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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2201480'
loop_
_audit_author_name
_audit_author_address
'Jian-Hong Liao'
;Department of Chemistry, National Dong Hwa University
Taiwan
;
_audit_update_record             
;
2022-12-26 deposited with the CCDC.	2023-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C108 H231 Cu27 N12 S24, 2[C4 H10 O]'
_chemical_formula_sum            'C116 H251 Cu27 N12 O2 S24'
_chemical_formula_weight         4331.29

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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   26.758(2)
_cell_length_b                   26.758(2)
_cell_length_c                   29.967(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21457(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4607
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      25.03

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             8856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.879
_shelx_estimated_absorpt_T_min   0.762
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6536
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15132
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.522
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             9311
_reflns_number_gt                5333
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 

 The diethyl ether as solvent molecules potentially located 
 around the cluster has been masked by using the SQUEEZE program.
 The masked solvent molecules were also included in the formula.

;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0884P)²+105.9326P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9311
_refine_ls_number_parameters     413
_refine_ls_number_restraints     189
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1962
_refine_ls_wR_factor_gt          0.1512
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      7.115
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 1.0404(2) 0.4036(3) -0.0082(3) 0.0342(16) Uani 1 1 d . . . . .
C2 C 0.8836(3) 0.4328(3) 0.1417(3) 0.0383(17) Uani 1 1 d . . . . .
C3 C 0.8496(3) 0.2868(3) -0.0192(3) 0.0427(18) Uani 1 1 d . . . . .
C4 C 1.0629(3) 0.4915(3) -0.0225(3) 0.0410(18) Uani 1 1 d . . . . .
H4A H 1.048468 0.498111 0.007289 0.049 Uiso 1 1 calc R U . . .
H4B H 1.048793 0.516286 -0.043572 0.049 Uiso 1 1 calc R U . . .
C5 C 1.1198(3) 0.4984(3) -0.0203(3) 0.0461(19) Uani 1 1 d . . . . .
H5A H 1.135042 0.470072 -0.003940 0.055 Uiso 1 1 calc R U . . .
H5B H 1.133873 0.498979 -0.050838 0.055 Uiso 1 1 calc R U . . .
C6 C 1.1316(4) 0.5469(3) 0.0033(3) 0.067(3) Uani 1 1 d . . . . .
H6A H 1.120812 0.544279 0.034844 0.080 Uiso 1 1 calc R U . . .
H6B H 1.112164 0.574188 -0.010715 0.080 Uiso 1 1 calc R U . . .
C7 C 1.1865(4) 0.5603(4) 0.0020(4) 0.080(3) Uani 1 1 d . . . . .
H7A H 1.206539 0.530578 0.008953 0.119 Uiso 1 1 calc R U . . .
H7B H 1.193425 0.586430 0.024037 0.119 Uiso 1 1 calc R U . . .
H7C H 1.195257 0.572417 -0.027854 0.119 Uiso 1 1 calc R U . . .
C8 C 1.0383(3) 0.4357(3) -0.0854(3) 0.0426(18) Uani 1 1 d . . . . .
H8A H 1.045730 0.401001 -0.094891 0.051 Uiso 1 1 calc R U . . .
H8B H 1.060524 0.458431 -0.102260 0.051 Uiso 1 1 calc R U . . .
C9 C 0.9843(3) 0.4478(3) -0.0961(3) 0.0438(18) Uani 1 1 d . . . . .
H9A H 0.962784 0.424114 -0.079609 0.053 Uiso 1 1 calc R U . . .
H9B H 0.977024 0.481724 -0.084588 0.053 Uiso 1 1 calc R U . . .
C10 C 0.9698(3) 0.4462(3) -0.1440(3) 0.053(2) Uani 1 1 d . . . . .
H10A H 0.974196 0.411796 -0.155436 0.064 Uiso 1 1 calc R U . . .
H10B H 0.992145 0.468487 -0.161289 0.064 Uiso 1 1 calc R U . . .
C11 C 0.9158(3) 0.4624(3) -0.1512(3) 0.065(3) Uani 1 1 d . . . . .
H11A H 0.893482 0.440130 -0.134529 0.098 Uiso 1 1 calc R U . . .
H11B H 0.907702 0.460717 -0.183034 0.098 Uiso 1 1 calc R U . . .
H11C H 0.911446 0.496773 -0.140558 0.098 Uiso 1 1 calc R U . . .
C12 C 0.8844(3) 0.5028(3) 0.1956(3) 0.057(2) Uani 1 1 d . . . . .
H12A H 0.870382 0.536450 0.190039 0.069 Uiso 1 1 calc R U . . .
H12B H 0.920358 0.503713 0.188010 0.069 Uiso 1 1 calc R U . . .
C13 C 0.8787(4) 0.4904(4) 0.2448(3) 0.071(3) Uani 1 1 d . . . . .
H13A H 0.898087 0.515103 0.262287 0.085 Uiso 1 1 calc R U . . .
H13B H 0.843143 0.494280 0.253087 0.085 Uiso 1 1 calc R U . . .
C14 C 0.8954(4) 0.4389(4) 0.2583(3) 0.069(3) Uani 1 1 d . . . . .
H14A H 0.930898 0.434640 0.249658 0.083 Uiso 1 1 calc R U . . .
H14B H 0.875660 0.414012 0.241342 0.083 Uiso 1 1 calc R U . . .
C15 C 0.8904(4) 0.4276(5) 0.3074(3) 0.085(3) Uani 1 1 d . . . . .
H15A H 0.910012 0.451797 0.324557 0.127 Uiso 1 1 calc R U . . .
H15B H 0.902652 0.393785 0.313362 0.127 Uiso 1 1 calc R U . . .
H15C H 0.855144 0.429988 0.316056 0.127 Uiso 1 1 calc R U . . .
C16 C 0.8044(3) 0.4665(3) 0.1694(3) 0.057(2) Uani 1 1 d . . . . .
H16A H 0.794092 0.485779 0.196113 0.068 Uiso 1 1 calc R U . . .
H16B H 0.792209 0.431827 0.172984 0.068 Uiso 1 1 calc R U . . .
C17 C 0.7806(3) 0.4901(4) 0.1272(3) 0.061(2) Uani 1 1 d . . . . .
H17A H 0.790626 0.525603 0.125108 0.074 Uiso 1 1 calc R U . . .
H17B H 0.793274 0.472611 0.100370 0.074 Uiso 1 1 calc R U . . .
C18 C 0.7237(4) 0.4865(4) 0.1284(4) 0.089(4) Uani 1 1 d . . . . .
H18A H 0.713454 0.451113 0.131459 0.107 Uiso 1 1 calc R U . . .
H18B H 0.710698 0.505132 0.154519 0.107 Uiso 1 1 calc R U . . .
C19 C 0.7021(5) 0.5080(6) 0.0862(6) 0.154(7) Uani 1 1 d . . . . .
H19A H 0.711580 0.543305 0.083667 0.231 Uiso 1 1 calc R U . . .
H19B H 0.665601 0.505231 0.086906 0.231 Uiso 1 1 calc R U . . .
H19C H 0.715115 0.489583 0.060411 0.231 Uiso 1 1 calc R U . . .
C20 C 0.7639(3) 0.3079(4) -0.0415(3) 0.065(2) Uani 1 1 d . . . . .
H20A H 0.750805 0.326933 -0.067322 0.078 Uiso 1 1 calc R U . . .
H20B H 0.763532 0.330379 -0.015200 0.078 Uiso 1 1 calc R U . . .
C21 C 0.7305(3) 0.2640(4) -0.0327(4) 0.077(3) Uani 1 1 d . . . . .
H21A H 0.742750 0.245770 -0.006091 0.092 Uiso 1 1 calc R U . . .
H21B H 0.731759 0.240945 -0.058459 0.092 Uiso 1 1 calc R U . . .
C22 C 0.6755(4) 0.2808(6) -0.0247(5) 0.116(5) Uani 1 1 d . . . . .
H22A H 0.674460 0.305560 -0.000143 0.139 Uiso 1 1 calc R U . . .
H22B H 0.662443 0.297068 -0.051987 0.139 Uiso 1 1 calc R U . . .
C23 C 0.6424(5) 0.2356(7) -0.0127(6) 0.161(7) Uani 1 1 d . . . . .
H23A H 0.608010 0.246909 -0.007788 0.242 Uiso 1 1 calc R U . . .
H23B H 0.643110 0.211396 -0.037183 0.242 Uiso 1 1 calc R U . . .
H23C H 0.655109 0.219876 0.014584 0.242 Uiso 1 1 calc R U . . .
C24 C 0.8266(4) 0.2808(4) -0.0985(3) 0.068(3) Uani 1 1 d D . . . .
H24A H 0.796103 0.267112 -0.112615 0.082 Uiso 1 1 calc R U . . .
H24B H 0.852943 0.254917 -0.100112 0.082 Uiso 1 1 calc R U . . .
C25 C 0.8437(5) 0.3270(4) -0.1247(3) 0.091(3) Uani 1 1 d D . . . .
H25A H 0.876165 0.339083 -0.113053 0.109 Uiso 1 1 calc R U . . .
H25B H 0.818873 0.354165 -0.121740 0.109 Uiso 1 1 calc R U . . .
C26 C 0.8491(6) 0.3116(5) -0.1742(4) 0.140(6) Uani 1 1 d D U . . .
H26A H 0.868920 0.280416 -0.175427 0.168 Uiso 1 1 calc R U . . .
H26B H 0.815382 0.303856 -0.185859 0.168 Uiso 1 1 calc R U . . .
C27 C 0.8732(8) 0.3493(7) -0.2051(5) 0.193(9) Uani 1 1 d D U . . .
H27A H 0.874568 0.335631 -0.235370 0.290 Uiso 1 1 calc R U . . .
H27B H 0.853402 0.380180 -0.205164 0.290 Uiso 1 1 calc R U . . .
H27C H 0.907125 0.356658 -0.194696 0.290 Uiso 1 1 calc R U . . .
H1M H 0.933(2) 0.360(2) 0.049(2) 0.029(17) Uiso 1 1 d . . . . .
H2M H 1.1036(4) 0.3150(4) 0.0463(3) 0.037(19) Uiso 1 1 d D . . . .
H3M H 1.000000 0.250000 0.0448(4) 0.050 Uiso 1 2 d DS U P . .
H4M H 1.0183(3) 0.3419(3) 0.1362(3) 0.050 Uiso 1 1 d D U . . .
H0 H 1.000000 0.250000 0.125000 0.050 Uiso 1 4 d S U P . .
Cu1 Cu 1.05646(3) 0.28306(3) 0.01803(3) 0.0410(3) Uani 1 1 d D . . . .
Cu2 Cu 0.96434(4) 0.31170(3) 0.01759(4) 0.0444(3) Uani 1 1 d D . . . .
Cu3 Cu 0.89555(3) 0.33069(3) 0.07675(3) 0.0397(3) Uani 1 1 d . . . . .
Cu4 Cu 0.97700(4) 0.38109(3) 0.08342(3) 0.0440(3) Uani 1 1 d D . . . .
Cu5 Cu 1.06608(4) 0.34357(4) 0.08653(3) 0.0478(3) Uani 1 1 d D . . . .
Cu6 Cu 1.12414(4) 0.26461(3) 0.07846(3) 0.0438(3) Uani 1 1 d D . . . .
Cu7 Cu 0.96427(7) 0.26746(7) 0.09008(7) 0.0381(5) Uani 0.5 1 d D . P . .
Cu8 Cu 1.04629(15) 0.27548(13) 0.13352(15) 0.0416(10) Uani 0.25 1 d D . P . .
N1 N 1.0482(2) 0.4409(2) -0.0370(2) 0.0345(13) Uani 1 1 d . . . . .
N2 N 0.8590(2) 0.4663(2) 0.1663(2) 0.0459(16) Uani 1 1 d . . . . .
N3 N 0.8159(3) 0.2922(2) -0.0508(3) 0.0526(17) Uani 1 1 d . . . . .
S1 S 1.04664(7) 0.41672(7) 0.04784(7) 0.0384(5) Uani 1 1 d . . . . .
S2 S 1.02463(7) 0.34517(6) -0.02958(7) 0.0364(4) Uani 1 1 d . . . . .
S3 S 0.84997(7) 0.38486(7) 0.11865(7) 0.0438(5) Uani 1 1 d . . . . .
S4 S 0.94780(7) 0.44032(7) 0.13252(7) 0.0388(5) Uani 1 1 d . . . . .
S5 S 0.83076(7) 0.29461(7) 0.03544(7) 0.0431(5) Uani 1 1 d . . . . .
S6 S 0.91064(8) 0.27346(7) -0.03479(7) 0.0455(5) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.338(9) . ?
C1 S1 1.723(8) . ?
C1 S2 1.741(7) . ?
C2 N2 1.334(9) . ?
C2 S3 1.712(8) . ?
C2 S4 1.752(7) . ?
C3 N3 1.316(10) . ?
C3 S5 1.726(9) . ?
C3 S6 1.735(8) . ?
C4 N1 1.475(9) . ?
C4 C5 1.534(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.512(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.514(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N1 1.481(9) . ?
C8 C9 1.514(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.488(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.523(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N2 1.479(10) . ?
C12 C13 1.518(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.504(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.507(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N2 1.464(10) . ?
C16 C17 1.550(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.527(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.506(16) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N3 1.481(10) . ?
C20 C21 1.499(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.557(14) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.542(18) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N3 1.491(11) . ?
C24 C25 1.533(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.544(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.514(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Cu1 S2 2.350(2) . ?
Cu1 S6 2.359(2) 6_654 ?
Cu1 Cu2 2.5813(13) . ?
Cu1 Cu2 2.5959(13) 6_654 ?
Cu1 Cu7 2.607(2) 6_654 ?
Cu1 Cu6 2.6085(13) . ?
Cu1 Cu5 2.6271(14) . ?
Cu1 H2M 1.745(10) . ?
Cu1 H3M 1.925(4) . ?
Cu2 S2 2.324(2) . ?
Cu2 S6 2.361(2) . ?
Cu2 Cu7 2.474(2) . ?
Cu2 Cu3 2.6057(13) . ?
Cu2 Cu4 2.7303(14) . ?
Cu2 Cu8 3.005(5) 12_756 ?
Cu2 H1M 1.79(6) . ?
Cu2 H3M 2.074(4) . ?
Cu3 S3 2.273(2) . ?
Cu3 S5 2.339(2) . ?
Cu3 Cu7 2.530(2) . ?
Cu3 Cu4 2.5707(13) . ?
Cu3 Cu8 2.594(4) 12_756 ?
Cu3 Cu6 2.6044(13) 6_654 ?
Cu3 Cu5 2.6441(14) 12_756 ?
Cu3 H1M 1.53(6) . ?
Cu4 S4 2.299(2) . ?
Cu4 S1 2.349(2) . ?
Cu4 Cu8 2.477(4) 12_756 ?
Cu4 Cu5 2.5879(13) . ?
Cu4 Cu6 2.6567(15) 12_756 ?
Cu4 H1M 1.67(6) . ?
Cu5 S1 2.334(2) . ?
Cu5 Cu8 2.363(4) . ?
Cu5 Cu6 2.6340(13) . ?
Cu5 S3 2.734(2) 15_665 ?
Cu5 Cu8 2.900(4) 12_756 ?
Cu5 Cu7 2.987(2) 15_665 ?
Cu5 H2M 1.744(10) . ?
Cu5 H4M 1.962(9) . ?
Cu6 S4 2.348(2) 15_665 ?
Cu6 S5 2.373(2) 6_654 ?
Cu6 Cu7 2.540(2) 6_654 ?
Cu6 Cu8 2.673(5) . ?
Cu6 H2M 1.746(10) . ?
Cu7 Cu8 1.139(5) 12_756 ?
Cu7 Cu8 1.759(5) 6_654 ?
Cu7 Cu7 2.129(4) 6_654 ?
Cu7 Cu8 2.494(4) 15_665 ?
Cu7 Cu8 2.561(4) . ?
Cu7 Cu7 2.578(3) 15_665 ?
Cu7 Cu7 2.578(3) 12_756 ?
Cu7 H3M 1.725(8) . ?
Cu7 H0 1.4925(18) . ?
Cu8 Cu8 2.063(5) 12_756 ?
Cu8 Cu8 2.064(5) 15_665 ?
Cu8 Cu8 2.828(7) 6_654 ?
Cu8 H4M 1.930(7) . ?
Cu8 H0 1.437(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 S1 117.5(5) . . ?
N1 C1 S2 118.0(6) . . ?
S1 C1 S2 124.5(4) . . ?
N2 C2 S3 117.9(6) . . ?
N2 C2 S4 119.5(6) . . ?
S3 C2 S4 122.6(4) . . ?
N3 C3 S5 117.9(6) . . ?
N3 C3 S6 118.4(6) . . ?
S5 C3 S6 123.7(5) . . ?
N1 C4 C5 112.8(6) . . ?
N1 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
N1 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C4 109.3(7) . . ?
C6 C5 H5A 109.8 . . ?
C4 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
C5 C6 C7 113.2(9) . . ?
C5 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.8 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 111.0(6) . . ?
N1 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C8 116.6(7) . . ?
C10 C9 H9A 108.1 . . ?
C8 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
C8 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C9 C10 C11 112.1(7) . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 112.8(7) . . ?
N2 C12 H12A 109.0 . . ?
C13 C12 H12A 109.0 . . ?
N2 C12 H12B 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C12 115.6(8) . . ?
C14 C13 H13A 108.4 . . ?
C12 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
C12 C13 H13B 108.4 . . ?
H13A C13 H13B 107.4 . . ?
C13 C14 C15 114.7(9) . . ?
C13 C14 H14A 108.6 . . ?
C15 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
C15 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C17 111.0(7) . . ?
N2 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
N2 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 111.4(8) . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C17 109.8(10) . . ?
C19 C18 H18A 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C21 111.7(8) . . ?
N3 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
N3 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 C22 111.3(9) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C21 110.6(12) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 C25 112.6(8) . . ?
N3 C24 H24A 109.1 . . ?
C25 C24 H24A 109.1 . . ?
N3 C24 H24B 109.1 . . ?
C25 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 C26 107.8(9) . . ?
C24 C25 H25A 110.2 . . ?
C26 C25 H25A 110.2 . . ?
C24 C25 H25B 110.2 . . ?
C26 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
C27 C26 C25 116.7(12) . . ?
C27 C26 H26A 108.1 . . ?
C25 C26 H26A 108.1 . . ?
C27 C26 H26B 108.1 . . ?
C25 C26 H26B 108.1 . . ?
H26A C26 H26B 107.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
S2 Cu1 S6 100.44(8) . 6_654 ?
S2 Cu1 Cu2 56.01(5) . . ?
S6 Cu1 Cu2 122.90(7) 6_654 . ?
S2 Cu1 Cu2 127.59(6) . 6_654 ?
S6 Cu1 Cu2 56.67(6) 6_654 6_654 ?
Cu2 Cu1 Cu2 94.89(4) . 6_654 ?
S2 Cu1 Cu7 142.41(7) . 6_654 ?
S6 Cu1 Cu7 107.61(7) 6_654 6_654 ?
Cu2 Cu1 Cu7 87.43(5) . 6_654 ?
Cu2 Cu1 Cu7 56.78(5) 6_654 6_654 ?
S2 Cu1 Cu6 143.80(6) . . ?
S6 Cu1 Cu6 94.89(6) 6_654 . ?
Cu2 Cu1 Cu6 136.29(5) . . ?
Cu2 Cu1 Cu6 88.14(4) 6_654 . ?
Cu7 Cu1 Cu6 58.30(5) 6_654 . ?
S2 Cu1 Cu5 94.24(6) . . ?
S6 Cu1 Cu5 151.96(7) 6_654 . ?
Cu2 Cu1 Cu5 85.10(4) . . ?
Cu2 Cu1 Cu5 128.83(5) 6_654 . ?
Cu7 Cu1 Cu5 72.14(6) 6_654 . ?
Cu6 Cu1 Cu5 60.41(4) . . ?
S2 Cu1 H2M 102.1(3) . . ?
S6 Cu1 H2M 111.7(3) 6_654 . ?
Cu2 Cu1 H2M 123.2(3) . . ?
Cu2 Cu1 H2M 129.5(3) 6_654 . ?
Cu7 Cu1 H2M 90.3(4) 6_654 . ?
Cu6 Cu1 H2M 41.7(3) . . ?
Cu5 Cu1 H2M 41.2(3) . . ?
S2 Cu1 H3M 107.06(17) . . ?
S6 Cu1 H3M 106.12(19) 6_654 . ?
Cu2 Cu1 H3M 52.36(11) . . ?
Cu2 Cu1 H3M 52.06(11) 6_654 . ?
Cu7 Cu1 H3M 41.4(2) 6_654 . ?
Cu6 Cu1 H3M 99.7(2) . . ?
Cu5 Cu1 H3M 92.0(3) . . ?
H2M Cu1 H3M 126.2(5) . . ?
S2 Cu2 S6 100.67(8) . . ?
S2 Cu2 Cu7 135.96(8) . . ?
S6 Cu2 Cu7 112.08(8) . . ?
S2 Cu2 Cu1 56.96(5) . . ?
S6 Cu2 Cu1 117.12(6) . . ?
Cu7 Cu2 Cu1 81.62(6) . . ?
S2 Cu2 Cu1 121.89(6) . 6_654 ?
S6 Cu2 Cu1 56.61(6) . 6_654 ?
Cu7 Cu2 Cu1 61.84(6) . 6_654 ?
Cu1 Cu2 Cu1 85.10(4) . 6_654 ?
S2 Cu2 Cu3 145.98(6) . . ?
S6 Cu2 Cu3 96.14(6) . . ?
Cu7 Cu2 Cu3 59.69(5) . . ?
Cu1 Cu2 Cu3 136.80(5) . . ?
Cu1 Cu2 Cu3 92.04(4) 6_654 . ?
S2 Cu2 Cu4 95.23(6) . . ?
S6 Cu2 Cu4 148.27(6) . . ?
Cu7 Cu2 Cu4 72.00(6) . . ?
Cu1 Cu2 Cu4 94.57(4) . . ?
Cu1 Cu2 Cu4 133.41(5) 6_654 . ?
Cu3 Cu2 Cu4 57.55(4) . . ?
S2 Cu2 Cu8 126.14(9) . 12_756 ?
S6 Cu2 Cu8 130.65(10) . 12_756 ?
Cu7 Cu2 Cu8 21.29(8) . 12_756 ?
Cu1 Cu2 Cu8 82.39(7) . 12_756 ?
Cu1 Cu2 Cu8 83.13(9) 6_654 12_756 ?
Cu3 Cu2 Cu8 54.53(7) . 12_756 ?
Cu4 Cu2 Cu8 50.90(8) . 12_756 ?
S2 Cu2 H1M 111.2(19) . . ?
S6 Cu2 H1M 111.8(19) . . ?
Cu7 Cu2 H1M 84(2) . . ?
Cu1 Cu2 H1M 131.0(19) . . ?
Cu1 Cu2 H1M 126.8(19) 6_654 . ?
Cu3 Cu2 H1M 34.8(19) . . ?
Cu4 Cu2 H1M 36.5(19) . . ?
Cu8 Cu2 H1M 68(2) 12_756 . ?
S2 Cu2 H3M 103.08(17) . . ?
S6 Cu2 H3M 101.32(18) . . ?
Cu7 Cu2 H3M 43.5(2) . . ?
Cu1 Cu2 H3M 47.33(11) . . ?
Cu1 Cu2 H3M 47.08(11) 6_654 . ?
Cu3 Cu2 H3M 102.3(2) . . ?
Cu4 Cu2 H3M 101.6(2) . . ?
Cu8 Cu2 H3M 57.4(3) 12_756 . ?
H1M Cu2 H3M 126(2) . . ?
S3 Cu3 S5 99.08(8) . . ?
S3 Cu3 Cu7 136.82(8) . . ?
S5 Cu3 Cu7 110.25(7) . . ?
S3 Cu3 Cu4 94.45(6) . . ?
S5 Cu3 Cu4 152.39(7) . . ?
Cu7 Cu3 Cu4 73.88(6) . . ?
S3 Cu3 Cu8 114.20(12) . 12_756 ?
S5 Cu3 Cu8 134.44(11) . 12_756 ?
Cu7 Cu3 Cu8 25.63(10) . 12_756 ?
Cu4 Cu3 Cu8 57.31(9) . 12_756 ?
S3 Cu3 Cu6 120.33(6) . 6_654 ?
S5 Cu3 Cu6 57.06(6) . 6_654 ?
Cu7 Cu3 Cu6 59.29(5) . 6_654 ?
Cu4 Cu3 Cu6 133.13(5) . 6_654 ?
Cu8 Cu3 Cu6 78.95(10) 12_756 6_654 ?
S3 Cu3 Cu2 151.57(7) . . ?
S5 Cu3 Cu2 94.76(6) . . ?
Cu7 Cu3 Cu2 57.57(5) . . ?
Cu4 Cu3 Cu2 63.66(4) . . ?
Cu8 Cu3 Cu2 70.59(10) 12_756 . ?
Cu6 Cu3 Cu2 88.01(4) 6_654 . ?
S3 Cu3 Cu5 67.07(6) . 12_756 ?
S5 Cu3 Cu5 122.74(7) . 12_756 ?
Cu7 Cu3 Cu5 70.49(6) . 12_756 ?
Cu4 Cu3 Cu5 84.72(4) . 12_756 ?
Cu8 Cu3 Cu5 53.62(10) 12_756 12_756 ?
Cu6 Cu3 Cu5 81.84(4) 6_654 12_756 ?
Cu2 Cu3 Cu5 124.21(5) . 12_756 ?
S3 Cu3 H1M 109(2) . . ?
S5 Cu3 H1M 114(2) . . ?
Cu7 Cu3 H1M 87(2) . . ?
Cu4 Cu3 H1M 39(2) . . ?
Cu8 Cu3 H1M 84(2) 12_756 . ?
Cu6 Cu3 H1M 130(2) 6_654 . ?
Cu2 Cu3 H1M 42(2) . . ?
Cu5 Cu3 H1M 123(2) 12_756 . ?
S4 Cu4 S1 106.27(7) . . ?
S4 Cu4 Cu8 111.49(12) . 12_756 ?
S1 Cu4 Cu8 125.08(10) . 12_756 ?
S4 Cu4 Cu3 97.07(6) . . ?
S1 Cu4 Cu3 148.23(7) . . ?
Cu8 Cu4 Cu3 61.83(10) 12_756 . ?
S4 Cu4 Cu5 123.87(7) . . ?
S1 Cu4 Cu5 56.17(5) . . ?
Cu8 Cu4 Cu5 69.81(9) 12_756 . ?
Cu3 Cu4 Cu5 125.46(5) . . ?
S4 Cu4 Cu6 56.01(6) . 12_756 ?
S1 Cu4 Cu6 114.36(6) . 12_756 ?
Cu8 Cu4 Cu6 62.65(12) 12_756 12_756 ?
Cu3 Cu4 Cu6 96.44(4) . 12_756 ?
Cu5 Cu4 Cu6 81.91(4) . 12_756 ?
S4 Cu4 Cu2 152.74(7) . . ?
S1 Cu4 Cu2 92.67(6) . . ?
Cu8 Cu4 Cu2 70.29(12) 12_756 . ?
Cu3 Cu4 Cu2 58.79(4) . . ?
Cu5 Cu4 Cu2 82.91(4) . . ?
Cu6 Cu4 Cu2 132.93(5) 12_756 . ?
S4 Cu4 H1M 113(2) . . ?
S1 Cu4 H1M 114(2) . . ?
Cu8 Cu4 H1M 85(2) 12_756 . ?
Cu3 Cu4 H1M 35(2) . . ?
Cu5 Cu4 H1M 123(2) . . ?
Cu6 Cu4 H1M 131(2) 12_756 . ?
Cu2 Cu4 H1M 40(2) . . ?
S1 Cu5 Cu8 153.24(12) . . ?
S1 Cu5 Cu4 56.74(6) . . ?
Cu8 Cu5 Cu4 96.56(11) . . ?
S1 Cu5 Cu1 96.14(6) . . ?
Cu8 Cu5 Cu1 88.19(11) . . ?
Cu4 Cu5 Cu1 96.94(4) . . ?
S1 Cu5 Cu6 139.36(7) . . ?
Cu8 Cu5 Cu6 64.42(11) . . ?
Cu4 Cu5 Cu6 148.34(5) . . ?
Cu1 Cu5 Cu6 59.45(3) . . ?
S1 Cu5 Cu3 115.40(6) . 15_665 ?
Cu8 Cu5 Cu3 62.11(11) . 15_665 ?
Cu4 Cu5 Cu3 97.41(4) . 15_665 ?
Cu1 Cu5 Cu3 148.24(5) . 15_665 ?
Cu6 Cu5 Cu3 95.23(4) . 15_665 ?
S1 Cu5 S3 86.02(7) . 15_665 ?
Cu8 Cu5 S3 106.51(11) . 15_665 ?
Cu4 Cu5 S3 115.05(6) . 15_665 ?
Cu1 Cu5 S3 142.23(6) . 15_665 ?
Cu6 Cu5 S3 95.23(5) . 15_665 ?
Cu3 Cu5 S3 49.96(5) 15_665 15_665 ?
S1 Cu5 Cu8 109.36(9) . 12_756 ?
Cu8 Cu5 Cu8 44.74(14) . 12_756 ?
Cu4 Cu5 Cu8 53.30(8) . 12_756 ?
Cu1 Cu5 Cu8 83.69(10) . 12_756 ?
Cu6 Cu5 Cu8 100.18(8) . 12_756 ?
Cu3 Cu5 Cu8 82.46(10) 15_665 12_756 ?
S3 Cu5 Cu8 131.13(11) 15_665 12_756 ?
S1 Cu5 Cu7 134.69(7) . 15_665 ?
Cu8 Cu5 Cu7 20.64(11) . 15_665 ?
Cu4 Cu5 Cu7 80.00(5) . 15_665 ?
Cu1 Cu5 Cu7 102.31(5) . 15_665 ?
Cu6 Cu5 Cu7 84.77(5) . 15_665 ?
Cu3 Cu5 Cu7 52.98(4) 15_665 15_665 ?
S3 Cu5 Cu7 102.57(7) 15_665 15_665 ?
Cu8 Cu5 Cu7 34.73(9) 12_756 15_665 ?
S1 Cu5 H2M 98.8(4) . . ?
Cu8 Cu5 H2M 101.7(4) . . ?
Cu4 Cu5 H2M 132.5(3) . . ?
Cu1 Cu5 H2M 41.2(3) . . ?
Cu6 Cu5 H2M 41.0(3) . . ?
Cu3 Cu5 H2M 129.9(3) 15_665 . ?
S3 Cu5 H2M 101.2(3) 15_665 . ?
Cu8 Cu5 H2M 120.6(4) 12_756 . ?
Cu7 Cu5 H2M 122.2(4) 15_665 . ?
S1 Cu5 H4M 104.5(2) . . ?
Cu8 Cu5 H4M 52.0(2) . . ?
Cu4 Cu5 H4M 55.7(2) . . ?
Cu1 Cu5 H4M 121.0(3) . . ?
Cu6 Cu5 H4M 115.8(2) . . ?
Cu3 Cu5 H4M 49.7(3) 15_665 . ?
S3 Cu5 H4M 94.5(3) 15_665 . ?
Cu8 Cu5 H4M 37.4(3) 12_756 . ?
Cu7 Cu5 H4M 31.4(2) 15_665 . ?
H2M Cu5 H4M 152.7(5) . . ?
S4 Cu6 S5 99.97(8) 15_665 6_654 ?
S4 Cu6 Cu7 141.13(8) 15_665 6_654 ?
S5 Cu6 Cu7 108.82(7) 6_654 6_654 ?
S4 Cu6 Cu3 125.58(6) 15_665 6_654 ?
S5 Cu6 Cu3 55.83(6) 6_654 6_654 ?
Cu7 Cu6 Cu3 58.90(5) 6_654 6_654 ?
S4 Cu6 Cu1 142.02(6) 15_665 . ?
S5 Cu6 Cu1 95.87(6) 6_654 . ?
Cu7 Cu6 Cu1 60.82(6) 6_654 . ?
Cu3 Cu6 Cu1 91.78(4) 6_654 . ?
S4 Cu6 Cu5 93.18(6) 15_665 . ?
S5 Cu6 Cu5 152.33(7) 6_654 . ?
Cu7 Cu6 Cu5 73.09(5) 6_654 . ?
Cu3 Cu6 Cu5 131.90(5) 6_654 . ?
Cu1 Cu6 Cu5 60.15(4) . . ?
S4 Cu6 Cu4 54.28(6) 15_665 15_665 ?
S5 Cu6 Cu4 124.12(6) 6_654 15_665 ?
Cu7 Cu6 Cu4 87.56(6) 6_654 15_665 ?
Cu3 Cu6 Cu4 96.69(4) 6_654 15_665 ?
Cu1 Cu6 Cu4 136.27(5) . 15_665 ?
Cu5 Cu6 Cu4 83.24(4) . 15_665 ?
S4 Cu6 Cu8 103.51(10) 15_665 . ?
S5 Cu6 Cu8 143.55(10) 6_654 . ?
Cu7 Cu6 Cu8 39.33(9) 6_654 . ?
Cu3 Cu6 Cu8 87.76(8) 6_654 . ?
Cu1 Cu6 Cu8 82.34(9) . . ?
Cu5 Cu6 Cu8 52.87(8) . . ?
Cu4 Cu6 Cu8 55.38(9) 15_665 . ?
S4 Cu6 H2M 100.4(3) 15_665 . ?
S5 Cu6 H2M 112.1(3) 6_654 . ?
Cu7 Cu6 H2M 92.5(4) 6_654 . ?
Cu3 Cu6 H2M 133.0(3) 6_654 . ?
Cu1 Cu6 H2M 41.6(3) . . ?
Cu5 Cu6 H2M 41.0(3) . . ?
Cu4 Cu6 H2M 120.3(3) 15_665 . ?
Cu8 Cu6 H2M 90.6(4) . . ?
Cu8 Cu7 Cu8 88.1(2) 12_756 6_654 ?
Cu8 Cu7 Cu7 94.6(2) 12_756 6_654 ?
Cu8 Cu7 Cu7 81.80(14) 6_654 6_654 ?
Cu8 Cu7 Cu2 106.6(2) 12_756 . ?
Cu8 Cu7 Cu2 164.2(2) 6_654 . ?
Cu7 Cu7 Cu2 102.09(7) 6_654 . ?
Cu8 Cu7 Cu8 94.8(3) 12_756 15_665 ?
Cu8 Cu7 Cu8 54.82(12) 6_654 15_665 ?
Cu7 Cu7 Cu8 27.07(10) 6_654 15_665 ?
Cu2 Cu7 Cu8 127.26(13) . 15_665 ?
Cu8 Cu7 Cu3 80.3(2) 12_756 . ?
Cu8 Cu7 Cu3 115.90(15) 6_654 . ?
Cu7 Cu7 Cu3 161.16(13) 6_654 . ?
Cu2 Cu7 Cu3 62.75(5) . . ?
Cu8 Cu7 Cu3 169.97(13) 15_665 . ?
Cu8 Cu7 Cu6 123.3(2) 12_756 6_654 ?
Cu8 Cu7 Cu6 74.41(16) 6_654 6_654 ?
Cu7 Cu7 Cu6 133.50(14) 6_654 6_654 ?
Cu2 Cu7 Cu6 92.41(7) . 6_654 ?
Cu8 Cu7 Cu6 115.09(13) 15_665 6_654 ?
Cu3 Cu7 Cu6 61.81(5) . 6_654 ?
Cu8 Cu7 Cu8 51.93(17) 12_756 . ?
Cu8 Cu7 Cu8 79.4(2) 6_654 . ?
Cu7 Cu7 Cu8 42.84(11) 6_654 . ?
Cu2 Cu7 Cu8 113.93(11) . . ?
Cu8 Cu7 Cu8 48.17(8) 15_665 . ?
Cu3 Cu7 Cu8 130.32(14) . . ?
Cu6 Cu7 Cu8 153.65(12) 6_654 . ?
Cu8 Cu7 Cu7 34.3(2) 12_756 15_665 ?
Cu8 Cu7 Cu7 67.16(17) 6_654 15_665 ?
Cu7 Cu7 Cu7 65.62(5) 6_654 15_665 ?
Cu2 Cu7 Cu7 128.44(10) . 15_665 ?
Cu8 Cu7 Cu7 60.62(10) 15_665 15_665 ?
Cu3 Cu7 Cu7 113.74(11) . 15_665 ?
Cu6 Cu7 Cu7 133.59(11) 6_654 15_665 ?
Cu8 Cu7 Cu7 25.60(10) . 15_665 ?
Cu8 Cu7 Cu7 76.4(2) 12_756 12_756 ?
Cu8 Cu7 Cu7 21.41(14) 6_654 12_756 ?
Cu7 Cu7 Cu7 65.62(5) 6_654 12_756 ?
Cu2 Cu7 Cu7 167.68(10) . 12_756 ?
Cu8 Cu7 Cu7 40.54(11) 15_665 12_756 ?
Cu3 Cu7 Cu7 129.43(11) . 12_756 ?
Cu6 Cu7 Cu7 95.82(9) 6_654 12_756 ?
Cu8 Cu7 Cu7 58.06(11) . 12_756 ?
Cu7 Cu7 Cu7 48.77(9) 15_665 12_756 ?
Cu8 Cu7 Cu1 168.0(2) 12_756 6_654 ?
Cu8 Cu7 Cu1 103.88(17) 6_654 6_654 ?
Cu7 Cu7 Cu1 87.90(7) 6_654 6_654 ?
Cu2 Cu7 Cu1 61.38(6) . 6_654 ?
Cu8 Cu7 Cu1 92.74(11) 15_665 6_654 ?
Cu3 Cu7 Cu1 93.52(7) . 6_654 ?
Cu6 Cu7 Cu1 60.88(5) 6_654 6_654 ?
Cu8 Cu7 Cu1 130.29(14) . 6_654 ?
Cu7 Cu7 Cu1 152.64(9) 15_665 6_654 ?
Cu7 Cu7 Cu1 115.24(9) 12_756 6_654 ?
Cu8 Cu7 Cu5 47.02(19) 12_756 12_756 ?
Cu8 Cu7 Cu5 69.91(13) 6_654 12_756 ?
Cu7 Cu7 Cu5 131.04(5) 6_654 12_756 ?
Cu2 Cu7 Cu5 116.01(7) . 12_756 ?
Cu8 Cu7 Cu5 113.86(12) 15_665 12_756 ?
Cu3 Cu7 Cu5 56.54(5) . 12_756 ?
Cu6 Cu7 Cu5 76.44(6) 6_654 12_756 ?
Cu8 Cu7 Cu5 91.91(14) . 12_756 ?
Cu7 Cu7 Cu5 66.78(9) 15_665 12_756 ?
Cu7 Cu7 Cu5 74.99(9) 12_756 12_756 ?
Cu1 Cu7 Cu5 136.49(8) 6_654 12_756 ?
Cu8 Cu7 H3M 126.6(3) 12_756 . ?
Cu8 Cu7 H3M 119.6(2) 6_654 . ?
Cu7 Cu7 H3M 51.9(2) 6_654 . ?
Cu2 Cu7 H3M 55.82(19) . . ?
Cu8 Cu7 H3M 72.6(2) 15_665 . ?
Cu3 Cu7 H3M 117.4(2) . . ?
Cu6 Cu7 H3M 108.47(17) 6_654 . ?
Cu8 Cu7 H3M 87.0(2) . . ?
Cu7 Cu7 H3M 112.6(2) 15_665 . ?
Cu7 Cu7 H3M 112.6(2) 12_756 . ?
Cu1 Cu7 H3M 47.60(15) 6_654 . ?
Cu5 Cu7 H3M 169.91(13) 12_756 . ?
Cu8 Cu7 H0 64.6(2) 12_756 . ?
Cu8 Cu7 H0 51.65(15) 6_654 . ?
Cu7 Cu7 H0 44.52(8) 6_654 . ?
Cu2 Cu7 H0 139.90(11) . . ?
Cu8 Cu7 H0 30.97(10) 15_665 . ?
Cu3 Cu7 H0 141.77(12) . . ?
Cu6 Cu7 H0 125.94(11) 6_654 . ?
Cu8 Cu7 H0 28.45(10) . . ?
Cu7 Cu7 H0 30.28(4) 15_665 . ?
Cu7 Cu7 H0 30.28(4) 12_756 . ?
Cu1 Cu7 H0 123.68(11) 6_654 . ?
Cu5 Cu7 H0 87.25(9) 12_756 . ?
H3M Cu7 H0 96.4(2) . . ?
Cu7 Cu8 Cu7 124.3(3) 15_665 6_654 ?
Cu7 Cu8 Cu8 58.4(2) 15_665 12_756 ?
Cu7 Cu8 Cu8 81.0(2) 6_654 12_756 ?
Cu7 Cu8 Cu8 102.3(3) 15_665 15_665 ?
Cu7 Cu8 Cu8 33.47(17) 6_654 15_665 ?
Cu8 Cu8 Cu8 86.49(12) 12_756 15_665 ?
Cu7 Cu8 Cu5 112.3(3) 15_665 . ?
Cu7 Cu8 Cu5 95.7(2) 6_654 . ?
Cu8 Cu8 Cu5 81.5(2) 12_756 . ?
Cu8 Cu8 Cu5 129.1(3) 15_665 . ?
Cu7 Cu8 Cu4 110.4(3) 15_665 15_665 ?
Cu7 Cu8 Cu4 115.2(2) 6_654 15_665 ?
Cu8 Cu8 Cu4 163.5(3) 12_756 15_665 ?
Cu8 Cu8 Cu4 108.7(2) 15_665 15_665 ?
Cu5 Cu8 Cu4 93.08(13) . 15_665 ?
Cu7 Cu8 Cu7 58.3(2) 15_665 12_756 ?
Cu7 Cu8 Cu7 72.30(15) 6_654 12_756 ?
Cu8 Cu8 Cu7 67.61(11) 12_756 12_756 ?
Cu8 Cu8 Cu7 44.16(14) 15_665 12_756 ?
Cu5 Cu8 Cu7 148.09(18) . 12_756 ?
Cu4 Cu8 Cu7 118.83(15) 15_665 12_756 ?
Cu7 Cu8 Cu7 78.0(2) 15_665 . ?
Cu7 Cu8 Cu7 55.36(14) 6_654 . ?
Cu8 Cu8 Cu7 25.75(13) 12_756 . ?
Cu8 Cu8 Cu7 64.22(13) 15_665 . ?
Cu5 Cu8 Cu7 87.35(13) . . ?
Cu4 Cu8 Cu7 170.5(2) 15_665 . ?
Cu7 Cu8 Cu7 61.31(11) 12_756 . ?
Cu7 Cu8 Cu3 74.0(2) 15_665 15_665 ?
Cu7 Cu8 Cu3 158.2(3) 6_654 15_665 ?
Cu8 Cu8 Cu3 102.9(3) 12_756 15_665 ?
Cu8 Cu8 Cu3 165.3(3) 15_665 15_665 ?
Cu5 Cu8 Cu3 64.27(9) . 15_665 ?
Cu4 Cu8 Cu3 60.87(9) 15_665 15_665 ?
Cu7 Cu8 Cu3 129.2(2) 12_756 15_665 ?
Cu7 Cu8 Cu3 127.28(17) . 15_665 ?
Cu7 Cu8 Cu6 169.4(3) 15_665 . ?
Cu7 Cu8 Cu6 66.26(17) 6_654 . ?
Cu8 Cu8 Cu6 127.0(3) 12_756 . ?
Cu8 Cu8 Cu6 87.5(3) 15_665 . ?
Cu5 Cu8 Cu6 62.71(11) . . ?
Cu4 Cu8 Cu6 61.97(10) 15_665 . ?
Cu7 Cu8 Cu6 131.10(17) 12_756 . ?
Cu7 Cu8 Cu6 110.19(18) . . ?
Cu3 Cu8 Cu6 95.47(12) 15_665 . ?
Cu7 Cu8 Cu8 61.5(2) 15_665 6_654 ?
Cu7 Cu8 Cu8 62.90(15) 6_654 6_654 ?
Cu8 Cu8 Cu8 46.75(6) 12_756 6_654 ?
Cu8 Cu8 Cu8 46.75(6) 15_665 6_654 ?
Cu5 Cu8 Cu8 124.62(17) . 6_654 ?
Cu4 Cu8 Cu8 142.16(17) 15_665 6_654 ?
Cu7 Cu8 Cu8 23.66(10) 12_756 6_654 ?
Cu7 Cu8 Cu8 37.70(12) . 6_654 ?
Cu3 Cu8 Cu8 134.7(2) 15_665 6_654 ?
Cu6 Cu8 Cu8 129.07(15) . 6_654 ?
Cu7 Cu8 Cu5 106.5(2) 15_665 15_665 ?
Cu7 Cu8 Cu5 75.36(13) 6_654 15_665 ?
Cu8 Cu8 Cu5 135.28(16) 12_756 15_665 ?
Cu8 Cu8 Cu5 53.71(16) 15_665 15_665 ?
Cu5 Cu8 Cu5 137.58(18) . 15_665 ?
Cu4 Cu8 Cu5 56.89(8) 15_665 15_665 ?
Cu7 Cu8 Cu5 69.23(10) 12_756 15_665 ?
Cu7 Cu8 Cu5 117.42(14) . 15_665 ?
Cu3 Cu8 Cu5 113.03(13) 15_665 15_665 ?
Cu6 Cu8 Cu5 76.06(11) . 15_665 ?
Cu8 Cu8 Cu5 88.56(15) 6_654 15_665 ?
Cu7 Cu8 H4M 59.1(4) 15_665 . ?
Cu7 Cu8 H4M 124.8(3) 6_654 . ?
Cu8 Cu8 H4M 53.2(4) 12_756 . ?
Cu8 Cu8 H4M 139.7(4) 15_665 . ?
Cu5 Cu8 H4M 53.2(3) . . ?
Cu4 Cu8 H4M 111.3(3) 15_665 . ?
Cu7 Cu8 H4M 109.1(4) 12_756 . ?
Cu7 Cu8 H4M 76.5(3) . . ?
Cu3 Cu8 H4M 50.8(3) 15_665 . ?
Cu6 Cu8 H4M 115.3(3) . . ?
Cu8 Cu8 H4M 96.0(4) 6_654 . ?
Cu5 Cu8 H4M 159.1(3) 15_665 . ?
Cu7 Cu8 H0 69.7(2) 15_665 . ?
Cu7 Cu8 H0 54.56(14) 6_654 . ?
Cu8 Cu8 H0 44.10(3) 12_756 . ?
Cu8 Cu8 H0 44.09(3) 15_665 . ?
Cu5 Cu8 H0 117.0(2) . . ?
Cu4 Cu8 H0 148.0(2) 15_665 . ?
Cu7 Cu8 H0 32.32(12) 12_756 . ?
Cu7 Cu8 H0 29.66(10) . . ?
Cu3 Cu8 H0 140.7(3) 15_665 . ?
Cu6 Cu8 H0 120.7(3) . . ?
Cu8 Cu8 H0 10.23(18) 6_654 . ?
Cu5 Cu8 H0 91.73(16) 15_665 . ?
H4M Cu8 H0 96.3(4) . . ?
C1 N1 C4 122.5(6) . . ?
C1 N1 C8 122.3(6) . . ?
C4 N1 C8 115.0(6) . . ?
C2 N2 C16 122.0(7) . . ?
C2 N2 C12 123.1(7) . . ?
C16 N2 C12 114.6(6) . . ?
C3 N3 C20 122.8(8) . . ?
C3 N3 C24 122.3(7) . . ?
C20 N3 C24 114.8(7) . . ?
C1 S1 Cu5 109.5(2) . . ?
C1 S1 Cu4 106.4(2) . . ?
Cu5 S1 Cu4 67.10(6) . . ?
C1 S2 Cu2 106.8(3) . . ?
C1 S2 Cu1 108.9(3) . . ?
Cu2 S2 Cu1 67.03(6) . . ?
C2 S3 Cu3 114.8(3) . . ?
C2 S3 Cu5 90.9(3) . 12_756 ?
Cu3 S3 Cu5 62.97(6) . 12_756 ?
C2 S4 Cu4 110.8(3) . . ?
C2 S4 Cu6 104.8(3) . 12_756 ?
Cu4 S4 Cu6 69.72(6) . 12_756 ?
C3 S5 Cu3 109.6(3) . . ?
C3 S5 Cu6 106.6(3) . 6_654 ?
Cu3 S5 Cu6 67.11(6) . 6_654 ?
C3 S6 Cu1 107.6(3) . 6_654 ?
C3 S6 Cu2 107.7(3) . . ?
Cu1 S6 Cu2 66.72(7) 6_654 . ?

_refine_diff_density_max         0.764
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.127




