# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_compound-1
_database_code_depnum_ccdc_archive 'CCDC 1566448'
loop_
_audit_author_name
_audit_author_address
'Oscar Oscar Castillo'
;University of the Basque Country
Spain
;
_audit_update_record             
;
2019-03-04 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_audit_creation_method           SHELXL

_chemical_name_systematic        
; 
triiodidobis(acetonitrile)hexacopper(I) 
;
_chemical_formula_moiety         'C22 H21 Cu6 I3 N2 S3'
_chemical_formula_sum            'C22 H21 Cu6 I3 N2 S3'
_chemical_formula_weight         1171.53

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.6948(9)
_cell_length_b                   19.1425(7)
_cell_length_c                   7.5103(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.828(2)
_cell_angle_gamma                90
_cell_volume                     2971.58(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    35240
_cell_measurement_theta_min      2.239
_cell_measurement_theta_max      25.347
_cell_measurement_wavelength     0.71073


_cell_special_details            
;

;

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    2.619
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_F_000             2192
_exptl_absorpt_coefficient_mu    7.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_T_max  0.863

_diffrn_ambient_temperature      200(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            35240
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.239
_diffrn_reflns_theta_max         25.347
_reflns_number_total             5409
_reflns_number_gt                3346
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+5.3536P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5409
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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 0.0006(4) 0.8147(4) 0.6799(10) 0.030(2) Uani 1 1 d . . . . .
C2 C -0.0396(4) 0.7694(4) 0.7623(11) 0.036(2) Uani 1 1 d . . . . .
H2 H -0.022052 0.731727 0.826280 0.044 Uiso 1 1 calc R U . . .
C3 C -0.1062(5) 0.7788(6) 0.7518(13) 0.051(3) Uani 1 1 d . . . . .
H3 H -0.132973 0.747252 0.806974 0.061 Uiso 1 1 calc R U . . .
C4 C -0.1326(5) 0.8349(6) 0.6594(13) 0.054(3) Uani 1 1 d . . . . .
H4 H -0.177202 0.840979 0.651428 0.065 Uiso 1 1 calc R U . . .
C5 C -0.0928(5) 0.8824(5) 0.5781(13) 0.051(3) Uani 1 1 d . . . . .
H5 H -0.110473 0.920663 0.516778 0.061 Uiso 1 1 calc R U . . .
C6 C -0.0267(5) 0.8723(4) 0.5892(11) 0.040(2) Uani 1 1 d . . . . .
H6 H 0.000074 0.904181 0.535679 0.048 Uiso 1 1 calc R U . . .
C7 C 0.4822(4) 0.6844(4) 0.2460(11) 0.032(2) Uani 1 1 d . . . . .
C8 C 0.5070(5) 0.6262(5) 0.1601(12) 0.046(2) Uani 1 1 d . . . . .
H8 H 0.479069 0.597340 0.093027 0.055 Uiso 1 1 calc R U . . .
C9 C 0.5725(6) 0.6109(6) 0.1731(15) 0.062(3) Uani 1 1 d . . . . .
H9 H 0.588659 0.571890 0.116256 0.075 Uiso 1 1 calc R U . . .
C10 C 0.6132(6) 0.6545(7) 0.2716(16) 0.071(3) Uani 1 1 d . . . . .
H10 H 0.657233 0.644403 0.281416 0.085 Uiso 1 1 calc R U . . .
C11 C 0.5904(5) 0.7126(7) 0.3560(16) 0.069(3) Uani 1 1 d . . . . .
H11 H 0.618673 0.741757 0.421071 0.082 Uiso 1 1 calc R U . . .
C12 C 0.5242(5) 0.7272(5) 0.3425(12) 0.047(3) Uani 1 1 d . . . . .
H12 H 0.508349 0.766319 0.399503 0.057 Uiso 1 1 calc R U . . .
C13 C 0.2465(4) 0.4743(4) 0.2750(11) 0.031(2) Uani 1 1 d . . . . .
C14 C 0.2696(5) 0.4389(5) 0.1292(12) 0.046(2) Uani 1 1 d . . . . .
H14 H 0.280844 0.463740 0.028881 0.055 Uiso 1 1 calc R U . . .
C15 C 0.2760(5) 0.3664(5) 0.1334(14) 0.053(3) Uani 1 1 d . . . . .
H15 H 0.291638 0.342856 0.036048 0.064 Uiso 1 1 calc R U . . .
C16 C 0.2594(4) 0.3302(5) 0.2797(15) 0.053(3) Uani 1 1 d . . . . .
H16 H 0.264489 0.281907 0.283830 0.064 Uiso 1 1 calc R U . . .
C17 C 0.2348(5) 0.3654(5) 0.4232(14) 0.056(3) Uani 1 1 d . . . . .
H17 H 0.221701 0.340209 0.520955 0.067 Uiso 1 1 calc R U . . .
C18 C 0.2296(5) 0.4369(4) 0.4225(13) 0.047(3) Uani 1 1 d . . . . .
H18 H 0.214831 0.460041 0.521457 0.057 Uiso 1 1 calc R U . . .
C19 C 0.4297(5) 0.4696(6) 0.3255(13) 0.048(3) Uani 1 1 d . . . . .
C20 C 0.4697(6) 0.4082(6) 0.3382(16) 0.080(4) Uani 1 1 d . . . . .
H20A H 0.507536 0.415155 0.271556 0.120 Uiso 1 1 calc R U . . .
H20B H 0.445790 0.368840 0.290685 0.120 Uiso 1 1 calc R U . . .
H20C H 0.482332 0.399565 0.460952 0.120 Uiso 1 1 calc R U . . .
C21 C 0.0666(5) 1.0322(5) 0.8401(13) 0.043(2) Uani 1 1 d . . . . .
C22 C 0.0431(6) 1.0938(5) 0.9322(15) 0.067(3) Uani 1 1 d . . . . .
H22A H 0.063292 1.134913 0.887128 0.100 Uiso 1 1 calc R U . . .
H22B H 0.053598 1.089655 1.057717 0.100 Uiso 1 1 calc R U . . .
H22C H -0.002955 1.097365 0.912333 0.100 Uiso 1 1 calc R U . . .
Cu1 Cu 0.11757(6) 0.76903(8) 0.41531(17) 0.0679(5) Uani 1 1 d . . . . .
Cu2 Cu 0.13654(7) 0.90275(7) 0.7126(2) 0.0716(5) Uani 1 1 d . . . . .
Cu3 Cu 0.24488(7) 0.88549(7) 0.48947(18) 0.0647(4) Uani 1 1 d . . . . .
Cu4 Cu 0.36557(6) 0.77749(8) 0.44233(17) 0.0603(4) Uani 1 1 d . . . . .
Cu5 Cu 0.34658(7) 0.60265(7) 0.2742(2) 0.0723(5) Uani 1 1 d . . . . .
Cu6 Cu 0.24048(7) 0.60976(7) 0.56992(18) 0.0614(4) Uani 1 1 d . . . . .
I1 I 0.24168(3) 0.74502(3) 0.49540(7) 0.03157(16) Uani 1 1 d . . . . .
I2 I 0.34516(3) 0.58532(3) 0.78361(8) 0.04292(18) Uani 1 1 d . . . . .
I3 I 0.14075(3) 0.58050(3) 0.76820(8) 0.04643(19) Uani 1 1 d . . . . .
N1 N 0.4008(4) 0.5179(5) 0.3143(14) 0.069(3) Uani 1 1 d . . . . .
N2 N 0.0851(4) 0.9860(4) 0.7712(12) 0.055(2) Uani 1 1 d . . . . .
S1 S 0.08565(11) 0.80026(11) 0.6873(3) 0.0314(5) Uani 1 1 d . . . . .
S2 S 0.39847(11) 0.70256(11) 0.2323(3) 0.0347(5) Uani 1 1 d . . . . .
S3 S 0.24185(11) 0.56760(11) 0.2757(3) 0.0350(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 C2 1.371(11) . ?
C1 C6 1.401(11) . ?
C1 S1 1.779(8) . ?
C2 C3 1.388(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(12) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.374(11) . ?
C7 C8 1.397(12) . ?
C7 S2 1.765(9) . ?
C8 C9 1.387(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.375(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(16) . ?
C10 H10 0.9300 . ?
C11 C12 1.398(14) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.378(12) . ?
C13 C14 1.392(12) . ?
C13 S3 1.789(8) . ?
C14 C15 1.396(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.358(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.389(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(12) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 N1 1.103(11) . ?
C19 C20 1.437(14) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N2 1.104(11) . ?
C21 C22 1.462(14) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
Cu1 S1 2.240(2) 4_575 ?
Cu1 S1 2.258(2) . ?
Cu1 I1 2.6491(14) . ?
Cu2 N2 1.977(9) . ?
Cu2 S1 2.230(2) . ?
Cu2 S3 2.279(3) 4_576 ?
Cu2 Cu3 2.883(2) . ?
Cu3 S3 2.334(3) 4_576 ?
Cu3 I1 2.6903(15) . ?
Cu3 I2 2.7066(16) 4_575 ?
Cu3 I3 2.7343(16) 4_575 ?
Cu3 Cu5 2.934(2) 4_576 ?
Cu4 S2 2.262(3) . ?
Cu4 S2 2.282(2) 4_576 ?
Cu4 I1 2.6869(14) . ?
Cu4 I2 2.9062(16) 4_575 ?
Cu5 N1 1.986(9) . ?
Cu5 S2 2.223(3) . ?
Cu5 S3 2.269(3) . ?
Cu6 S3 2.354(3) . ?
Cu6 I1 2.6494(14) . ?
Cu6 I3 2.6635(16) . ?
Cu6 I2 2.6729(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.5(8) . . ?
C2 C1 S1 120.7(7) . . ?
C6 C1 S1 120.8(7) . . ?
C1 C2 C3 121.0(9) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 119.8(9) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.3(10) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.2(9) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C1 121.1(9) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C12 C7 C8 118.8(9) . . ?
C12 C7 S2 120.4(7) . . ?
C8 C7 S2 120.8(7) . . ?
C9 C8 C7 121.1(10) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 118.7(11) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 121.6(11) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C12 119.1(11) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C7 C12 C11 120.7(10) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C18 C13 C14 119.4(8) . . ?
C18 C13 S3 120.0(7) . . ?
C14 C13 S3 120.5(7) . . ?
C13 C14 C15 120.1(9) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 119.9(9) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 119.8(9) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.8(9) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C13 119.9(9) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
N1 C19 C20 177.7(12) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 179.0(12) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S1 Cu1 S1 139.46(12) 4_575 . ?
S1 Cu1 I1 108.48(8) 4_575 . ?
S1 Cu1 I1 99.45(7) . . ?
N2 Cu2 S1 118.1(3) . . ?
N2 Cu2 S3 105.8(3) . 4_576 ?
S1 Cu2 S3 132.79(10) . 4_576 ?
N2 Cu2 Cu3 131.6(3) . . ?
S1 Cu2 Cu3 103.14(8) . . ?
S3 Cu2 Cu3 52.16(7) 4_576 . ?
S3 Cu3 I1 111.56(7) 4_576 . ?
S3 Cu3 I2 120.20(8) 4_576 4_575 ?
I1 Cu3 I2 103.65(5) . 4_575 ?
S3 Cu3 I3 114.34(8) 4_576 4_575 ?
I1 Cu3 I3 103.22(5) . 4_575 ?
I2 Cu3 I3 101.96(5) 4_575 4_575 ?
S3 Cu3 Cu2 50.47(7) 4_576 . ?
I1 Cu3 Cu2 94.84(5) . . ?
I2 Cu3 Cu2 161.51(6) 4_575 . ?
I3 Cu3 Cu2 73.37(5) 4_575 . ?
S3 Cu3 Cu5 49.44(7) 4_576 4_576 ?
I1 Cu3 Cu5 94.74(5) . 4_576 ?
I2 Cu3 Cu5 81.82(5) 4_575 4_576 ?
I3 Cu3 Cu5 160.05(6) 4_575 4_576 ?
Cu2 Cu3 Cu5 96.78(6) . 4_576 ?
S2 Cu4 S2 133.30(11) . 4_576 ?
S2 Cu4 I1 106.20(8) . . ?
S2 Cu4 I1 98.00(7) 4_576 . ?
S2 Cu4 I2 109.25(8) . 4_575 ?
S2 Cu4 I2 105.71(7) 4_576 4_575 ?
I1 Cu4 I2 98.60(5) . 4_575 ?
N1 Cu5 S2 116.8(3) . . ?
N1 Cu5 S3 106.9(3) . . ?
S2 Cu5 S3 136.31(10) . . ?
N1 Cu5 Cu3 123.6(3) . 4_575 ?
S2 Cu5 Cu3 99.47(8) . 4_575 ?
S3 Cu5 Cu3 51.37(7) . 4_575 ?
S3 Cu6 I1 97.82(7) . . ?
S3 Cu6 I3 119.88(8) . . ?
I1 Cu6 I3 109.82(5) . . ?
S3 Cu6 I2 117.17(8) . . ?
I1 Cu6 I2 106.39(5) . . ?
I3 Cu6 I2 104.77(5) . . ?
Cu1 I1 Cu6 101.45(5) . . ?
Cu1 I1 Cu4 147.97(5) . . ?
Cu6 I1 Cu4 106.04(5) . . ?
Cu1 I1 Cu3 81.21(5) . . ?
Cu6 I1 Cu3 168.76(5) . . ?
Cu4 I1 Cu3 75.04(5) . . ?
Cu6 I2 Cu3 71.66(5) . 4_576 ?
Cu6 I2 Cu4 100.67(4) . 4_576 ?
Cu3 I2 Cu4 71.29(4) 4_576 4_576 ?
Cu6 I3 Cu3 71.37(5) . 4_576 ?
C19 N1 Cu5 175.4(10) . . ?
C21 N2 Cu2 162.6(9) . . ?
C1 S1 Cu2 109.2(3) . . ?
C1 S1 Cu1 111.7(3) . 4_576 ?
Cu2 S1 Cu1 109.62(10) . 4_576 ?
C1 S1 Cu1 110.2(3) . . ?
Cu2 S1 Cu1 98.73(10) . . ?
Cu1 S1 Cu1 116.51(10) 4_576 . ?
C7 S2 Cu5 107.6(3) . . ?
C7 S2 Cu4 114.4(3) . . ?
Cu5 S2 Cu4 106.43(11) . . ?
C7 S2 Cu4 109.5(3) . 4_575 ?
Cu5 S2 Cu4 98.94(10) . 4_575 ?
Cu4 S2 Cu4 118.26(10) . 4_575 ?
C13 S3 Cu5 104.1(3) . . ?
C13 S3 Cu2 107.4(3) . 4_575 ?
Cu5 S3 Cu2 145.99(11) . 4_575 ?
C13 S3 Cu3 112.2(3) . 4_575 ?
Cu5 S3 Cu3 79.19(9) . 4_575 ?
Cu2 S3 Cu3 77.37(9) 4_575 4_575 ?
C13 S3 Cu6 110.4(3) . . ?
Cu5 S3 Cu6 87.66(9) . . ?
Cu2 S3 Cu6 93.12(10) 4_575 . ?
Cu3 S3 Cu6 137.31(11) 4_575 . ?

_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.164

