4) 0.038(2) Uani 1 1 d . U . . .
H41A H 0.619563 0.739480 0.786950 0.045 Uiso 1 1 calc R U . . .
H41B H 0.707173 0.818803 0.806301 0.045 Uiso 1 1 calc R U . . .
C42 C 0.4542(11) 0.7339(9) 0.8455(4) 0.041(3) Uani 1 1 d . U . . .
H42A H 0.486268 0.676095 0.860115 0.050 Uiso 1 1 calc R U . . .
H42B H 0.420023 0.710902 0.819676 0.050 Uiso 1 1 calc R U . . .
C43 C 0.3582(12) 0.7837(9) 0.8711(4) 0.044(3) Uani 1 1 d . U . . .
H43A H 0.280454 0.773595 0.858039 0.053 Uiso 1 1 calc R U . . .
H43B H 0.355689 0.752179 0.898057 0.053 Uiso 1 1 calc R U . . .
C44 C 0.5937(11) 0.8447(9) 0.8783(4) 0.038(2) Uani 1 1 d . U . . .
H44A H 0.662446 0.888851 0.874550 0.046 Uiso 1 1 calc R U . . .
H44B H 0.618335 0.789012 0.895730 0.046 Uiso 1 1 calc R U . . .
C45 C 0.4915(11) 0.9017(10) 0.8984(4) 0.043(3) Uani 1 1 d . U . . .
H45A H 0.481530 0.878140 0.926523 0.052 Uiso 1 1 calc R U . . .
H45B H 0.511512 0.972673 0.899469 0.052 Uiso 1 1 calc R U . . .
C46 C 0.5009(13) 0.8932(9) 0.8136(4) 0.042(3) Uani 1 1 d . U . . .
H46A H 0.477636 0.871429 0.786202 0.051 Uiso 1 1 calc R U . . .
H46B H 0.561420 0.945440 0.810962 0.051 Uiso 1 1 calc R U . . .
C47 C 0.3929(11) 0.9333(10) 0.8362(4) 0.042(3) Uani 1 1 d . U . . .
H47A H 0.401122 1.005506 0.839393 0.051 Uiso 1 1 calc R U . . .
H47B H 0.321096 0.920585 0.819964 0.051 Uiso 1 1 calc R U . . .
C48 C 0.9944(11) 0.6566(9) 0.8994(3) 0.036(2) Uani 1 1 d . U . . .
H48A H 1.030741 0.717614 0.888689 0.043 Uiso 1 1 calc R U . . .
H48B H 1.053583 0.603207 0.897208 0.043 Uiso 1 1 calc R U . . .
C49 C 0.9089(14) 0.5825(10) 0.9622(4) 0.049(3) Uani 1 1 d . U . . .
H49A H 0.955048 0.523014 0.955081 0.059 Uiso 1 1 calc R U . . .
H49B H 0.827583 0.574211 0.951686 0.059 Uiso 1 1 calc R U . . .
C50 C 0.9064(14) 0.5959(9) 1.0084(4) 0.047(3) Uani 1 1 d . U . . .
H50A H 0.828550 0.575025 1.018948 0.057 Uiso 1 1 calc R U . . .
H50B H 0.967574 0.553671 1.020965 0.057 Uiso 1 1 calc R U . . .
C51 C 0.8830(14) 0.7553(10) 0.9498(4) 0.049(3) Uani 1 1 d . U . . .
H51A H 0.812483 0.746922 0.932376 0.059 Uiso 1 1 calc R U . . .
H51B H 0.922170 0.817892 0.942306 0.059 Uiso 1 1 calc R U . . .
C52 C 0.8456(14) 0.7582(12) 0.9949(4) 0.054(3) Uani 1 1 d . U . . .
H52A H 0.844251 0.827354 1.004454 0.065 Uiso 1 1 calc R U . . .
H52B H 0.764992 0.730836 0.997767 0.065 Uiso 1 1 calc R U . . .
C53 C 1.0782(12) 0.6905(13) 0.9660(4) 0.052(3) Uani 1 1 d . U . . .
H53A H 1.124934 0.741575 0.951900 0.062 Uiso 1 1 calc R U . . .
H53B H 1.125593 0.629224 0.967151 0.062 Uiso 1 1 calc R U . . .
C54 C 1.0480(13) 0.7252(13) 1.0092(5) 0.055(3) Uani 1 1 d . U . . .
H54A H 1.102641 0.693748 1.028649 0.066 Uiso 1 1 calc R U . . .
H54B H 1.059008 0.797480 1.011011 0.066 Uiso 1 1 calc R U . . .
S101 S 0.9780(4) 0.9434(3) 0.46033(12) 0.0596(9) Uani 1 1 d D U . . .
O101 O 0.9054(12) 0.8804(12) 0.4335(4) 0.084(4) Uani 1 1 d D U . . .
C101 C 1.1304(13) 0.9135(17) 0.4533(6) 0.079(5) Uani 1 1 d D U . . .
H10A H 1.179038 0.954979 0.470918 0.119 Uiso 1 1 calc R U . . .
H10B H 1.143385 0.844031 0.459948 0.119 Uiso 1 1 calc R U . . .
H10C H 1.152201 0.925245 0.425037 0.119 Uiso 1 1 calc R U . . .
C102 C 0.9658(16) 0.8924(14) 0.5099(4) 0.067(4) Uani 1 1 d D U . . .
H10D H 1.012727 0.931843 0.528882 0.101 Uiso 1 1 calc R U . . .
H10E H 0.882919 0.892884 0.518331 0.101 Uiso 1 1 calc R U . . .
H10F H 0.995221 0.824456 0.509810 0.101 Uiso 1 1 calc R U . . .
S102 S 0.7406(11) 0.5061(7) 0.6741(3) 0.150(4) Uani 1 1 d D U . . .
O102 O 0.779(4) 0.431(2) 0.6503(7) 0.28(2) Uani 1 1 d D U . . .
C103 C 0.680(5) 0.621(2) 0.6865(13) 0.21(2) Uani 1 1 d D U . . .
H10G H 0.677726 0.628029 0.715919 0.309 Uiso 1 1 calc R U . . .
H10H H 0.729423 0.673367 0.674988 0.309 Uiso 1 1 calc R U . . .
H10I H 0.600166 0.625751 0.675477 0.309 Uiso 1 1 calc R U . . .
C104 C 0.785(3) 0.491(2) 0.7264(6) 0.135(11) Uani 1 1 d D U . . .
H10J H 0.813889 0.423015 0.733555 0.203 Uiso 1 1 d R U . . .
H10K H 0.716259 0.494665 0.740255 0.203 Uiso 1 1 d R U . . .
H10L H 0.855039 0.538545 0.737355 0.203 Uiso 1 1 d R U . . .
S103 S 0.9676(5) 0.7608(4) 0.75986(13) 0.0778(13) Uani 1 1 d D U . . .
O103 O 0.9960(15) 0.6852(10) 0.7286(4) 0.090(4) Uani 1 1 d D U . . .
C105 C 0.954(2) 0.8770(15) 0.7350(7) 0.101(7) Uani 1 1 d D U . . .
H10M H 0.934998 0.928021 0.754919 0.151 Uiso 1 1 calc R U . . .
H10N H 1.028161 0.893262 0.721551 0.151 Uiso 1 1 calc R U . . .
H10O H 0.890221 0.873357 0.714894 0.151 Uiso 1 1 calc R U . . .
C106 C 1.101(2) 0.782(2) 0.7865(7) 0.123(10) Uani 1 1 d D U . . .
H10P H 1.087643 0.830866 0.807671 0.185 Uiso 1 1 calc R U . . .
H10Q H 1.127467 0.719757 0.798924 0.185 Uiso 1 1 calc R U . . .
H10R H 1.161383 0.805443 0.767829 0.185 Uiso 1 1 calc R U . . .
S104 S 0.4687(5) 0.2385(4) 0.74006(13) 0.0791(13) Uani 1 1 d D U . . .
O104 O 0.4963(15) 0.3142(10) 0.7714(4) 0.091(4) Uani 1 1 d D U . . .
C107 C 0.454(2) 0.1228(14) 0.7650(7) 0.098(7) Uani 1 1 d D U . . .
H10S H 0.435867 0.071477 0.745118 0.147 Uiso 1 1 calc R U . . .
H10T H 0.528165 0.106572 0.778832 0.147 Uiso 1 1 calc R U . . .
H10U H 0.390068 0.126599 0.784841 0.147 Uiso 1 1 calc R U . . .
C108 C 0.605(2) 0.216(2) 0.7147(7) 0.128(11) Uani 1 1 d D U . . .
H10V H 0.592521 0.166142 0.693559 0.192 Uiso 1 1 calc R U . . .
H10W H 0.633350 0.276950 0.702457 0.192 Uiso 1 1 calc R U . . .
H10X H 0.663357 0.191405 0.734126 0.192 Uiso 1 1 calc R U . . .
S105 S 0.2387(11) 0.4959(7) 0.8257(3) 0.144(3) Uani 1 1 d D U . . .
O105 O 0.272(4) 0.575(2) 0.8481(7) 0.27(2) Uani 1 1 d D U . . .
C109 C 0.179(4) 0.381(2) 0.8141(12) 0.177(17) Uani 1 1 d D U . . .
H10Y H 0.240739 0.328735 0.807481 0.265 Uiso 1 1 d R U . . .
H H 0.126119 0.391595 0.792230 0.265 Uiso 1 1 d R U . . .
HA H 0.133529 0.358625 0.836531 0.265 Uiso 1 1 d R U . . .
C110 C 0.293(3) 0.5081(19) 0.7744(6) 0.125(10) Uani 1 1 d D U . . .
H11A H 0.228643 0.505540 0.754967 0.187 Uiso 1 1 d R U . . .
H11B H 0.331383 0.572070 0.768637 0.187 Uiso 1 1 d R U . . .
H11C H 0.352903 0.460460 0.771707 0.187 Uiso 1 1 d R U . . .
S106 S 0.4775(4) 0.0574(3) 1.03971(11) 0.0568(9) Uani 1 1 d D U . . .
O106 O 0.4043(11) 0.1208(11) 1.0664(4) 0.080(4) Uani 1 1 d D U . . .
C111 C 0.6303(12) 0.0867(16) 1.0474(5) 0.071(4) Uani 1 1 d D U . . .
H11D H 0.679096 0.045148 1.029898 0.107 Uiso 1 1 calc R U . . .
H11E H 0.643889 0.156199 1.040813 0.107 Uiso 1 1 calc R U . . .
H11F H 0.651481 0.074802 1.075698 0.107 Uiso 1 1 calc R U . . .
C112 C 0.4675(15) 0.1095(15) 0.9901(4) 0.067(4) Uani 1 1 d D U . . .
H11G H 0.514660 0.070010 0.971264 0.100 Uiso 1 1 calc R U . . .
H11H H 0.384895 0.109716 0.981225 0.100 Uiso 1 1 calc R U . . .
H11I H 0.497578 0.177202 0.990541 0.100 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
W1 Cu5 2.6925(18) . ?
W1 Cu6 2.7139(19) . ?
W1 Cu7 2.638(2) . ?
W1 Cu8 2.700(2) . ?
W1 S5 2.244(3) . ?
W1 S6 2.244(3) . ?
W1 S7 2.271(3) . ?
W1 S8 2.175(3) . ?
Cu5 Cl00 2.293(3) . ?
Cu5 S5 2.294(3) . ?
Cu5 S6 2.311(3) . ?
Cu5 N1 2.259(11) . ?
Cu6 Cl 2.332(3) . ?
Cu6 S6 2.307(4) . ?
Cu6 S7 2.285(3) . ?
Cu6 N4 2.182(10) 2_746 ?
Cu7 Cl5 2.192(5) . ?
Cu7 Br6 2.905(4) . ?
Cu7 S7 2.298(4) . ?
Cu7 S8 2.250(5) . ?
Cu8 Cl1 2.290(3) . ?
Cu8 Br6 2.598(3) . ?
Cu8 S5 2.327(4) . ?
Cu8 S7 2.308(4) . ?
N1 C1 1.474(16) . ?
N1 C3 1.504(15) . ?
N1 C5 1.444(16) . ?
N2 C2 1.545(14) . ?
N2 C4 1.508(15) . ?
N2 C6 1.501(16) . ?
N2 C7 1.494(17) . ?
N3 C21 1.529(15) . ?
N3 C22 1.480(17) . ?
N3 C24 1.498(15) . ?
N3 C26 1.510(16) . ?
N4 C23 1.463(16) . ?
N4 C25 1.479(16) . ?
N4 C27 1.448(17) . ?
N5 C14 1.527(17) . ?
N5 C15 1.511(17) . ?
N5 C17 1.491(17) . ?
N5 C19 1.507(16) . ?
N6 C16 1.453(19) . ?
N6 C18 1.453(19) . ?
N6 C20 1.47(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.56(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.523(17) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.52(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.516(17) . ?
C8 C9 1.395(18) . ?
C8 C13 1.403(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.413(17) . ?
C10 C11 1.395(17) . ?
C10 C21 1.504(17) . ?
C11 H11 0.9500 . ?
C11 C12 1.408(18) . ?
C12 C13 1.375(18) . ?
C12 C14 1.477(17) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.541(19) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.53(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.53(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.542(19) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.545(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.56(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
W2 Cu1 2.6906(19) . ?
W2 Cu2 2.7124(19) . ?
W2 Cu3 2.701(2) . ?
W2 Cu4 2.637(2) . ?
W2 S1 2.242(3) . ?
W2 S2 2.272(3) . ?
W2 S3 2.242(3) . ?
W2 S4 2.194(3) . ?
Cu1 Cl3 2.293(3) . ?
Cu1 S1 2.286(4) . ?
Cu1 S3 2.309(3) . ?
Cu1 N7 2.265(10) . ?
Cu2 Cl2 2.323(3) . ?
Cu2 S2 2.285(4) . ?
Cu2 S3 2.306(3) . ?
Cu2 N9 2.176(11) 2_657 ?
Cu3 Cl0A 2.291(3) . ?
Cu3 Br09 2.610(3) . ?
Cu3 S1 2.331(4) . ?
Cu3 S2 2.310(4) . ?
Cu4 Cl4 2.199(4) . ?
Cu4 Br09 2.907(4) . ?
Cu4 S2 2.303(4) . ?
Cu4 S4 2.247(4) . ?
N7 C43 1.450(16) . ?
N7 C45 1.486(17) . ?
N7 C47 1.459(16) . ?
N8 C41 1.516(15) . ?
N8 C42 1.495(16) . ?
N8 C44 1.527(16) . ?
N8 C46 1.528(15) . ?
N9 C50 1.492(15) . ?
N9 C52 1.467(18) . ?
N9 C54 1.440(17) . ?
N10 C48 1.526(15) . ?
N10 C49 1.500(15) . ?
N10 C51 1.472(17) . ?
N10 C53 1.500(17) . ?
N11 C28 1.45(2) . ?
N11 C30 1.46(2) . ?
N11 C32 1.460(19) . ?
N12 C29 1.497(17) . ?
N12 C31 1.519(16) . ?
N12 C33 1.524(16) . ?
N12 C34 1.484(16) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.550(19) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30 0.9500 . ?
C30 C31 1.549(19) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.555(19) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.483(17) . ?
C35 C36 1.428(19) . ?
C35 C40 1.362(18) . ?
C36 H36 0.9500 . ?
C36 C37 1.366(18) . ?
C37 C38 1.420(17) . ?
C37 C48 1.499(18) . ?
C38 H38 0.9500 . ?
C38 C39 1.419(19) . ?
C39 C40 1.396(17) . ?
C39 C41 1.488(17) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.536(18) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.544(17) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.535(18) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.543(18) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.555(18) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.54(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
S101 O101 1.482(12) . ?
S101 C101 1.788(15) . ?
S101 C102 1.788(13) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
S102 O102 1.362(17) . ?
S102 C103 1.750(19) . ?
S102 C104 1.815(18) . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 1.0027 . ?
C104 H10K 0.9092 . ?
C104 H10L 1.0853 . ?
S103 O103 1.493(12) . ?
S103 C105 1.786(16) . ?
S103 C106 1.770(18) . ?
C105 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
C105 H10O 0.9800 . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C106 H10R 0.9800 . ?
S104 O104 1.493(13) . ?
S104 C107 1.783(16) . ?
S104 C108 1.784(18) . ?
C107 H10S 0.9800 . ?
C107 H10T 0.9800 . ?
C107 H10U 0.9800 . ?
C108 H10V 0.9800 . ?
C108 H10W 0.9800 . ?
C108 H10X 0.9800 . ?
S105 O105 1.355(16) . ?
S105 C109 1.740(18) . ?
S105 C110 1.816(18) . ?
C109 H10Y 1.0212 . ?
C109 H 0.9507 . ?
C109 HA 0.9537 . ?
C110 H11A 0.9745 . ?
C110 H11B 0.9888 . ?
C110 H11C 0.9392 . ?
S106 O106 1.485(11) . ?
S106 C111 1.794(14) . ?
S106 C112 1.793(13) . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu5 W1 Cu6 91.87(6) . . ?
Cu5 W1 Cu8 96.49(6) . . ?
Cu7 W1 Cu5 170.27(9) . . ?
Cu7 W1 Cu6 96.88(8) . . ?
Cu7 W1 Cu8 79.11(9) . . ?
Cu8 W1 Cu6 91.26(7) . . ?
S5 W1 Cu5 54.47(9) . . ?
S5 W1 Cu6 122.54(10) . . ?
S5 W1 Cu7 116.57(12) . . ?
S5 W1 Cu8 55.24(9) . . ?
S5 W1 S6 109.05(11) . . ?
S5 W1 S7 109.31(11) . . ?
S6 W1 Cu5 54.93(8) . . ?
S6 W1 Cu6 54.46(9) . . ?
S6 W1 Cu7 134.33(11) . . ?
S6 W1 Cu8 129.26(10) . . ?
S6 W1 S7 108.10(11) . . ?
S7 W1 Cu5 128.85(9) . . ?
S7 W1 Cu6 53.67(8) . . ?
S7 W1 Cu7 55.22(9) . . ?
S7 W1 Cu8 54.50(9) . . ?
S8 W1 Cu5 122.11(11) . . ?
S8 W1 Cu6 127.67(12) . . ?
S8 W1 Cu7 54.74(12) . . ?
S8 W1 Cu8 119.19(12) . . ?
S8 W1 S5 109.76(14) . . ?
S8 W1 S6 111.53(14) . . ?
S8 W1 S7 109.04(13) . . ?
Cl00 Cu5 W1 153.07(11) . . ?
Cl00 Cu5 S5 119.02(13) . . ?
Cl00 Cu5 S6 123.26(13) . . ?
S5 Cu5 W1 52.75(9) . . ?
S5 Cu5 S6 105.05(13) . . ?
S6 Cu5 W1 52.63(8) . . ?
N1 Cu5 W1 109.0(3) . . ?
N1 Cu5 Cl00 97.9(3) . . ?
N1 Cu5 S5 106.6(3) . . ?
N1 Cu5 S6 102.0(3) . . ?
Cl Cu6 W1 140.16(11) . . ?
S6 Cu6 W1 52.34(8) . . ?
S6 Cu6 Cl 124.14(14) . . ?
S7 Cu6 W1 53.20(8) . . ?
S7 Cu6 Cl 110.36(13) . . ?
S7 Cu6 S6 105.51(13) . . ?
N4 Cu6 W1 119.8(3) 2_746 . ?
N4 Cu6 Cl 99.5(3) 2_746 . ?
N4 Cu6 S6 107.6(3) 2_746 . ?
N4 Cu6 S7 108.9(3) 2_746 . ?
W1 Cu7 Br6 91.15(11) . . ?
Cl5 Cu7 W1 162.2(2) . . ?
Cl5 Cu7 Br6 106.7(2) . . ?
Cl5 Cu7 S7 125.48(18) . . ?
Cl5 Cu7 S8 120.7(2) . . ?
S7 Cu7 W1 54.25(9) . . ?
S7 Cu7 Br6 84.95(14) . . ?
S8 Cu7 W1 52.10(10) . . ?
S8 Cu7 Br6 105.80(17) . . ?
S8 Cu7 S7 105.49(15) . . ?
Cl1 Cu8 W1 147.14(12) . . ?
Cl1 Cu8 Br6 115.60(11) . . ?
Cl1 Cu8 S5 120.27(14) . . ?
Cl1 Cu8 S7 116.68(13) . . ?
Br6 Cu8 W1 96.79(9) . . ?
S5 Cu8 W1 52.38(9) . . ?
S5 Cu8 Br6 102.52(13) . . ?
S7 Cu8 W1 53.23(9) . . ?
S7 Cu8 Br6 92.22(12) . . ?
S7 Cu8 S5 105.22(13) . . ?
Cu8 Br6 Cu7 76.08(8) . . ?
W1 S5 Cu5 72.78(10) . . ?
W1 S5 Cu8 72.38(11) . . ?
Cu5 S5 Cu8 121.02(15) . . ?
W1 S6 Cu5 72.45(10) . . ?
W1 S6 Cu6 73.20(10) . . ?
Cu6 S6 Cu5 114.54(14) . . ?
W1 S7 Cu6 73.13(10) . . ?
W1 S7 Cu7 70.53(11) . . ?
W1 S7 Cu8 72.27(10) . . ?
Cu6 S7 Cu7 121.84(17) . . ?
Cu6 S7 Cu8 114.86(14) . . ?
Cu7 S7 Cu8 95.15(15) . . ?
W1 S8 Cu7 73.16(13) . . ?
C1 N1 Cu5 111.3(8) . . ?
C1 N1 C3 107.6(10) . . ?
C3 N1 Cu5 108.7(7) . . ?
C5 N1 Cu5 112.1(8) . . ?
C5 N1 C1 108.2(11) . . ?
C5 N1 C3 108.7(10) . . ?
C4 N2 C2 108.1(9) . . ?
C6 N2 C2 109.5(10) . . ?
C6 N2 C4 106.4(10) . . ?
C7 N2 C2 105.4(10) . . ?
C7 N2 C4 112.6(9) . . ?
C7 N2 C6 114.7(10) . . ?
C22 N3 C21 112.5(9) . . ?
C22 N3 C24 106.6(11) . . ?
C22 N3 C26 110.6(11) . . ?
C24 N3 C21 112.4(9) . . ?
C24 N3 C26 107.8(11) . . ?
C26 N3 C21 107.0(10) . . ?
C23 N4 Cu6 108.0(8) . 2_756 ?
C23 N4 C25 105.9(11) . . ?
C25 N4 Cu6 111.7(8) . 2_756 ?
C27 N4 Cu6 112.1(8) . 2_756 ?
C27 N4 C23 109.6(11) . . ?
C27 N4 C25 109.4(11) . . ?
C15 N5 C14 110.1(10) . . ?
C17 N5 C14 112.6(10) . . ?
C17 N5 C15 108.6(11) . . ?
C17 N5 C19 110.8(10) . . ?
C19 N5 C14 106.1(10) . . ?
C19 N5 C15 108.7(9) . . ?
C16 N6 C18 107.9(12) . . ?
C16 N6 C20 110.5(11) . . ?
C18 N6 C20 108.4(14) . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C2 111.7(10) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
N2 C2 C1 107.7(10) . . ?
N2 C2 H2A 110.2 . . ?
N2 C2 H2B 110.2 . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
N1 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
N1 C3 C4 111.5(10) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
N2 C4 C3 109.6(9) . . ?
N2 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
N1 C5 H5A 109.1 . . ?
N1 C5 H5B 109.1 . . ?
N1 C5 C6 112.5(11) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
N2 C6 C5 110.1(10) . . ?
N2 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 H7A 108.5 . . ?
N2 C7 H7B 108.5 . . ?
N2 C7 C8 115.0(10) . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
C9 C8 C7 119.9(10) . . ?
C9 C8 C13 119.0(11) . . ?
C13 C8 C7 121.1(11) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(11) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C21 120.7(11) . . ?
C11 C10 C9 119.2(11) . . ?
C11 C10 C21 120.0(11) . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.3(11) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C14 119.3(12) . . ?
C13 C12 C11 119.5(11) . . ?
C13 C12 C14 121.1(12) . . ?
C8 C13 H13 119.3 . . ?
C12 C13 C8 121.4(11) . . ?
C12 C13 H13 119.3 . . ?
N5 C14 H14A 108.1 . . ?
N5 C14 H14B 108.1 . . ?
C12 C14 N5 116.8(10) . . ?
C12 C14 H14A 108.1 . . ?
C12 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
N5 C15 H15A 110.3 . . ?
N5 C15 H15B 110.3 . . ?
N5 C15 C16 107.2(10) . . ?
H15A C15 H15B 108.5 . . ?
C16 C15 H15A 110.3 . . ?
C16 C15 H15B 110.3 . . ?
N6 C16 C15 111.9(12) . . ?
N6 C16 H16A 109.2 . . ?
N6 C16 H16B 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
N5 C17 H17A 110.3 . . ?
N5 C17 H17B 110.3 . . ?
N5 C17 C18 107.2(11) . . ?
H17A C17 H17B 108.5 . . ?
C18 C17 H17A 110.3 . . ?
C18 C17 H17B 110.3 . . ?
N6 C18 C17 112.5(12) . . ?
N6 C18 H18A 109.1 . . ?
N6 C18 H18B 109.1 . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
N5 C19 H19A 109.9 . . ?
N5 C19 H19B 109.9 . . ?
N5 C19 C20 108.9(11) . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
N6 C20 C19 110.6(11) . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
N3 C21 H21A 109.1 . . ?
N3 C21 H21B 109.1 . . ?
C10 C21 N3 112.6(10) . . ?
C10 C21 H21A 109.1 . . ?
C10 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
N3 C22 H22A 109.9 . . ?
N3 C22 H22B 109.9 . . ?
N3 C22 C23 108.7(11) . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 H22A 109.9 . . ?
C23 C22 H22B 109.9 . . ?
N4 C23 C22 110.9(12) . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.0 . . ?
N3 C24 H24A 110.0 . . ?
N3 C24 H24B 110.0 . . ?
N3 C24 C25 108.4(10) . . ?
H24A C24 H24B 108.4 . . ?
C25 C24 H24A 110.0 . . ?
C25 C24 H24B 110.0 . . ?
N4 C25 C24 110.7(10) . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
N3 C26 H26A 110.1 . . ?
N3 C26 H26B 110.1 . . ?
N3 C26 C27 107.9(11) . . ?
H26A C26 H26B 108.4 . . ?
C27 C26 H26A 110.1 . . ?
C27 C26 H26B 110.1 . . ?
N4 C27 C26 110.2(11) . . ?
N4 C27 H27A 109.6 . . ?
N4 C27 H27B 109.6 . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
Cu1 W2 Cu2 91.98(6) . . ?
Cu1 W2 Cu3 96.52(6) . . ?
Cu3 W2 Cu2 91.15(6) . . ?
Cu4 W2 Cu1 170.50(9) . . ?
Cu4 W2 Cu2 96.79(8) . . ?
Cu4 W2 Cu3 79.71(9) . . ?
S1 W2 Cu1 54.30(9) . . ?
S1 W2 Cu2 122.42(9) . . ?
S1 W2 Cu3 55.33(9) . . ?
S1 W2 Cu4 117.19(12) . . ?
S1 W2 S2 109.44(11) . . ?
S1 W2 S3 108.84(11) . . ?
S2 W2 Cu1 129.09(9) . . ?
S2 W2 Cu2 53.69(9) . . ?
S2 W2 Cu3 54.52(9) . . ?
S2 W2 Cu4 55.37(9) . . ?
S3 W2 Cu1 54.91(8) . . ?
S3 W2 Cu2 54.49(8) . . ?
S3 W2 Cu3 129.14(9) . . ?
S3 W2 Cu4 133.93(11) . . ?
S3 W2 S2 108.15(11) . . ?
S4 W2 Cu1 121.86(10) . . ?
S4 W2 Cu2 127.70(11) . . ?
S4 W2 Cu3 119.37(11) . . ?
S4 W2 Cu4 54.51(10) . . ?
S4 W2 S1 109.85(13) . . ?
S4 W2 S2 109.04(12) . . ?
S4 W2 S3 111.48(13) . . ?
Cl3 Cu1 W2 152.93(10) . . ?
Cl3 Cu1 S3 123.24(13) . . ?
S1 Cu1 W2 52.80(9) . . ?
S1 Cu1 Cl3 118.79(13) . . ?
S1 Cu1 S3 105.07(13) . . ?
S3 Cu1 W2 52.63(9) . . ?
N7 Cu1 W2 108.8(3) . . ?
N7 Cu1 Cl3 98.2(3) . . ?
N7 Cu1 S1 106.6(3) . . ?
N7 Cu1 S3 102.0(3) . . ?
Cl2 Cu2 W2 140.43(11) . . ?
S2 Cu2 W2 53.26(8) . . ?
S2 Cu2 Cl2 110.28(13) . . ?
S2 Cu2 S3 105.54(13) . . ?
S3 Cu2 W2 52.32(9) . . ?
S3 Cu2 Cl2 124.41(14) . . ?
N9 Cu2 W2 119.8(3) 2_657 . ?
N9 Cu2 Cl2 99.2(3) 2_657 . ?
N9 Cu2 S2 108.7(3) 2_657 . ?
N9 Cu2 S3 107.8(3) 2_657 . ?
Cl0A Cu3 W2 147.44(12) . . ?
Cl0A Cu3 Br09 115.96(11) . . ?
Cl0A Cu3 S1 120.45(13) . . ?
Cl0A Cu3 S2 116.85(12) . . ?
Br09 Cu3 W2 96.12(8) . . ?
S1 Cu3 W2 52.29(8) . . ?
S1 Cu3 Br09 102.23(12) . . ?
S2 Cu3 W2 53.23(8) . . ?
S2 Cu3 Br09 91.64(12) . . ?
S2 Cu3 S1 105.13(13) . . ?
W2 Cu4 Br09 90.78(10) . . ?
Cl4 Cu4 W2 162.5(2) . . ?
Cl4 Cu4 Br09 106.73(19) . . ?
Cl4 Cu4 S2 125.41(16) . . ?
Cl4 Cu4 S4 120.60(17) . . ?
S2 Cu4 W2 54.26(9) . . ?
S2 Cu4 Br09 84.58(13) . . ?
S4 Cu4 W2 52.66(10) . . ?
S4 Cu4 Br09 105.38(15) . . ?
S4 Cu4 S2 106.13(15) . . ?
Cu3 Br09 Cu4 76.43(8) . . ?
W2 S1 Cu1 72.90(10) . . ?
W2 S1 Cu3 72.38(10) . . ?
Cu1 S1 Cu3 121.23(15) . . ?
W2 S2 Cu2 73.05(10) . . ?
W2 S2 Cu3 72.25(10) . . ?
W2 S2 Cu4 70.37(10) . . ?
Cu2 S2 Cu3 114.59(15) . . ?
Cu2 S2 Cu4 121.33(16) . . ?
Cu4 S2 Cu3 95.74(15) . . ?
W2 S3 Cu1 72.46(10) . . ?
W2 S3 Cu2 73.19(10) . . ?
Cu2 S3 Cu1 114.70(13) . . ?
W2 S4 Cu4 72.83(11) . . ?
C43 N7 Cu1 111.8(8) . . ?
C43 N7 C45 108.2(10) . . ?
C43 N7 C47 109.0(11) . . ?
C45 N7 Cu1 107.7(7) . . ?
C47 N7 Cu1 112.2(7) . . ?
C47 N7 C45 107.8(10) . . ?
C41 N8 C44 111.6(9) . . ?
C41 N8 C46 106.7(9) . . ?
C42 N8 C41 113.8(9) . . ?
C42 N8 C44 107.4(9) . . ?
C42 N8 C46 109.1(10) . . ?
C44 N8 C46 108.2(9) . . ?
C50 N9 Cu2 111.9(7) . 2_647 ?
C52 N9 Cu2 107.8(8) . 2_647 ?
C52 N9 C50 105.2(11) . . ?
C54 N9 Cu2 113.2(8) . 2_647 ?
C54 N9 C50 108.3(11) . . ?
C54 N9 C52 110.1(12) . . ?
C49 N10 C48 111.8(9) . . ?
C51 N10 C48 111.9(10) . . ?
C51 N10 C49 107.6(10) . . ?
C51 N10 C53 110.3(11) . . ?
C53 N10 C48 107.7(9) . . ?
C53 N10 C49 107.4(11) . . ?
C28 N11 C30 108.9(12) . . ?
C28 N11 C32 109.1(13) . . ?
C30 N11 C32 110.6(12) . . ?
C29 N12 C31 107.7(10) . . ?
C29 N12 C33 110.3(9) . . ?
C31 N12 C33 108.3(10) . . ?
C34 N12 C29 113.6(10) . . ?
C34 N12 C31 110.2(10) . . ?
C34 N12 C33 106.7(9) . . ?
N11 C28 H28A 109.3 . . ?
N11 C28 H28B 109.3 . . ?
N11 C28 C29 111.8(12) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
N12 C29 C28 107.8(11) . . ?
N12 C29 H29A 110.1 . . ?
N12 C29 H29B 110.1 . . ?
C28 C29 H29A 110.1 . . ?
C28 C29 H29B 110.1 . . ?
H29A C29 H29B 108.5 . . ?
N11 C30 H30 124.8 . . ?
N11 C30 C31 110.5(11) . . ?
C31 C30 H30 124.8 . . ?
N12 C31 C30 108.9(11) . . ?
N12 C31 H31A 109.9 . . ?
N12 C31 H31B 109.9 . . ?
C30 C31 H31A 109.9 . . ?
C30 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
N11 C32 H32A 109.5 . . ?
N11 C32 H32B 109.5 . . ?
N11 C32 C33 110.8(11) . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
N12 C33 C32 108.3(10) . . ?
N12 C33 H33A 110.0 . . ?
N12 C33 H33B 110.0 . . ?
C32 C33 H33A 110.0 . . ?
C32 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
N12 C34 H34A 107.9 . . ?
N12 C34 H34B 107.9 . . ?
H34A C34 H34B 107.2 . . ?
C35 C34 N12 117.7(10) . . ?
C35 C34 H34A 107.9 . . ?
C35 C34 H34B 107.9 . . ?
C36 C35 C34 119.5(12) . . ?
C40 C35 C34 122.3(12) . . ?
C40 C35 C36 118.1(11) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.7(11) . . ?
C37 C36 H36 119.2 . . ?
C36 C37 C38 118.7(12) . . ?
C36 C37 C48 121.5(11) . . ?
C38 C37 C48 119.8(11) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.7(11) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C41 119.7(11) . . ?
C40 C39 C38 117.4(11) . . ?
C40 C39 C41 122.7(12) . . ?
C35 C40 C39 123.3(12) . . ?
C35 C40 H40 118.3 . . ?
C39 C40 H40 118.3 . . ?
N8 C41 H41A 108.6 . . ?
N8 C41 H41B 108.6 . . ?
C39 C41 N8 114.8(9) . . ?
C39 C41 H41A 108.6 . . ?
C39 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
N8 C42 H42A 109.8 . . ?
N8 C42 H42B 109.8 . . ?
N8 C42 C43 109.2(10) . . ?
H42A C42 H42B 108.3 . . ?
C43 C42 H42A 109.8 . . ?
C43 C42 H42B 109.8 . . ?
N7 C43 C42 112.3(10) . . ?
N7 C43 H43A 109.2 . . ?
N7 C43 H43B 109.2 . . ?
C42 C43 H43A 109.2 . . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
N8 C44 H44A 110.0 . . ?
N8 C44 H44B 110.0 . . ?
N8 C44 C45 108.4(10) . . ?
H44A C44 H44B 108.4 . . ?
C45 C44 H44A 110.0 . . ?
C45 C44 H44B 110.0 . . ?
N7 C45 C44 111.6(10) . . ?
N7 C45 H45A 109.3 . . ?
N7 C45 H45B 109.3 . . ?
C44 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
N8 C46 H46A 110.0 . . ?
N8 C46 H46B 110.0 . . ?
N8 C46 C47 108.4(10) . . ?
H46A C46 H46B 108.4 . . ?
C47 C46 H46A 110.0 . . ?
C47 C46 H46B 110.0 . . ?
N7 C47 C46 112.4(10) . . ?
N7 C47 H47A 109.1 . . ?
N7 C47 H47B 109.1 . . ?
C46 C47 H47A 109.1 . . ?
C46 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
N10 C48 H48A 108.9 . . ?
N10 C48 H48B 108.9 . . ?
C37 C48 N10 113.5(10) . . ?
C37 C48 H48A 108.9 . . ?
C37 C48 H48B 108.9 . . ?
H48A C48 H48B 107.7 . . ?
N10 C49 H49A 110.1 . . ?
N10 C49 H49B 110.1 . . ?
N10 C49 C50 108.2(10) . . ?
H49A C49 H49B 108.4 . . ?
C50 C49 H49A 110.1 . . ?
C50 C49 H49B 110.1 . . ?
N9 C50 C49 110.9(10) . . ?
N9 C50 H50A 109.5 . . ?
N9 C50 H50B 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 108.0 . . ?
N10 C51 H51A 110.0 . . ?
N10 C51 H51B 110.0 . . ?
N10 C51 C52 108.6(11) . . ?
H51A C51 H51B 108.4 . . ?
C52 C51 H51A 110.0 . . ?
C52 C51 H51B 110.0 . . ?
N9 C52 C51 110.4(11) . . ?
N9 C52 H52A 109.6 . . ?
N9 C52 H52B 109.6 . . ?
C51 C52 H52A 109.6 . . ?
C51 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
N10 C53 H53A 110.1 . . ?
N10 C53 H53B 110.1 . . ?
N10 C53 C54 108.1(11) . . ?
H53A C53 H53B 108.4 . . ?
C54 C53 H53A 110.1 . . ?
C54 C53 H53B 110.1 . . ?
N9 C54 C53 111.4(12) . . ?
N9 C54 H54A 109.4 . . ?
N9 C54 H54B 109.4 . . ?
C53 C54 H54A 109.4 . . ?
C53 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
O101 S101 C101 109.0(9) . . ?
O101 S101 C102 106.5(9) . . ?
C101 S101 C102 96.2(9) . . ?
S101 C101 H10A 109.5 . . ?
S101 C101 H10B 109.5 . . ?
S101 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
S101 C102 H10D 109.5 . . ?
S101 C102 H10E 109.5 . . ?
S101 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
O102 S102 C103 158.2(19) . . ?
O102 S102 C104 112.1(14) . . ?
C103 S102 C104 89.2(14) . . ?
S102 C103 H10G 109.5 . . ?
S102 C103 H10H 109.5 . . ?
S102 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
S102 C104 H10J 115.0 . . ?
S102 C104 H10K 103.8 . . ?
S102 C104 H10L 116.9 . . ?
H10J C104 H10K 102.2 . . ?
H10J C104 H10L 103.5 . . ?
H10K C104 H10L 114.9 . . ?
O103 S103 C105 107.8(10) . . ?
O103 S103 C106 105.7(11) . . ?
C106 S103 C105 99.5(13) . . ?
S103 C105 H10M 109.5 . . ?
S103 C105 H10N 109.5 . . ?
S103 C105 H10O 109.5 . . ?
H10M C105 H10N 109.5 . . ?
H10M C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
S103 C106 H10P 109.5 . . ?
S103 C106 H10Q 109.5 . . ?
S103 C106 H10R 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
H10P C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
O104 S104 C107 107.7(10) . . ?
O104 S104 C108 105.5(11) . . ?
C107 S104 C108 98.4(13) . . ?
S104 C107 H10S 109.5 . . ?
S104 C107 H10T 109.5 . . ?
S104 C107 H10U 109.5 . . ?
H10S C107 H10T 109.5 . . ?
H10S C107 H10U 109.5 . . ?
H10T C107 H10U 109.5 . . ?
S104 C108 H10V 109.5 . . ?
S104 C108 H10W 109.5 . . ?
S104 C108 H10X 109.5 . . ?
H10V C108 H10W 109.5 . . ?
H10V C108 H10X 109.5 . . ?
H10W C108 H10X 109.5 . . ?
O105 S105 C109 159.2(17) . . ?
O105 S105 C110 110.2(13) . . ?
C109 S105 C110 90.5(14) . . ?
S105 C109 H10Y 113.9 . . ?
S105 C109 H 106.1 . . ?
S105 C109 HA 109.0 . . ?
H10Y C109 H 111.7 . . ?
H10Y C109 HA 108.4 . . ?
H C109 HA 107.5 . . ?
S105 C110 H11A 111.0 . . ?
S105 C110 H11B 114.2 . . ?
S105 C110 H11C 105.8 . . ?
H11A C110 H11B 103.3 . . ?
H11A C110 H11C 116.9 . . ?
H11B C110 H11C 105.7 . . ?
O106 S106 C111 109.1(8) . . ?
O106 S106 C112 106.4(9) . . ?
C112 S106 C111 95.9(8) . . ?
S106 C111 H11D 109.5 . . ?
S106 C111 H11E 109.5 . . ?
S106 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
S106 C112 H11G 109.5 . . ?
S106 C112 H11H 109.5 . . ?
S106 C112 H11I 109.5 . . ?
H11G C112 H11H 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 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
Cu5 N1 C1 C2 171.6(8) . . . . ?
Cu5 N1 C3 C4 173.4(8) . . . . ?
Cu5 N1 C5 C6 179.3(9) . . . . ?
Cu6 N4 C23 C22 171.2(10) 2_756 . . . ?
Cu6 N4 C25 C24 167.0(10) 2_756 . . . ?
Cu6 N4 C27 C26 171.4(10) 2_756 . . . ?
N1 C1 C2 N2 10.0(14) . . . . ?
N1 C3 C4 N2 10.8(15) . . . . ?
N1 C5 C6 N2 5.9(16) . . . . ?
N2 C7 C8 C9 -89.1(14) . . . . ?
N2 C7 C8 C13 92.4(13) . . . . ?
N3 C22 C23 N4 16.6(18) . . . . ?
N3 C24 C25 N4 16.4(17) . . . . ?
N3 C26 C27 N4 18.9(17) . . . . ?
N5 C15 C16 N6 -5.7(16) . . . . ?
N5 C17 C18 N6 -6(2) . . . . ?
N5 C19 C20 N6 -2.3(15) . . . . ?
C1 N1 C3 C4 -65.9(13) . . . . ?
C1 N1 C5 C6 56.1(15) . . . . ?
C2 N2 C4 C3 53.0(14) . . . . ?
C2 N2 C6 C5 -60.6(13) . . . . ?
C2 N2 C7 C8 174.0(10) . . . . ?
C3 N1 C1 C2 52.5(13) . . . . ?
C3 N1 C5 C6 -60.5(15) . . . . ?
C4 N2 C2 C1 -64.7(12) . . . . ?
C4 N2 C6 C5 56.0(13) . . . . ?
C4 N2 C7 C8 56.3(14) . . . . ?
C5 N1 C1 C2 -64.8(14) . . . . ?
C5 N1 C3 C4 51.1(14) . . . . ?
C6 N2 C2 C1 50.9(12) . . . . ?
C6 N2 C4 C3 -64.6(12) . . . . ?
C6 N2 C7 C8 -65.6(13) . . . . ?
C7 N2 C2 C1 174.7(10) . . . . ?
C7 N2 C4 C3 168.9(10) . . . . ?
C7 N2 C6 C5 -178.8(10) . . . . ?
C7 C8 C9 C10 -177.0(11) . . . . ?
C7 C8 C13 C12 175.8(11) . . . . ?
C8 C9 C10 C11 1.4(19) . . . . ?
C8 C9 C10 C21 179.3(11) . . . . ?
C9 C8 C13 C12 -2.7(18) . . . . ?
C9 C10 C11 C12 -3(2) . . . . ?
C9 C10 C21 N3 87.5(14) . . . . ?
C10 C11 C12 C13 2.2(19) . . . . ?
C10 C11 C12 C14 178.0(12) . . . . ?
C11 C10 C21 N3 -94.7(14) . . . . ?
C11 C12 C13 C8 0.8(18) . . . . ?
C11 C12 C14 N5 88.6(15) . . . . ?
C13 C8 C9 C10 1.5(18) . . . . ?
C13 C12 C14 N5 -95.6(14) . . . . ?
C14 N5 C15 C16 178.7(11) . . . . ?
C14 N5 C17 C18 -173.6(12) . . . . ?
C14 N5 C19 C20 -177.1(11) . . . . ?
C14 C12 C13 C8 -174.9(11) . . . . ?
C15 N5 C14 C12 65.4(14) . . . . ?
C15 N5 C17 C18 64.2(14) . . . . ?
C15 N5 C19 C20 -58.7(13) . . . . ?
C16 N6 C18 C17 -55.9(19) . . . . ?
C16 N6 C20 C19 60.2(15) . . . . ?
C17 N5 C14 C12 -55.9(15) . . . . ?
C17 N5 C15 C16 -57.7(13) . . . . ?
C17 N5 C19 C20 60.4(13) . . . . ?
C18 N6 C16 C15 62.6(16) . . . . ?
C18 N6 C20 C19 -57.8(15) . . . . ?
C19 N5 C14 C12 -177.3(11) . . . . ?
C19 N5 C15 C16 62.9(13) . . . . ?
C19 N5 C17 C18 -55.0(15) . . . . ?
C20 N6 C16 C15 -55.7(15) . . . . ?
C20 N6 C18 C17 63.8(18) . . . . ?
C21 N3 C22 C23 174.5(11) . . . . ?
C21 N3 C24 C25 167.0(11) . . . . ?
C21 N3 C26 C27 169.2(11) . . . . ?
C21 C10 C11 C12 178.8(11) . . . . ?
C22 N3 C21 C10 -61.5(14) . . . . ?
C22 N3 C24 C25 -69.3(14) . . . . ?
C22 N3 C26 C27 46.4(15) . . . . ?
C23 N4 C25 C24 49.7(15) . . . . ?
C23 N4 C27 C26 -68.7(15) . . . . ?
C24 N3 C21 C10 58.8(13) . . . . ?
C24 N3 C22 C23 50.9(15) . . . . ?
C24 N3 C26 C27 -69.7(14) . . . . ?
C25 N4 C23 C22 -69.1(15) . . . . ?
C25 N4 C27 C26 47.0(15) . . . . ?
C26 N3 C21 C10 176.9(11) . . . . ?
C26 N3 C22 C23 -66.0(15) . . . . ?
C26 N3 C24 C25 49.4(15) . . . . ?
C27 N4 C23 C22 48.8(16) . . . . ?
C27 N4 C25 C24 -68.3(15) . . . . ?
Cu1 N7 C43 C42 178.5(9) . . . . ?
Cu1 N7 C45 C44 173.9(8) . . . . ?
Cu1 N7 C47 C46 172.7(9) . . . . ?
Cu2 N9 C50 C49 167.3(10) 2_647 . . . ?
Cu2 N9 C52 C51 170.6(10) 2_647 . . . ?
Cu2 N9 C54 C53 171.9(10) 2_647 . . . ?
N8 C42 C43 N7 7.5(16) . . . . ?
N8 C44 C45 N7 9.4(14) . . . . ?
N8 C46 C47 N7 8.4(15) . . . . ?
N10 C49 C50 N9 15.3(17) . . . . ?
N10 C51 C52 N9 17.9(18) . . . . ?
N10 C53 C54 N9 18.2(18) . . . . ?
N11 C28 C29 N12 -6.9(18) . . . . ?
N11 C30 C31 N12 -5.5(17) . . . . ?
N11 C32 C33 N12 -3.9(17) . . . . ?
N12 C34 C35 C36 87.8(15) . . . . ?
N12 C34 C35 C40 -96.1(15) . . . . ?
C28 N11 C30 C31 62.9(16) . . . . ?
C28 N11 C32 C33 -57.2(16) . . . . ?
C29 N12 C31 C30 -57.0(13) . . . . ?
C29 N12 C33 C32 60.9(14) . . . . ?
C29 N12 C34 C35 -55.5(15) . . . . ?
C30 N11 C28 C29 -56.3(17) . . . . ?
C30 N11 C32 C33 62.6(16) . . . . ?
C31 N12 C29 C28 63.5(14) . . . . ?
C31 N12 C33 C32 -56.7(13) . . . . ?
C31 N12 C34 C35 65.4(15) . . . . ?
C32 N11 C28 C29 64.4(17) . . . . ?
C32 N11 C30 C31 -57.0(16) . . . . ?
C33 N12 C29 C28 -54.6(14) . . . . ?
C33 N12 C31 C30 62.2(14) . . . . ?
C33 N12 C34 C35 -177.2(12) . . . . ?
C34 N12 C29 C28 -174.2(11) . . . . ?
C34 N12 C31 C30 178.6(11) . . . . ?
C34 N12 C33 C32 -175.3(11) . . . . ?
C34 C35 C36 C37 178.9(12) . . . . ?
C34 C35 C40 C39 -176.7(11) . . . . ?
C35 C36 C37 C38 -4.2(18) . . . . ?
C35 C36 C37 C48 178.0(11) . . . . ?
C36 C35 C40 C39 -0.6(17) . . . . ?
C36 C37 C38 C39 3.7(18) . . . . ?
C36 C37 C48 N10 -93.9(14) . . . . ?
C37 C38 C39 C40 -1.7(17) . . . . ?
C37 C38 C39 C41 -176.8(10) . . . . ?
C38 C37 C48 N10 88.3(13) . . . . ?
C38 C39 C40 C35 0.2(17) . . . . ?
C38 C39 C41 N8 -91.9(13) . . . . ?
C40 C35 C36 C37 2.7(18) . . . . ?
C40 C39 C41 N8 93.3(14) . . . . ?
C41 N8 C42 C43 179.3(10) . . . . ?
C41 N8 C44 C45 170.3(9) . . . . ?
C41 N8 C46 C47 176.2(10) . . . . ?
C41 C39 C40 C35 175.1(11) . . . . ?
C42 N8 C41 C39 -64.6(14) . . . . ?
C42 N8 C44 C45 -64.3(12) . . . . ?
C42 N8 C46 C47 52.8(13) . . . . ?
C43 N7 C45 C44 52.8(13) . . . . ?
C43 N7 C47 C46 -62.9(14) . . . . ?
C44 N8 C41 C39 57.1(13) . . . . ?
C44 N8 C42 C43 55.4(13) . . . . ?
C44 N8 C46 C47 -63.7(13) . . . . ?
C45 N7 C43 C42 -63.1(14) . . . . ?
C45 N7 C47 C46 54.2(14) . . . . ?
C46 N8 C41 C39 175.0(10) . . . . ?
C46 N8 C42 C43 -61.6(13) . . . . ?
C46 N8 C44 C45 53.3(12) . . . . ?
C47 N7 C43 C42 53.8(14) . . . . ?
C47 N7 C45 C44 -64.8(13) . . . . ?
C48 N10 C49 C50 168.0(11) . . . . ?
C48 N10 C51 C52 173.3(11) . . . . ?
C48 N10 C53 C54 169.6(11) . . . . ?
C48 C37 C38 C39 -178.4(10) . . . . ?
C49 N10 C48 C37 58.4(14) . . . . ?
C49 N10 C51 C52 50.1(15) . . . . ?
C49 N10 C53 C54 -69.8(14) . . . . ?
C50 N9 C52 C51 -69.9(15) . . . . ?
C50 N9 C54 C53 47.2(16) . . . . ?
C51 N10 C48 C37 -62.4(13) . . . . ?
C51 N10 C49 C50 -68.7(15) . . . . ?
C51 N10 C53 C54 47.2(15) . . . . ?
C52 N9 C50 C49 50.6(15) . . . . ?
C52 N9 C54 C53 -67.3(16) . . . . ?
C53 N10 C48 C37 176.2(11) . . . . ?
C53 N10 C49 C50 50.1(15) . . . . ?
C53 N10 C51 C52 -66.8(15) . . . . ?
C54 N9 C50 C49 -67.1(15) . . . . ?
C54 N9 C52 C51 46.6(16) . . . . ?

_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 0.023 0.033 0.214 9.7 1.3 ?
2 0.091 0.147 0.503 20.7 3.7 ?
3 -0.023 0.533 0.786 9.7 1.2 ?
4 -0.091 0.647 0.497 20.7 3.6 ?
5 0.407 0.354 0.000 21.5 1.2 ?
6 0.467 0.458 0.712 7.3 0.2 ?
7 0.593 0.854 1.000 21.5 1.1 ?
8 0.533 0.958 0.288 7.3 0.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.977(11)
2 0.023(11)

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2355304'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong LU'
;Nanjing Tech University
China
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_audit_creation_date             2024-04-18
_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         'Cu3 I4 S4 W1, C30 H51 N6'
_chemical_formula_sum            'C30 H51 Cu3 I4 N6 S4 W'
_chemical_formula_weight         1506.07
_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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'z, x, y'
'-z+1/2, -x, y+1/2'
'z+1/2, -x+1/2, -y'
'-z, x+1/2, -y+1/2'
'y, z, x'
'y+1/2, -z+1/2, -x'
'-y, z+1/2, -x+1/2'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'-z, -x, -y'
'z-1/2, x, -y-1/2'
'-z-1/2, x-1/2, y'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'-y-1/2, z-1/2, x'
'y, -z-1/2, x-1/2'
'y-1/2, z, -x-1/2'

_cell_length_a                   20.0824(3)
_cell_length_b                   20.0824(3)
_cell_length_c                   20.0824(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8099.3(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    213.00
_cell_measurement_theta_max      27.414
_cell_measurement_theta_min      2.268
_shelx_estimated_absorpt_T_max   0.514
_shelx_estimated_absorpt_T_min   0.435
_exptl_absorpt_coefficient_mu    7.673
_exptl_absorpt_correction_T_max  0.0468
_exptl_absorpt_correction_T_min  0.0206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0886 before and 0.0746 after correction.
The Ratio of minimum to maximum transmission is 0.4402.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5680
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            118078
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.340
_diffrn_reflns_theta_min         2.268
_diffrn_ambient_temperature      213.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_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
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2380
_reflns_number_total             2479
_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       ?
_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         2.207
_refine_diff_density_min         -1.405
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.063
_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)+(0.0517P)²+41.4172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0967
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_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
W1 W 0.71250(2) 0.28750(2) 0.78750(2) 0.04247(16) Uani 1 3 d S T P . .
I1 I 0.70774(2) 0.28695(2) 0.53212(2) 0.03661(15) Uani 1 1 d . . . . .
I2 I 0.83378(2) 0.16622(2) 0.66622(2) 0.03577(18) Uani 1 3 d S T P . .
Cu1 Cu 0.72471(5) 0.27158(5) 0.65511(4) 0.0524(2) Uani 1 1 d . . . . .
S1 S 0.64953(10) 0.35047(10) 0.85047(10) 0.0736(10) Uani 1 3 d S T P . .
S2 S 0.64955(8) 0.21928(8) 0.72366(9) 0.0456(4) Uani 1 1 d . . . . .
N1 N 0.5559(3) 0.8598(2) 0.5423(3) 0.0394(11) Uani 1 1 d . . . . .
N2 N 0.5211(2) 0.7403(2) 0.5111(2) 0.0282(9) Uani 1 1 d . . . . .
C1 C 0.4938(3) 0.8602(3) 0.5046(3) 0.0374(12) Uani 1 1 d . . . . .
H1A H 0.497306 0.892490 0.468133 0.045 Uiso 1 1 calc R U . . .
H1B H 0.457329 0.874294 0.533732 0.045 Uiso 1 1 calc R U . . .
C2 C 0.4781(3) 0.7913(3) 0.4759(3) 0.0351(12) Uani 1 1 d . . . . .
H2A H 0.430945 0.780832 0.482588 0.042 Uiso 1 1 calc R U . . .
H2B H 0.487359 0.790706 0.427974 0.042 Uiso 1 1 calc R U . . .
C3 C 0.5922(3) 0.7533(3) 0.4911(3) 0.0381(12) Uani 1 1 d . . . . .
H3A H 0.599111 0.740703 0.444510 0.046 Uiso 1 1 calc R U . . .
H3B H 0.622499 0.726926 0.518860 0.046 Uiso 1 1 calc R U . . .
C4 C 0.6066(3) 0.8280(3) 0.5005(4) 0.0517(17) Uani 1 1 d . . . . .
H4A H 0.650454 0.833639 0.521124 0.062 Uiso 1 1 calc R U . . .
H4B H 0.607580 0.849901 0.456850 0.062 Uiso 1 1 calc R U . . .
C5 C 0.5139(3) 0.7516(3) 0.5846(3) 0.0373(12) Uani 1 1 d . . . . .
H5A H 0.536014 0.715741 0.609251 0.045 Uiso 1 1 calc R U . . .
H5B H 0.466694 0.751893 0.596880 0.045 Uiso 1 1 calc R U . . .
C6 C 0.5461(4) 0.8192(3) 0.6019(3) 0.0492(16) Uani 1 1 d . . . . .
H6A H 0.517436 0.843161 0.633256 0.059 Uiso 1 1 calc R U . . .
H6B H 0.589125 0.811531 0.623550 0.059 Uiso 1 1 calc R U . . .
C7 C 0.4979(3) 0.6716(3) 0.4888(3) 0.0299(11) Uani 1 1 d . . . . .
H7A H 0.449562 0.669390 0.494772 0.036 Uiso 1 1 calc R U . . .
H7B H 0.506858 0.667452 0.441038 0.036 Uiso 1 1 calc R U . . .
C8 C 0.5285(2) 0.6118(2) 0.5236(2) 0.0279(10) Uani 1 1 d . . . . .
C9 C 0.5851(3) 0.5802(3) 0.4966(2) 0.0290(10) Uani 1 1 d . . . . .
C10 C 0.6144(3) 0.6041(3) 0.4312(3) 0.0375(12) Uani 1 1 d . . . . .
H10A H 0.580719 0.628233 0.406348 0.056 Uiso 1 1 calc R U . . .
H10B H 0.629249 0.566063 0.405345 0.056 Uiso 1 1 calc R U . . .
H10C H 0.651888 0.633210 0.439987 0.056 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
W1 Cu1 2.6891(9) 6_665 ?
W1 Cu1 2.6891(9) . ?
W1 Cu1 2.6891(9) 11_646 ?
W1 S1 2.190(3) . ?
W1 S2 2.2624(18) 6_665 ?
W1 S2 2.2625(18) . ?
W1 S2 2.2624(18) 11_646 ?
I1 Cu1 2.5123(9) . ?
I2 Cu1 3.0535(11) . ?
I2 Cu1 3.0535(11) 6_665 ?
I2 Cu1 3.0535(11) 11_646 ?
Cu1 S2 2.2902(18) 6_665 ?
Cu1 S2 2.2970(19) . ?
N1 C1 1.459(7) . ?
N1 C4 1.465(8) . ?
N1 C6 1.461(8) . ?
N2 C2 1.515(6) . ?
N2 C3 1.506(6) . ?
N2 C5 1.500(7) . ?
N2 C7 1.523(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 C2 1.532(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C4 1.539(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C6 1.543(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C8 1.519(7) . ?
C8 C9 1.410(7) 5 ?
C8 C9 1.410(7) . ?
C9 C10 1.517(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 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
Cu1 W1 Cu1 77.37(4) 11_646 . ?
Cu1 W1 Cu1 77.37(4) 11_646 6_665 ?
Cu1 W1 Cu1 77.37(4) 6_665 . ?
S1 W1 Cu1 133.80(2) . 6_665 ?
S1 W1 Cu1 133.80(2) . 11_646 ?
S1 W1 Cu1 133.80(2) . . ?
S1 W1 S2 110.74(4) . 6_665 ?
S1 W1 S2 110.75(4) . . ?
S1 W1 S2 110.74(4) . 11_646 ?
S2 W1 Cu1 115.45(5) . 6_665 ?
S2 W1 Cu1 115.45(5) 6_665 11_646 ?
S2 W1 Cu1 54.45(5) . . ?
S2 W1 Cu1 54.45(5) 11_646 11_646 ?
S2 W1 Cu1 54.27(4) 11_646 6_665 ?
S2 W1 Cu1 54.27(4) 6_665 . ?
S2 W1 Cu1 54.27(4) . 11_646 ?
S2 W1 Cu1 115.45(5) 11_646 . ?
S2 W1 Cu1 54.45(5) 6_665 6_665 ?
S2 W1 S2 108.17(4) 11_646 . ?
S2 W1 S2 108.17(4) 11_646 6_665 ?
S2 W1 S2 108.17(4) 6_665 . ?
Cu1 I2 Cu1 66.79(3) 6_665 11_646 ?
Cu1 I2 Cu1 66.79(3) 6_665 . ?
Cu1 I2 Cu1 66.80(3) 11_646 . ?
W1 Cu1 I2 94.34(3) . . ?
I1 Cu1 W1 160.91(5) . . ?
I1 Cu1 I2 104.73(3) . . ?
S2 Cu1 W1 53.32(5) 6_665 . ?
S2 Cu1 W1 53.27(5) . . ?
S2 Cu1 I1 121.98(6) 6_665 . ?
S2 Cu1 I1 123.79(6) . . ?
S2 Cu1 I2 96.36(5) . . ?
S2 Cu1 I2 96.51(5) 6_665 . ?
S2 Cu1 S2 106.05(10) 6_665 . ?
W1 S2 Cu1 72.40(6) . 11_646 ?
W1 S2 Cu1 72.28(5) . . ?
Cu1 S2 Cu1 94.25(8) 11_646 . ?
C1 N1 C4 107.4(5) . . ?
C1 N1 C6 108.2(5) . . ?
C6 N1 C4 108.7(5) . . ?
C2 N2 C7 107.5(4) . . ?
C3 N2 C2 107.4(4) . . ?
C3 N2 C7 111.7(4) . . ?
C5 N2 C2 107.6(4) . . ?
C5 N2 C3 109.1(4) . . ?
C5 N2 C7 113.3(4) . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C2 111.5(4) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
N2 C2 C1 108.5(4) . . ?
N2 C2 H2A 110.0 . . ?
N2 C2 H2B 110.0 . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
N2 C3 H3A 110.0 . . ?
N2 C3 H3B 110.0 . . ?
N2 C3 C4 108.4(4) . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
N1 C4 C3 111.3(5) . . ?
N1 C4 H4A 109.4 . . ?
N1 C4 H4B 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N2 C5 H5A 110.0 . . ?
N2 C5 H5B 110.0 . . ?
N2 C5 C6 108.3(5) . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
N1 C6 C5 111.3(5) . . ?
N1 C6 H6A 109.4 . . ?
N1 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N2 C7 H7A 108.0 . . ?
N2 C7 H7B 108.0 . . ?
H7A C7 H7B 107.2 . . ?
C8 C7 N2 117.3(4) . . ?
C8 C7 H7A 108.0 . . ?
C8 C7 H7B 108.0 . . ?
C9 C8 C7 119.1(4) 5 . ?
C9 C8 C7 120.3(5) . . ?
C9 C8 C9 120.3(5) 5 . ?
C8 C9 C8 119.6(5) 9 . ?
C8 C9 C10 120.1(5) 9 . ?
C8 C9 C10 120.2(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

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
N1 C1 C2 N2 15.6(7) . . . . ?
N2 C3 C4 N1 16.1(7) . . . . ?
N2 C5 C6 N1 16.5(7) . . . . ?
N2 C7 C8 C9 91.7(6) . . . 5 ?
N2 C7 C8 C9 -93.1(6) . . . . ?
C1 N1 C4 C3 -68.5(7) . . . . ?
C1 N1 C6 C5 48.8(7) . . . . ?
C2 N2 C3 C4 49.4(6) . . . . ?
C2 N2 C5 C6 -67.5(6) . . . . ?
C2 N2 C7 C8 -173.2(4) . . . . ?
C3 N2 C2 C1 -67.4(6) . . . . ?
C3 N2 C5 C6 48.6(6) . . . . ?
C3 N2 C7 C8 69.3(6) . . . . ?
C4 N1 C1 C2 49.7(6) . . . . ?
C4 N1 C6 C5 -67.5(7) . . . . ?
C5 N2 C2 C1 49.9(6) . . . . ?
C5 N2 C3 C4 -66.9(6) . . . . ?
C5 N2 C7 C8 -54.4(6) . . . . ?
C6 N1 C1 C2 -67.5(6) . . . . ?
C6 N1 C4 C3 48.4(7) . . . . ?
C7 N2 C2 C1 172.3(4) . . . . ?
C7 N2 C3 C4 167.0(5) . . . . ?
C7 N2 C5 C6 173.8(5) . . . . ?
C7 C8 C9 C8 -178.3(3) . . . 9 ?
C7 C8 C9 C10 -2.4(7) . . . . ?
C9 C8 C9 C8 -3.2(10) 5 . . 9 ?
C9 C8 C9 C10 172.7(4) 5 . . . ?

_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_7
_database_code_depnum_ccdc_archive 'CCDC 2355305'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong LU'
;Nanjing Tech University
China
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_audit_creation_date             2024-04-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl3 Cu3 S4 W, C30 H51 N6, Br'
_chemical_formula_sum            'C30 H51 Br Cl3 Cu3 N6 S4 W'
_chemical_formula_weight         1184.73
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'

_cell_length_a                   19.6933(3)
_cell_length_b                   19.6933(3)
_cell_length_c                   19.6933(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7637.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9789
_cell_measurement_temperature    223.0
_cell_measurement_theta_max      27.391
_cell_measurement_theta_min      2.534
_shelx_estimated_absorpt_T_max   0.297
_shelx_estimated_absorpt_T_min   0.259
_exptl_absorpt_coefficient_mu    6.159
_exptl_absorpt_correction_T_max  0.204
_exptl_absorpt_correction_T_min  0.184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1020 before and 0.0741 after correction.
The Ratio of minimum to maximum transmission is 0.6349.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            154722
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.988
_diffrn_reflns_theta_max         24.988
_diffrn_reflns_theta_min         2.068
_diffrn_ambient_temperature      223.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                1977
_reflns_number_total             2246
_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       ?
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.926
_refine_diff_density_min         -2.736
_refine_diff_density_rms         0.242
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2246
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      0.912
_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)+(0.1484P)²+112.9175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1989
_refine_ls_wR_factor_ref         0.2049
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5001 times of:
  All C(H) groups
 At 1.2 times of:
  {H8A,H8B} of C8, {H4A,H4B} of C4, {H10A,H10B} of C10, {H9A,H9B} of C9, {H5A,
  H5B} of C5, {H7A,H7B} of C7, {H6A,H6B} of C6
 At 1.5 times of:
  {H1A,H1B} of C1
2. Restrained distances
 C1-H1B \\sim C1-H1C
 with sigma of 0.02
3.a Riding coordinates:
 C1(H1A,H1B,H1C)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B)
;
_atom_sites_solution_hydrogens   mixed
_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
W1 W 0.21213(2) 0.71213(2) 0.78787(2) 0.0328(3) Uani 1 3 d S T P . .
Cu1 Cu 0.22258(7) 0.72413(7) 0.65343(7) 0.0480(4) Uani 1 1 d . . . . .
Cl1 Cl 0.20656(9) 0.70992(8) 0.54023(9) 0.0208(4) Uani 1 1 d . . . . .
S1 S 0.27796(12) 0.64783(13) 0.72008(12) 0.0380(6) Uani 1 1 d . . . . .
S2 S 0.14867(14) 0.64867(14) 0.85133(14) 0.0645(14) Uani 1 3 d S T P . .
N1 N 0.2587(3) 0.9868(3) 0.5230(3) 0.0293(15) Uani 1 1 d . . . . .
N2 N 0.1401(4) 0.9498(4) 0.5637(4) 0.0441(19) Uani 1 1 d . . . . .
C1 C 0.3981(5) 1.0733(4) 0.6126(5) 0.040(2) Uani 1 1 d D . . . .
H1A H 0.416149 1.079237 0.653424 0.059 Uiso 1 1 d R U . . .
H1B H 0.403249 1.107917 0.581764 0.059 Uiso 1 1 d DR U . . .
H1C H 0.352719 1.078037 0.617594 0.059 Uiso 1 1 d DR U . . .
C2 C 0.4210(4) 1.0067(4) 0.5834(4) 0.0298(17) Uani 1 1 d . . . . .
C3 C 0.3887(4) 0.9795(4) 0.5269(4) 0.0282(17) Uani 1 1 d . . . . .
C4 C 0.3264(4) 1.0121(4) 0.4976(4) 0.0309(17) Uani 1 1 d . . . . .
H4A H 0.327608 1.005960 0.448200 0.037 Uiso 1 1 calc R U . . .
H4B H 0.328980 1.060953 0.506484 0.037 Uiso 1 1 calc R U . . .
C5 C 0.2472(5) 1.0063(6) 0.5963(4) 0.042(2) Uani 1 1 d . . . . .
H5A H 0.258765 1.054208 0.603121 0.051 Uiso 1 1 calc R U . . .
H5B H 0.276277 0.978830 0.625917 0.051 Uiso 1 1 calc R U . . .
C6 C 0.1724(5) 0.9943(7) 0.6142(5) 0.056(3) Uani 1 1 d . . . . .
H6A H 0.169173 0.973462 0.659253 0.067 Uiso 1 1 calc R U . . .
H6B H 0.148429 1.037913 0.615598 0.067 Uiso 1 1 calc R U . . .
C7 C 0.2509(5) 0.9108(5) 0.5168(5) 0.043(2) Uani 1 1 d . . . . .
H7A H 0.288992 0.887702 0.538857 0.052 Uiso 1 1 calc R U . . .
H7B H 0.249957 0.897501 0.468818 0.052 Uiso 1 1 calc R U . . .
C8 C 0.1820(5) 0.8909(5) 0.5524(7) 0.062(3) Uani 1 1 d . . . . .
H8A H 0.157399 0.858404 0.523791 0.074 Uiso 1 1 calc R U . . .
H8B H 0.191655 0.868844 0.595912 0.074 Uiso 1 1 calc R U . . .
C9 C 0.2050(4) 1.0188(5) 0.4807(5) 0.039(2) Uani 1 1 d . . . . .
H9A H 0.214492 1.010828 0.432470 0.047 Uiso 1 1 calc R U . . .
H9B H 0.204284 1.067905 0.488538 0.047 Uiso 1 1 calc R U . . .
C10 C 0.1358(5) 0.9879(5) 0.4995(5) 0.045(2) Uani 1 1 d . . . . .
H10A H 0.102131 1.024291 0.504004 0.054 Uiso 1 1 calc R U . . .
H10B H 0.120794 0.957480 0.463081 0.054 Uiso 1 1 calc R U . . .
Br1 Br 0.33087(6) 0.83087(6) 0.66913(6) 0.0628(6) Uani 1 3 d S T P . .


_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
W1 Cu1 2.6660(14) 11_466 ?
W1 Cu1 2.6660(14) 8_656 ?
W1 Cu1 2.6659(14) . ?
W1 S1 2.251(3) 11_466 ?
W1 S1 2.251(3) . ?
W1 S1 2.251(3) 8_656 ?
W1 S2 2.165(5) . ?
Cu1 Cl1 2.269(2) . ?
Cu1 S1 2.274(3) . ?
Cu1 S1 2.280(3) 11_466 ?
N1 C4 1.508(11) . ?
N1 C5 1.511(10) . ?
N1 C7 1.509(11) . ?
N1 C9 1.487(10) . ?
N2 C6 1.470(14) . ?
N2 C8 1.440(13) . ?
N2 C10 1.475(13) . ?
C1 H1A 0.8868 . ?
C1 H1B 0.9176 . ?
C1 H1C 0.9049 . ?
C1 C2 1.502(12) . ?
C2 C3 1.390(11) . ?
C2 C3 1.436(11) 11_466 ?
C3 C4 1.499(11) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C6 1.533(14) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C8 1.577(14) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 C10 1.537(13) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 W1 Cu1 80.13(6) 11_466 8_656 ?
Cu1 W1 Cu1 80.13(6) . 8_656 ?
Cu1 W1 Cu1 80.13(6) . 11_466 ?
S1 W1 Cu1 54.48(7) 8_656 11_466 ?
S1 W1 Cu1 54.30(6) 8_656 8_656 ?
S1 W1 Cu1 117.51(8) 8_656 . ?
S1 W1 Cu1 54.30(6) 11_466 11_466 ?
S1 W1 Cu1 117.52(8) 11_466 8_656 ?
S1 W1 Cu1 54.30(6) . . ?
S1 W1 Cu1 54.48(7) 11_466 . ?
S1 W1 Cu1 54.47(7) . 8_656 ?
S1 W1 Cu1 117.51(8) . 11_466 ?
S1 W1 S1 108.43(7) . 11_466 ?
S1 W1 S1 108.43(7) . 8_656 ?
S1 W1 S1 108.43(7) 8_656 11_466 ?
S2 W1 Cu1 131.99(4) . . ?
S2 W1 Cu1 131.99(4) . 11_466 ?
S2 W1 Cu1 131.99(4) . 8_656 ?
S2 W1 S1 110.49(6) . 11_466 ?
S2 W1 S1 110.49(6) . 8_656 ?
S2 W1 S1 110.49(6) . . ?
Cl1 Cu1 W1 162.58(9) . . ?
Cl1 Cu1 S1 123.53(9) . . ?
Cl1 Cu1 S1 123.50(10) . 11_466 ?
S1 Cu1 W1 53.50(7) . . ?
S1 Cu1 W1 53.45(7) 11_466 . ?
S1 Cu1 S1 106.62(14) . 11_466 ?
W1 S1 Cu1 72.08(8) . 8_656 ?
W1 S1 Cu1 72.20(8) . . ?
Cu1 S1 Cu1 97.80(12) . 8_656 ?
C4 N1 C5 111.5(6) . . ?
C4 N1 C7 113.0(7) . . ?
C7 N1 C5 108.3(7) . . ?
C9 N1 C4 107.7(6) . . ?
C9 N1 C5 108.7(7) . . ?
C9 N1 C7 107.5(7) . . ?
C6 N2 C10 107.5(8) . . ?
C8 N2 C6 109.7(9) . . ?
C8 N2 C10 108.0(9) . . ?
H1A C1 H1B 117.3 . . ?
H1A C1 H1C 106.4 . . ?
H1B C1 H1C 96.0 . . ?
C2 C1 H1A 110.0 . . ?
C2 C1 H1B 111.3 . . ?
C2 C1 H1C 115.3 . . ?
C3 C2 C1 119.7(7) 11_466 . ?
C3 C2 C1 120.4(7) . . ?
C3 C2 C3 119.8(8) . 11_466 ?
C2 C3 C2 120.1(8) . 8_656 ?
C2 C3 C4 118.6(7) 8_656 . ?
C2 C3 C4 121.2(7) . . ?
N1 C4 H4A 108.1 . . ?
N1 C4 H4B 108.1 . . ?
C3 C4 N1 117.0(6) . . ?
C3 C4 H4A 108.1 . . ?
C3 C4 H4B 108.1 . . ?
H4A C4 H4B 107.3 . . ?
N1 C5 H5A 109.9 . . ?
N1 C5 H5B 109.9 . . ?
N1 C5 C6 109.0(7) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
N2 C6 C5 110.6(8) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N1 C7 H7A 110.2 . . ?
N1 C7 H7B 110.2 . . ?
N1 C7 C8 107.4(8) . . ?
H7A C7 H7B 108.5 . . ?
C8 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
N2 C8 C7 111.2(8) . . ?
N2 C8 H8A 109.4 . . ?
N2 C8 H8B 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N1 C9 H9A 109.8 . . ?
N1 C9 H9B 109.8 . . ?
N1 C9 C10 109.2(7) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
N2 C10 C9 110.9(7) . . ?
N2 C10 H10A 109.4 . . ?
N2 C10 H10B 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 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
N1 C5 C6 N2 17.0(12) . . . . ?
N1 C7 C8 N2 14.9(13) . . . . ?
N1 C9 C10 N2 14.2(11) . . . . ?
C1 C2 C3 C2 171.1(6) . . . 8_656 ?
C1 C2 C3 C4 -5.8(12) . . . . ?
C2 C3 C4 N1 90.7(9) 8_656 . . . ?
C2 C3 C4 N1 -92.4(9) . . . . ?
C3 C2 C3 C2 -4.8(15) 11_466 . . 8_656 ?
C3 C2 C3 C4 178.3(5) 11_466 . . . ?
C4 N1 C5 C6 166.9(8) . . . . ?
C4 N1 C7 C8 173.8(8) . . . . ?
C4 N1 C9 C10 173.4(8) . . . . ?
C5 N1 C4 C3 68.6(9) . . . . ?
C5 N1 C7 C8 49.8(10) . . . . ?
C5 N1 C9 C10 -65.7(10) . . . . ?
C6 N2 C8 C7 -67.0(12) . . . . ?
C6 N2 C10 C9 50.7(10) . . . . ?
C7 N1 C4 C3 -53.6(9) . . . . ?
C7 N1 C5 C6 -68.1(10) . . . . ?
C7 N1 C9 C10 51.4(10) . . . . ?
C8 N2 C6 C5 48.7(12) . . . . ?
C8 N2 C10 C9 -67.6(11) . . . . ?
C9 N1 C4 C3 -172.2(8) . . . . ?
C9 N1 C5 C6 48.4(10) . . . . ?
C9 N1 C7 C8 -67.5(10) . . . . ?
C10 N2 C6 C5 -68.5(11) . . . . ?
C10 N2 C8 C7 49.9(12) . . . . ?

