# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_s
_database_code_depnum_ccdc_archive 'CCDC 1482565'
_audit_update_record             
;
2016-05-29 deposited with the CCDC.
2016-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H30 Cu6 N12 S6'
_chemical_formula_weight         1132.26

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.1787(8)
_cell_length_b                   11.5351(3)
_cell_length_c                   18.4943(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.620(2)
_cell_angle_gamma                90.00
_cell_volume                     4301.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5725
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      25.10

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2256
_exptl_absorpt_coefficient_mu    3.243
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6250
_exptl_absorpt_correction_T_max  0.7814
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            16009
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         25.10
_reflns_number_total             7571
_reflns_number_gt                5725
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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     
'calc w=1/[σ²(Fo²)+(0.0482P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7571
_refine_ls_number_parameters     493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1182
_refine_ls_wR_factor_gt          0.1057
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3550(3) -0.2061(4) 0.3536(3) 0.0363(12) Uani 1 1 d . . .
C2 C 0.4021(3) -0.2728(5) 0.2724(3) 0.0514(15) Uani 1 1 d . . .
H2 H 0.4362 -0.2729 0.2556 0.062 Uiso 1 1 calc R . .
C3 C 0.3484(3) -0.3429(5) 0.2342(3) 0.0620(17) Uani 1 1 d . . .
H3 H 0.3448 -0.3875 0.1906 0.074 Uiso 1 1 calc R . .
C4 C 0.2999(3) -0.3453(5) 0.2623(3) 0.0553(15) Uani 1 1 d . . .
C5 C 0.2432(4) -0.4309(6) 0.2326(4) 0.087(2) Uani 1 1 d . . .
H5A H 0.2522 -0.4930 0.2703 0.130 Uiso 1 1 calc R . .
H5B H 0.2383 -0.4616 0.1823 0.130 Uiso 1 1 calc R . .
H5C H 0.2030 -0.3924 0.2265 0.130 Uiso 1 1 calc R . .
C6 C 0.4441(3) 0.1204(4) 0.2885(3) 0.0428(13) Uani 1 1 d . . .
C7 C 0.3901(4) 0.2272(8) 0.1787(4) 0.104(3) Uani 1 1 d . . .
H7 H 0.3889 0.2623 0.1329 0.124 Uiso 1 1 calc R . .
C8 C 0.3340(4) 0.2350(7) 0.1933(4) 0.084(2) Uani 1 1 d . . .
H8 H 0.2967 0.2762 0.1600 0.101 Uiso 1 1 calc R . .
C9 C 0.3367(3) 0.1783(6) 0.2598(3) 0.0579(16) Uani 1 1 d . . .
C10 C 0.2788(3) 0.1792(7) 0.2822(4) 0.081(2) Uani 1 1 d . . .
H10A H 0.2661 0.1009 0.2867 0.122 Uiso 1 1 calc R . .
H10B H 0.2422 0.2192 0.2421 0.122 Uiso 1 1 calc R . .
H10C H 0.2913 0.2180 0.3323 0.122 Uiso 1 1 calc R . .
C11 C 0.4468(3) 0.3112(4) 0.4595(3) 0.0385(12) Uani 1 1 d . . .
C12 C 0.4250(3) 0.4891(5) 0.4059(4) 0.0645(17) Uani 1 1 d . . .
H12 H 0.3987 0.5553 0.3916 0.077 Uiso 1 1 calc R . .
C13 C 0.4806(3) 0.4867(5) 0.3906(4) 0.0640(18) Uani 1 1 d . . .
H13 H 0.4915 0.5489 0.3663 0.077 Uiso 1 1 calc R . .
C14 C 0.5191(3) 0.3894(5) 0.4123(3) 0.0506(15) Uani 1 1 d . . .
C15 C 0.5824(3) 0.3768(6) 0.4016(4) 0.076(2) Uani 1 1 d . . .
H15A H 0.6193 0.3739 0.4527 0.114 Uiso 1 1 calc R . .
H15B H 0.5874 0.4419 0.3721 0.114 Uiso 1 1 calc R . .
H15C H 0.5809 0.3066 0.3730 0.114 Uiso 1 1 calc R . .
C16 C 0.1434(3) 0.2965(4) 0.9914(3) 0.0389(12) Uani 1 1 d . . .
C17 C 0.0955(3) 0.2331(5) 0.8628(3) 0.0539(15) Uani 1 1 d . . .
H17 H 0.0600 0.2319 0.8129 0.065 Uiso 1 1 calc R . .
C18 C 0.1510(3) 0.1707(6) 0.8744(4) 0.0638(17) Uani 1 1 d . . .
H18 H 0.1537 0.1281 0.8331 0.077 Uiso 1 1 calc R . .
C19 C 0.2026(3) 0.1723(6) 0.9483(4) 0.0648(18) Uani 1 1 d . . .
C20 C 0.2645(4) 0.1004(8) 0.9698(5) 0.112(3) Uani 1 1 d . . .
H20A H 0.3027 0.1500 0.9902 0.168 Uiso 1 1 calc R . .
H20B H 0.2628 0.0609 0.9233 0.168 Uiso 1 1 calc R . .
H20C H 0.2673 0.0445 1.0096 0.168 Uiso 1 1 calc R . .
C21 C -0.0585(3) 0.1876(4) 0.9831(3) 0.0424(13) Uani 1 1 d . . .
C22 C -0.0813(4) 0.0109(6) 1.0157(5) 0.079(2) Uani 1 1 d . . .
H22 H -0.1086 -0.0540 1.0045 0.095 Uiso 1 1 calc R . .
C23 C -0.0250(4) 0.0110(6) 1.0853(4) 0.076(2) Uani 1 1 d . . .
H23 H -0.0140 -0.0522 1.1197 0.091 Uiso 1 1 calc R . .
C24 C 0.0141(3) 0.1070(5) 1.1023(3) 0.0573(16) Uani 1 1 d . . .
C25 C 0.0765(4) 0.1160(6) 1.1751(4) 0.082(2) Uani 1 1 d . . .
H25A H 0.1097 0.1535 1.1628 0.123 Uiso 1 1 calc R . .
H25B H 0.0914 0.0397 1.1956 0.123 Uiso 1 1 calc R . .
H25C H 0.0688 0.1605 1.2143 0.123 Uiso 1 1 calc R . .
C26 C 0.0561(3) 0.6122(5) 0.8449(3) 0.0441(13) Uani 1 1 d . . .
C27 C 0.1145(4) 0.7081(8) 0.7895(4) 0.108(3) Uani 1 1 d . . .
H27 H 0.1169 0.7440 0.7457 0.129 Uiso 1 1 calc R . .
C28 C 0.1692(4) 0.7095(7) 0.8588(4) 0.094(3) Uani 1 1 d . . .
H28 H 0.2088 0.7416 0.8621 0.113 Uiso 1 1 calc R . .
C29 C 0.1645(3) 0.6625(6) 0.9232(3) 0.0575(16) Uani 1 1 d . . .
C30 C 0.2221(3) 0.6615(7) 1.0045(4) 0.085(2) Uani 1 1 d . . .
H30A H 0.2129 0.7130 1.0394 0.127 Uiso 1 1 calc R . .
H30B H 0.2617 0.6864 0.9999 0.127 Uiso 1 1 calc R . .
H30C H 0.2284 0.5843 1.0258 0.127 Uiso 1 1 calc R . .
Cu1 Cu 0.40489(3) 0.05158(5) 0.41356(4) 0.04386(19) Uani 1 1 d . . .
Cu2 Cu 0.48767(3) -0.11094(6) 0.40036(4) 0.0466(2) Uani 1 1 d . . .
Cu3 Cu 0.54376(3) 0.13859(6) 0.46846(4) 0.04515(19) Uani 1 1 d . . .
Cu4 Cu 0.09294(3) 0.54796(5) 1.01004(3) 0.04151(18) Uani 1 1 d . . .
Cu5 Cu 0.00944(3) 0.38537(6) 0.91105(4) 0.04538(19) Uani 1 1 d . . .
Cu6 Cu 0.04208(3) 0.35480(6) 1.07192(4) 0.04571(19) Uani 1 1 d . . .
N1 N 0.4073(2) -0.2047(4) 0.3327(2) 0.0416(10) Uani 1 1 d . . .
N2 N 0.3027(2) -0.2747(4) 0.3218(2) 0.0443(11) Uani 1 1 d . . .
N3 N 0.4456(3) 0.1732(5) 0.2256(3) 0.0717(16) Uani 1 1 d . . .
N4 N 0.3918(2) 0.1205(4) 0.3074(2) 0.0426(11) Uani 1 1 d . . .
N5 N 0.4071(2) 0.4052(4) 0.4390(3) 0.0553(13) Uani 1 1 d . . .
N6 N 0.5020(2) 0.3007(3) 0.4467(2) 0.0413(11) Uani 1 1 d . . .
N7 N 0.0904(2) 0.2963(4) 0.9211(2) 0.0409(10) Uani 1 1 d . . .
N8 N 0.1997(2) 0.2369(4) 1.0085(3) 0.0507(12) Uani 1 1 d . . .
N9 N -0.0026(2) 0.1957(4) 1.0509(3) 0.0439(11) Uani 1 1 d . . .
N10 N -0.0998(3) 0.0961(4) 0.9631(3) 0.0627(14) Uani 1 1 d . . .
N11 N 0.1079(2) 0.6132(4) 0.9165(2) 0.0414(11) Uani 1 1 d . . .
N12 N 0.0568(3) 0.6583(5) 0.7796(3) 0.0791(18) Uani 1 1 d . . .
S1 S 0.35752(7) -0.11139(11) 0.42924(8) 0.0392(3) Uani 1 1 d . . .
S2 S 0.42363(7) 0.19396(11) 0.50349(8) 0.0407(3) Uani 1 1 d . . .
S3 S 0.51657(7) 0.04717(11) 0.35059(7) 0.0394(3) Uani 1 1 d . . .
S4 S 0.14088(7) 0.38205(11) 1.06891(7) 0.0398(3) Uani 1 1 d . . .
S5 S -0.08014(7) 0.30554(11) 0.91701(7) 0.0414(3) Uani 1 1 d . . .
S6 S -0.01850(7) 0.54799(11) 0.83625(7) 0.0398(3) 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 N2 1.322(6) . ?
C1 N1 1.368(6) . ?
C1 S1 1.758(5) . ?
C2 N1 1.328(6) . ?
C2 C3 1.367(8) . ?
C3 C4 1.376(8) . ?
C4 N2 1.350(7) . ?
C4 C5 1.511(9) . ?
C6 N3 1.326(6) . ?
C6 N4 1.345(6) . ?
C6 S3 1.754(6) . ?
C7 N3 1.329(8) . ?
C7 C8 1.380(9) . ?
C8 C9 1.372(8) . ?
C9 N4 1.348(7) . ?
C9 C10 1.504(8) . ?
C11 N6 1.345(6) . ?
C11 N5 1.348(6) . ?
C11 S2 1.762(5) . ?
C12 N5 1.294(7) . ?
C12 C13 1.375(8) . ?
C13 C14 1.365(8) . ?
C14 N6 1.341(6) . ?
C14 C15 1.505(8) . ?
C16 N8 1.342(6) . ?
C16 N7 1.342(6) . ?
C16 S4 1.760(5) . ?
C17 N7 1.344(6) . ?
C17 C18 1.363(8) . ?
C18 C19 1.370(9) . ?
C19 N8 1.363(7) . ?
C19 C20 1.509(9) . ?
C21 N10 1.343(7) . ?
C21 N9 1.350(7) . ?
C21 S5 1.757(5) . ?
C22 N10 1.321(8) . ?
C22 C23 1.371(10) . ?
C23 C24 1.361(8) . ?
C24 N9 1.339(7) . ?
C24 C25 1.478(9) . ?
C26 N12 1.326(6) . ?
C26 N11 1.343(7) . ?
C26 S6 1.758(6) . ?
C27 N12 1.344(9) . ?
C27 C28 1.349(10) . ?
C28 C29 1.353(8) . ?
C29 N11 1.336(7) . ?
C29 C30 1.514(8) . ?
Cu1 N4 2.024(4) . ?
Cu1 S1 2.2305(14) . ?
Cu1 S2 2.2495(14) . ?
Cu1 Cu2 2.7052(9) . ?
Cu1 Cu3 2.9664(9) 3_656 ?
Cu1 Cu3 2.9865(10) . ?
Cu2 N1 2.013(4) . ?
Cu2 S2 2.2438(15) 3_656 ?
Cu2 S3 2.2531(14) . ?
Cu2 Cu3 2.8075(9) 3_656 ?
Cu3 N6 2.051(4) . ?
Cu3 S1 2.2407(15) 3_656 ?
Cu3 S3 2.2656(14) . ?
Cu3 Cu2 2.8075(9) 3_656 ?
Cu3 Cu1 2.9664(9) 3_656 ?
Cu4 N11 2.037(4) . ?
Cu4 S4 2.2392(14) . ?
Cu4 S5 2.2529(14) 3_567 ?
Cu4 Cu5 2.7338(9) . ?
Cu4 Cu6 2.9363(9) . ?
Cu4 Cu6 2.9565(10) 3_567 ?
Cu5 N7 2.009(4) . ?
Cu5 S5 2.2339(15) . ?
Cu5 S6 2.2589(14) . ?
Cu5 Cu6 2.7759(9) . ?
Cu6 N9 2.045(4) . ?
Cu6 S4 2.2374(15) . ?
Cu6 S6 2.2703(14) 3_567 ?
Cu6 Cu4 2.9564(10) 3_567 ?
S1 Cu3 2.2407(15) 3_656 ?
S2 Cu2 2.2438(15) 3_656 ?
S5 Cu4 2.2529(14) 3_567 ?
S6 Cu6 2.2703(14) 3_567 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 124.9(4) . . ?
N2 C1 S1 117.2(4) . . ?
N1 C1 S1 117.9(4) . . ?
N1 C2 C3 122.5(5) . . ?
C2 C3 C4 117.7(5) . . ?
N2 C4 C3 121.3(6) . . ?
N2 C4 C5 116.0(6) . . ?
C3 C4 C5 122.7(6) . . ?
N3 C6 N4 124.6(5) . . ?
N3 C6 S3 116.4(4) . . ?
N4 C6 S3 119.0(4) . . ?
N3 C7 C8 124.7(6) . . ?
C9 C8 C7 116.0(6) . . ?
N4 C9 C8 120.7(5) . . ?
N4 C9 C10 117.9(5) . . ?
C8 C9 C10 121.4(6) . . ?
N6 C11 N5 124.0(5) . . ?
N6 C11 S2 118.3(4) . . ?
N5 C11 S2 117.7(4) . . ?
N5 C12 C13 124.2(5) . . ?
C14 C13 C12 117.4(5) . . ?
N6 C14 C13 120.1(5) . . ?
N6 C14 C15 117.0(5) . . ?
C13 C14 C15 122.9(5) . . ?
N8 C16 N7 125.5(5) . . ?
N8 C16 S4 116.0(4) . . ?
N7 C16 S4 118.5(4) . . ?
N7 C17 C18 122.2(6) . . ?
C17 C18 C19 118.3(6) . . ?
N8 C19 C18 121.3(6) . . ?
N8 C19 C20 115.6(6) . . ?
C18 C19 C20 123.1(6) . . ?
N10 C21 N9 124.5(5) . . ?
N10 C21 S5 117.4(5) . . ?
N9 C21 S5 118.1(4) . . ?
N10 C22 C23 124.9(6) . . ?
C24 C23 C22 117.5(6) . . ?
N9 C24 C23 119.8(6) . . ?
N9 C24 C25 118.1(6) . . ?
C23 C24 C25 122.1(6) . . ?
N12 C26 N11 124.4(5) . . ?
N12 C26 S6 117.0(4) . . ?
N11 C26 S6 118.6(4) . . ?
N12 C27 C28 124.2(6) . . ?
C27 C28 C29 117.6(6) . . ?
N11 C29 C28 120.2(6) . . ?
N11 C29 C30 117.4(5) . . ?
C28 C29 C30 122.4(6) . . ?
N4 Cu1 S1 124.90(13) . . ?
N4 Cu1 S2 109.76(13) . . ?
S1 Cu1 S2 118.11(5) . . ?
N4 Cu1 Cu2 90.76(12) . . ?
S1 Cu1 Cu2 78.57(4) . . ?
S2 Cu1 Cu2 130.49(5) . . ?
N4 Cu1 Cu3 149.32(12) . 3_656 ?
S1 Cu1 Cu3 48.58(4) . 3_656 ?
S2 Cu1 Cu3 95.74(4) . 3_656 ?
Cu2 Cu1 Cu3 59.13(2) . 3_656 ?
N4 Cu1 Cu3 84.76(13) . . ?
S1 Cu1 Cu3 135.56(5) . . ?
S2 Cu1 Cu3 69.91(4) . . ?
Cu2 Cu1 Cu3 67.73(2) . . ?
Cu3 Cu1 Cu3 88.45(3) 3_656 . ?
N1 Cu2 S2 121.33(12) . 3_656 ?
N1 Cu2 S3 120.64(12) . . ?
S2 Cu2 S3 111.38(6) 3_656 . ?
N1 Cu2 Cu1 88.31(12) . . ?
S2 Cu2 Cu1 128.92(4) 3_656 . ?
S3 Cu2 Cu1 78.18(4) . . ?
N1 Cu2 Cu3 90.13(11) . 3_656 ?
S2 Cu2 Cu3 73.62(4) 3_656 3_656 ?
S3 Cu2 Cu3 131.33(4) . 3_656 ?
Cu1 Cu2 Cu3 65.08(2) . 3_656 ?
N6 Cu3 S1 119.74(13) . 3_656 ?
N6 Cu3 S3 108.56(12) . . ?
S1 Cu3 S3 121.47(5) 3_656 . ?
N6 Cu3 Cu2 91.06(11) . 3_656 ?
S1 Cu3 Cu2 76.20(4) 3_656 3_656 ?
S3 Cu3 Cu2 135.74(4) . 3_656 ?
N6 Cu3 Cu1 145.29(11) . 3_656 ?
S1 Cu3 Cu1 48.29(4) 3_656 3_656 ?
S3 Cu3 Cu1 103.31(4) . 3_656 ?
Cu2 Cu3 Cu1 55.80(2) 3_656 3_656 ?
N6 Cu3 Cu1 85.52(13) . . ?
S1 Cu3 Cu1 138.29(4) 3_656 . ?
S3 Cu3 Cu1 72.12(4) . . ?
Cu2 Cu3 Cu1 70.33(2) 3_656 . ?
Cu1 Cu3 Cu1 91.55(3) 3_656 . ?
N11 Cu4 S4 121.09(13) . . ?
N11 Cu4 S5 109.70(13) . 3_567 ?
S4 Cu4 S5 120.18(5) . 3_567 ?
N11 Cu4 Cu5 89.39(13) . . ?
S4 Cu4 Cu5 77.95(4) . . ?
S5 Cu4 Cu5 134.15(5) 3_567 . ?
N11 Cu4 Cu6 146.78(12) . . ?
S4 Cu4 Cu6 48.98(4) . . ?
S5 Cu4 Cu6 99.86(4) 3_567 . ?
Cu5 Cu4 Cu6 58.50(2) . . ?
N11 Cu4 Cu6 85.00(12) . 3_567 ?
S4 Cu4 Cu6 138.42(5) . 3_567 ?
S5 Cu4 Cu6 70.68(4) 3_567 3_567 ?
Cu5 Cu4 Cu6 70.01(3) . 3_567 ?
Cu6 Cu4 Cu6 90.93(3) . 3_567 ?
N7 Cu5 S5 124.30(12) . . ?
N7 Cu5 S6 119.20(12) . . ?
S5 Cu5 S6 110.48(6) . . ?
N7 Cu5 Cu4 87.67(12) . . ?
S5 Cu5 Cu4 128.17(4) . . ?
S6 Cu5 Cu4 77.11(4) . . ?
N7 Cu5 Cu6 90.70(11) . . ?
S5 Cu5 Cu6 74.63(4) . . ?
S6 Cu5 Cu6 130.12(4) . . ?
Cu4 Cu5 Cu6 64.40(2) . . ?
N9 Cu6 S4 121.55(13) . . ?
N9 Cu6 S6 109.96(12) . 3_567 ?
S4 Cu6 S6 118.85(6) . 3_567 ?
N9 Cu6 Cu5 91.19(12) . . ?
S4 Cu6 Cu5 77.07(4) . . ?
S6 Cu6 Cu5 134.47(5) 3_567 . ?
N9 Cu6 Cu4 147.28(12) . . ?
S4 Cu6 Cu4 49.04(4) . . ?
S6 Cu6 Cu4 99.35(4) 3_567 . ?
Cu5 Cu6 Cu4 57.10(2) . . ?
N9 Cu6 Cu4 86.33(13) . 3_567 ?
S4 Cu6 Cu4 136.66(4) . 3_567 ?
S6 Cu6 Cu4 72.33(4) 3_567 3_567 ?
Cu5 Cu6 Cu4 69.27(2) . 3_567 ?
Cu4 Cu6 Cu4 89.07(3) . 3_567 ?
C2 N1 C1 116.2(5) . . ?
C2 N1 Cu2 125.8(4) . . ?
C1 N1 Cu2 117.8(3) . . ?
C1 N2 C4 117.2(5) . . ?
C6 N3 C7 115.6(5) . . ?
C6 N4 C9 118.4(4) . . ?
C6 N4 Cu1 117.5(4) . . ?
C9 N4 Cu1 123.6(3) . . ?
C12 N5 C11 116.1(5) . . ?
C14 N6 C11 118.2(4) . . ?
C14 N6 Cu3 126.5(3) . . ?
C11 N6 Cu3 114.7(3) . . ?
C16 N7 C17 116.4(5) . . ?
C16 N7 Cu5 118.5(3) . . ?
C17 N7 Cu5 125.0(4) . . ?
C16 N8 C19 116.3(5) . . ?
C24 N9 C21 118.8(5) . . ?
C24 N9 Cu6 125.6(4) . . ?
C21 N9 Cu6 115.1(3) . . ?
C22 N10 C21 114.5(6) . . ?
C29 N11 C26 118.7(4) . . ?
C29 N11 Cu4 123.9(4) . . ?
C26 N11 Cu4 117.3(3) . . ?
C26 N12 C27 114.8(5) . . ?
C1 S1 Cu1 106.33(16) . . ?
C1 S1 Cu3 106.33(17) . 3_656 ?
Cu1 S1 Cu3 83.12(5) . 3_656 ?
C11 S2 Cu2 111.45(18) . 3_656 ?
C11 S2 Cu1 102.62(16) . . ?
Cu2 S2 Cu1 96.04(5) 3_656 . ?
C6 S3 Cu2 108.57(18) . . ?
C6 S3 Cu3 102.13(17) . . ?
Cu2 S3 Cu3 89.46(5) . . ?
C16 S4 Cu6 107.79(18) . . ?
C16 S4 Cu4 104.67(17) . . ?
Cu6 S4 Cu4 81.98(5) . . ?
C21 S5 Cu5 111.29(19) . . ?
C21 S5 Cu4 103.31(16) . 3_567 ?
Cu5 S5 Cu4 93.26(5) . 3_567 ?
C26 S6 Cu5 106.61(18) . . ?
C26 S6 Cu6 103.02(18) . 3_567 ?
Cu5 S6 Cu6 92.40(5) . 3_567 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.088
####################################################################### 
# 
# 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_s
_database_code_depnum_ccdc_archive 'CCDC 1482566'
_audit_update_record             
;
2016-05-29 deposited with the CCDC.
2016-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H30 Cu12 I6 N12 S6'
_chemical_formula_weight         2274.90

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   11.5116(4)
_cell_length_b                   11.0849(4)
_cell_length_c                   20.7805(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.415(3)
_cell_angle_gamma                90.00
_cell_volume                     2629.52(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3486
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      25.10

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112
_exptl_absorpt_coefficient_mu    8.544
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3606
_exptl_absorpt_correction_T_max  0.5135
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            9691
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         25.10
_reflns_number_total             4680
_reflns_number_gt                3486
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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     
'calc w=1/[σ²(Fo²)+(0.0129P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4680
_refine_ls_number_parameters     301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0519
_refine_ls_wR_factor_gt          0.0478
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_restrained_S_all      0.905
_refine_ls_shift/su_max          0.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.6029(4) 0.6964(4) 1.0064(2) 0.0311(12) Uani 1 1 d . . .
C12 C 0.6415(5) 0.2126(5) 0.8147(3) 0.0341(14) Uani 1 1 d . . .
H12 H 0.5948 0.1499 0.7963 0.041 Uiso 1 1 calc R . .
N3 N 1.0994(4) 0.3410(4) 0.8644(2) 0.0376(13) Uani 1 1 d . . .
C10 C 1.3018(6) 0.3925(6) 0.7115(3) 0.067(2) Uani 1 1 d . . .
H10A H 1.2538 0.4262 0.6747 0.101 Uiso 1 1 calc R . .
H10B H 1.3355 0.3181 0.6992 0.101 Uiso 1 1 calc R . .
H10C H 1.3633 0.4482 0.7265 0.101 Uiso 1 1 calc R . .
N1 N 0.7006(4) 0.5153(4) 1.0403(2) 0.0287(11) Uani 1 1 d . . .
C9 C 1.2278(5) 0.3690(6) 0.7650(3) 0.0444(17) Uani 1 1 d . . .
C6 C 1.1108(5) 0.4475(5) 0.8343(3) 0.0353(15) Uani 1 1 d . . .
C1 C 0.6934(5) 0.6198(5) 1.0075(3) 0.0260(13) Uani 1 1 d . . .
C2 C 0.6165(5) 0.4880(5) 1.0767(3) 0.0340(15) Uani 1 1 d . . .
N6 N 0.7735(4) 0.3959(4) 0.8677(2) 0.0252(11) Uani 1 1 d . . .
N4 N 1.1738(4) 0.4666(4) 0.7867(2) 0.0358(12) Uani 1 1 d . . .
N5 N 0.7127(4) 0.1915(4) 0.8702(2) 0.0272(11) Uani 1 1 d . . .
I1 I 0.67923(4) 0.02147(4) 1.031752(19) 0.04246(12) Uani 1 1 d . . .
I2 I 1.04850(3) 0.05467(4) 1.102265(17) 0.03505(11) Uani 1 1 d . . .
I3 I 0.58752(4) -0.12371(4) 0.83188(2) 0.04466(13) Uani 1 1 d . . .
Cu2 Cu 0.88639(6) 0.52023(6) 0.91271(4) 0.03629(19) Uani 1 1 d . . .
Cu4 Cu 0.89470(6) 0.06403(7) 1.00045(4) 0.0420(2) Uani 1 1 d . . .
Cu5 Cu 0.72630(7) 0.02060(6) 0.90694(4) 0.0414(2) Uani 1 1 d . . .
Cu1 Cu 0.85089(6) 0.41895(6) 1.03553(3) 0.0377(2) Uani 1 1 d . . .
Cu3 Cu 1.04222(6) 0.33901(7) 0.95110(4) 0.0407(2) Uani 1 1 d . . .
Cu6 Cu 0.61961(8) -0.15506(7) 0.95296(4) 0.0532(2) Uani 1 1 d . . .
S1 S 0.80886(12) 0.66849(12) 0.96746(7) 0.0288(3) Uani 1 1 d . . .
S2 S 1.04256(12) 0.57553(12) 0.86428(7) 0.0294(3) Uani 1 1 d . . .
S3 S 0.86990(12) 0.26714(12) 0.96815(7) 0.0274(3) Uani 1 1 d . . .
C11 C 0.7763(4) 0.2858(5) 0.8952(3) 0.0246(13) Uani 1 1 d . . .
C14 C 0.7030(5) 0.4136(5) 0.8125(3) 0.0311(14) Uani 1 1 d . . .
C13 C 0.6348(5) 0.3212(5) 0.7845(3) 0.0363(15) Uani 1 1 d . . .
H13 H 0.5855 0.3328 0.7459 0.044 Uiso 1 1 calc R . .
C3 C 0.5238(5) 0.5656(6) 1.0795(3) 0.0419(16) Uani 1 1 d . . .
H3 H 0.4658 0.5486 1.1055 0.050 Uiso 1 1 calc R . .
C4 C 0.5196(5) 0.6682(6) 1.0429(3) 0.0426(17) Uani 1 1 d . . .
H4 H 0.4564 0.7203 1.0435 0.051 Uiso 1 1 calc R . .
C15 C 0.6992(6) 0.5382(5) 0.7845(3) 0.0473(17) Uani 1 1 d . . .
H15A H 0.6545 0.5897 0.8092 0.071 Uiso 1 1 calc R . .
H15B H 0.6631 0.5357 0.7403 0.071 Uiso 1 1 calc R . .
H15C H 0.7774 0.5690 0.7863 0.071 Uiso 1 1 calc R . .
C8 C 1.2187(6) 0.2570(6) 0.7919(3) 0.0524(19) Uani 1 1 d . . .
H8 H 1.2560 0.1904 0.7766 0.063 Uiso 1 1 calc R . .
C7 C 1.1542(6) 0.2465(6) 0.8412(3) 0.0505(18) Uani 1 1 d . . .
H7 H 1.1472 0.1711 0.8598 0.061 Uiso 1 1 calc R . .
C5 C 0.6298(5) 0.3723(5) 1.1132(3) 0.0484(18) Uani 1 1 d . . .
H5A H 0.6542 0.3102 1.0857 0.073 Uiso 1 1 calc R . .
H5B H 0.5561 0.3504 1.1270 0.073 Uiso 1 1 calc R . .
H5C H 0.6875 0.3817 1.1506 0.073 Uiso 1 1 calc R . .


_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
N2 C4 1.334(7) . ?
N2 C1 1.343(6) . ?
N2 Cu6 2.009(4) 1_565 ?
C12 N5 1.346(6) . ?
C12 C13 1.354(7) . ?
N3 C7 1.344(7) . ?
N3 C6 1.350(7) . ?
N3 Cu3 1.996(5) . ?
C10 C9 1.509(8) . ?
N1 C2 1.339(6) . ?
N1 C1 1.341(6) . ?
N1 Cu1 2.046(4) . ?
C9 N4 1.353(7) . ?
C9 C8 1.371(8) . ?
C6 N4 1.317(7) . ?
C6 S2 1.774(6) . ?
C1 S1 1.742(5) . ?
C2 C3 1.378(7) . ?
C2 C5 1.488(7) . ?
N6 C14 1.332(6) . ?
N6 C11 1.346(6) . ?
N6 Cu2 2.037(4) . ?
N5 C11 1.342(6) . ?
N5 Cu5 2.042(4) . ?
I1 Cu6 2.5867(9) . ?
I1 Cu4 2.6859(8) . ?
I1 Cu5 2.7172(9) . ?
I2 Cu4 2.5797(8) . ?
I2 Cu4 2.6600(8) 3_757 ?
I2 Cu5 2.7535(9) 3_757 ?
I3 Cu6 2.5195(9) . ?
I3 Cu5 2.6271(8) . ?
Cu2 S1 2.2481(15) . ?
Cu2 S2 2.2555(15) . ?
Cu2 Cu3 2.7423(10) . ?
Cu2 Cu1 2.8653(10) . ?
Cu4 S3 2.3562(15) . ?
Cu4 Cu5 2.6064(10) . ?
Cu4 I2 2.6600(8) 3_757 ?
Cu4 Cu4 2.8116(15) 3_757 ?
Cu5 Cu6 2.5529(10) . ?
Cu5 I2 2.7535(9) 3_757 ?
Cu1 S3 2.2179(15) . ?
Cu1 S2 2.2768(16) 3_767 ?
Cu1 Cu3 2.9498(10) 3_767 ?
Cu3 S3 2.2084(15) . ?
Cu3 S1 2.2497(16) 3_767 ?
Cu3 Cu1 2.9498(10) 3_767 ?
Cu6 N2 2.009(4) 1_545 ?
S1 Cu3 2.2497(16) 3_767 ?
S2 Cu1 2.2768(16) 3_767 ?
S3 C11 1.754(5) . ?
C14 C13 1.373(7) . ?
C14 C15 1.496(7) . ?
C3 C4 1.365(7) . ?
C8 C7 1.345(8) . ?

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
C4 N2 C1 117.1(5) . . ?
C4 N2 Cu6 129.3(4) . 1_565 ?
C1 N2 Cu6 113.5(3) . 1_565 ?
N5 C12 C13 122.9(5) . . ?
C7 N3 C6 115.8(5) . . ?
C7 N3 Cu3 122.7(4) . . ?
C6 N3 Cu3 119.5(4) . . ?
C2 N1 C1 118.7(5) . . ?
C2 N1 Cu1 126.0(4) . . ?
C1 N1 Cu1 115.1(3) . . ?
N4 C9 C8 121.7(6) . . ?
N4 C9 C10 115.8(6) . . ?
C8 C9 C10 122.5(6) . . ?
N4 C6 N3 125.8(6) . . ?
N4 C6 S2 116.6(5) . . ?
N3 C6 S2 117.5(4) . . ?
N1 C1 N2 123.5(5) . . ?
N1 C1 S1 120.6(4) . . ?
N2 C1 S1 115.7(4) . . ?
N1 C2 C3 120.2(5) . . ?
N1 C2 C5 116.7(5) . . ?
C3 C2 C5 123.1(5) . . ?
C14 N6 C11 118.5(5) . . ?
C14 N6 Cu2 125.3(4) . . ?
C11 N6 Cu2 116.1(4) . . ?
C6 N4 C9 116.3(5) . . ?
C11 N5 C12 116.0(5) . . ?
C11 N5 Cu5 124.4(4) . . ?
C12 N5 Cu5 119.4(4) . . ?
Cu6 I1 Cu4 99.06(3) . . ?
Cu6 I1 Cu5 57.48(2) . . ?
Cu4 I1 Cu5 57.68(2) . . ?
Cu4 I2 Cu4 64.88(3) . 3_757 ?
Cu4 I2 Cu5 120.52(3) . 3_757 ?
Cu4 I2 Cu5 57.53(2) 3_757 3_757 ?
Cu6 I3 Cu5 59.43(3) . . ?
N6 Cu2 S1 117.10(12) . . ?
N6 Cu2 S2 118.51(12) . . ?
S1 Cu2 S2 114.74(6) . . ?
N6 Cu2 Cu3 89.56(12) . . ?
S1 Cu2 Cu3 132.52(5) . . ?
S2 Cu2 Cu3 78.45(4) . . ?
N6 Cu2 Cu1 89.29(12) . . ?
S1 Cu2 Cu1 73.98(4) . . ?
S2 Cu2 Cu1 135.84(5) . . ?
Cu3 Cu2 Cu1 67.48(3) . . ?
S3 Cu4 I2 108.49(4) . . ?
S3 Cu4 Cu5 85.01(4) . . ?
I2 Cu4 Cu5 165.86(4) . . ?
S3 Cu4 I2 106.10(4) . 3_757 ?
I2 Cu4 I2 115.12(3) . 3_757 ?
Cu5 Cu4 I2 63.04(3) . 3_757 ?
S3 Cu4 I1 98.92(4) . . ?
I2 Cu4 I1 110.60(3) . . ?
Cu5 Cu4 I1 61.76(3) . . ?
I2 Cu4 I1 115.96(3) 3_757 . ?
S3 Cu4 Cu4 123.60(5) . 3_757 ?
I2 Cu4 Cu4 58.94(3) . 3_757 ?
Cu5 Cu4 Cu4 117.44(4) . 3_757 ?
I2 Cu4 Cu4 56.18(3) 3_757 3_757 ?
I1 Cu4 Cu4 137.47(4) . 3_757 ?
N5 Cu5 Cu6 146.17(12) . . ?
N5 Cu5 Cu4 96.98(13) . . ?
Cu6 Cu5 Cu4 102.07(3) . . ?
N5 Cu5 I3 109.36(13) . . ?
Cu6 Cu5 I3 58.19(3) . . ?
Cu4 Cu5 I3 153.12(4) . . ?
N5 Cu5 I1 109.81(12) . . ?
Cu6 Cu5 I1 58.69(3) . . ?
Cu4 Cu5 I1 60.56(2) . . ?
I3 Cu5 I1 112.83(3) . . ?
N5 Cu5 I2 106.42(12) . 3_757 ?
Cu6 Cu5 I2 107.32(3) . 3_757 ?
Cu4 Cu5 I2 59.43(2) . 3_757 ?
I3 Cu5 I2 106.26(3) . 3_757 ?
I1 Cu5 I2 111.89(3) . 3_757 ?
N1 Cu1 S3 125.39(13) . . ?
N1 Cu1 S2 107.52(13) . 3_767 ?
S3 Cu1 S2 120.81(6) . 3_767 ?
N1 Cu1 Cu2 93.27(12) . . ?
S3 Cu1 Cu2 72.42(4) . . ?
S2 Cu1 Cu2 133.01(5) 3_767 . ?
N1 Cu1 Cu3 82.29(12) . 3_767 ?
S3 Cu1 Cu3 132.51(5) . 3_767 ?
S2 Cu1 Cu3 73.77(4) 3_767 3_767 ?
Cu2 Cu1 Cu3 67.78(3) . 3_767 ?
N3 Cu3 S3 123.80(14) . . ?
N3 Cu3 S1 111.82(14) . 3_767 ?
S3 Cu3 S1 118.62(6) . 3_767 ?
N3 Cu3 Cu2 90.49(14) . . ?
S3 Cu3 Cu2 75.14(4) . . ?
S1 Cu3 Cu2 130.71(5) 3_767 . ?
N3 Cu3 Cu1 83.84(13) . 3_767 ?
S3 Cu3 Cu1 133.27(5) . 3_767 ?
S1 Cu3 Cu1 72.22(4) 3_767 3_767 ?
Cu2 Cu3 Cu1 67.07(3) . 3_767 ?
N2 Cu6 I3 130.76(13) 1_545 . ?
N2 Cu6 Cu5 156.52(13) 1_545 . ?
I3 Cu6 Cu5 62.38(3) . . ?
N2 Cu6 I1 107.85(13) 1_545 . ?
I3 Cu6 I1 121.37(3) . . ?
Cu5 Cu6 I1 63.83(3) . . ?
C1 S1 Cu2 113.09(19) . . ?
C1 S1 Cu3 100.56(19) . 3_767 ?
Cu2 S1 Cu3 92.29(6) . 3_767 ?
C6 S2 Cu2 110.7(2) . . ?
C6 S2 Cu1 97.61(19) . 3_767 ?
Cu2 S2 Cu1 88.03(6) . 3_767 ?
C11 S3 Cu3 106.45(18) . . ?
C11 S3 Cu1 110.87(18) . . ?
Cu3 S3 Cu1 89.51(6) . . ?
C11 S3 Cu4 113.39(18) . . ?
Cu3 S3 Cu4 108.19(6) . . ?
Cu1 S3 Cu4 124.29(7) . . ?
N5 C11 N6 124.0(5) . . ?
N5 C11 S3 119.2(4) . . ?
N6 C11 S3 116.9(4) . . ?
N6 C14 C13 120.4(5) . . ?
N6 C14 C15 117.0(5) . . ?
C13 C14 C15 122.5(5) . . ?
C12 C13 C14 118.2(6) . . ?
C4 C3 C2 117.9(5) . . ?
N2 C4 C3 122.4(6) . . ?
C7 C8 C9 117.8(6) . . ?
N3 C7 C8 122.5(6) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.123
####################################################################### 
# 
# 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_s
_database_code_depnum_ccdc_archive 'CCDC 1482567'
_audit_update_record             
;
2016-05-29 deposited with the CCDC.
2016-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H30 Br4 Cu10 N12 S6'
_chemical_formula_weight         1706.06

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   I2/m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   8.5779(3)
_cell_length_b                   17.6149(7)
_cell_length_c                   15.0573(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.829(3)
_cell_angle_gamma                90.00
_cell_volume                     2259.00(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1652
_cell_measurement_theta_min      3.59
_cell_measurement_theta_max      25.10

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_absorpt_coefficient_mu    8.463
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3111
_exptl_absorpt_correction_T_max  0.4849
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            4405
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.49
_diffrn_reflns_theta_max         25.10
_reflns_number_total             2082
_reflns_number_gt                1652
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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     
'calc w=1/[σ²(Fo²)+(0.0295P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2082
_refine_ls_number_parameters     158
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0765
_refine_ls_wR_factor_gt          0.0695
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.18184(7) 0.88423(4) 0.58991(4) 0.0577(2) Uani 1 1 d . . .
C1 C 0.8467(7) 1.0000 0.7452(4) 0.0266(15) Uani 1 2 d S . .
C2 C 0.6925(7) 1.0000 0.6103(5) 0.0369(18) Uani 1 2 d S . .
H2 H 0.6821 1.0000 0.5481 0.044 Uiso 1 2 calc SR . .
C3 C 0.5604(8) 1.0000 0.6526(5) 0.0398(19) Uani 1 2 d S . .
H3 H 0.4615 1.0000 0.6198 0.048 Uiso 1 2 calc SR . .
C4 C 0.5756(7) 1.0000 0.7447(5) 0.0343(17) Uani 1 2 d S . .
C5 C 0.4390(8) 1.0000 0.7979(5) 0.055(3) Uani 1 2 d S . .
H5A H 0.4668 1.0268 0.8530 0.083 Uiso 0.50 1 calc PR . .
H5B H 0.4115 0.9486 0.8106 0.083 Uiso 0.50 1 calc PR . .
H5C H 0.3511 1.0246 0.7642 0.083 Uiso 0.50 1 calc PR . .
C6 C 0.7702(5) 0.8158(3) 0.9356(3) 0.0290(11) Uani 1 1 d . . .
C7 C 0.7112(6) 0.6969(3) 0.8814(4) 0.0460(14) Uani 1 1 d . . .
H7 H 0.6468 0.6542 0.8777 0.055 Uiso 1 1 calc R . .
C8 C 0.8416(6) 0.6971(3) 0.8358(4) 0.0496(15) Uani 1 1 d . . .
H8 H 0.8653 0.6555 0.8018 0.060 Uiso 1 1 calc R . .
C9 C 0.9357(6) 0.7609(3) 0.8423(3) 0.0381(13) Uani 1 1 d . . .
C10 C 1.0801(6) 0.7665(3) 0.7958(4) 0.0511(16) Uani 1 1 d . . .
H10A H 1.0762 0.8122 0.7610 0.077 Uiso 1 1 calc R . .
H10B H 1.0855 0.7234 0.7572 0.077 Uiso 1 1 calc R . .
H10C H 1.1714 0.7673 0.8394 0.077 Uiso 1 1 calc R . .
Cu1 Cu 0.76831(9) 1.0000 0.92764(6) 0.0347(2) Uani 1 2 d S . .
Cu2 Cu 1.03835(6) 0.91395(4) 0.91293(4) 0.03635(19) Uani 1 1 d . . .
Cu3 Cu 0.5000 0.74374(6) 1.0000 0.0472(3) Uani 1 2 d S . .
Cu4 Cu 1.04570(10) 1.0000 0.60382(6) 0.0506(3) Uani 1 2 d S . .
N1 N 0.7207(5) 1.0000 0.7919(3) 0.0272(13) Uani 1 2 d S . .
N2 N 0.8377(6) 1.0000 0.6560(3) 0.0318(14) Uani 1 2 d S . .
N3 N 0.9008(4) 0.8202(2) 0.8924(3) 0.0305(9) Uani 1 1 d . . .
N4 N 0.6742(4) 0.7558(2) 0.9308(3) 0.0322(10) Uani 1 1 d . . .
S1 S 1.03542(17) 1.0000 0.80381(11) 0.0292(4) Uani 1 2 d S . .
S2 S 0.72873(12) 0.89221(7) 1.00309(8) 0.0294(3) 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
Br1 Cu4 2.3716(8) . ?
C1 N2 1.336(8) . ?
C1 N1 1.359(7) . ?
C1 S1 1.749(6) . ?
C2 N2 1.350(8) . ?
C2 C3 1.365(9) . ?
C3 C4 1.377(9) . ?
C4 N1 1.358(8) . ?
C4 C5 1.496(9) . ?
C6 N4 1.337(6) . ?
C6 N3 1.363(5) . ?
C6 S2 1.749(5) . ?
C7 N4 1.337(6) . ?
C7 C8 1.380(6) . ?
C8 C9 1.381(7) . ?
C9 N3 1.343(6) . ?
C9 C10 1.497(6) . ?
Cu1 N1 2.035(5) . ?
Cu1 S2 2.2589(13) 6_575 ?
Cu1 S2 2.2589(13) . ?
Cu1 Cu2 2.7990(9) 6_575 ?
Cu1 Cu2 2.7990(9) . ?
Cu2 N3 2.032(4) . ?
Cu2 S1 2.2333(13) . ?
Cu2 S2 2.2664(13) 2_757 ?
Cu2 Cu2 2.7782(12) 2_757 ?
Cu2 Cu2 3.0315(14) 6_575 ?
Cu3 N4 1.932(4) 2_657 ?
Cu3 N4 1.932(4) . ?
Cu4 N2 2.033(5) . ?
Cu4 Br1 2.3716(8) 6_575 ?
S1 Cu2 2.2333(13) 6_575 ?
S2 Cu2 2.2664(13) 2_757 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 124.5(5) . . ?
N2 C1 S1 116.5(4) . . ?
N1 C1 S1 118.9(5) . . ?
N2 C2 C3 121.9(6) . . ?
C2 C3 C4 119.1(6) . . ?
N1 C4 C3 119.9(6) . . ?
N1 C4 C5 116.5(6) . . ?
C3 C4 C5 123.6(6) . . ?
N4 C6 N3 123.7(4) . . ?
N4 C6 S2 118.3(3) . . ?
N3 C6 S2 118.0(4) . . ?
N4 C7 C8 122.4(5) . . ?
C9 C8 C7 117.9(5) . . ?
N3 C9 C8 120.3(4) . . ?
N3 C9 C10 117.6(5) . . ?
C8 C9 C10 122.0(5) . . ?
N1 Cu1 S2 118.72(5) . 6_575 ?
N1 Cu1 S2 118.72(5) . . ?
S2 Cu1 S2 114.39(7) 6_575 . ?
N1 Cu1 Cu2 89.41(11) . 6_575 ?
S2 Cu1 Cu2 76.11(3) 6_575 6_575 ?
S2 Cu1 Cu2 132.09(4) . 6_575 ?
N1 Cu1 Cu2 89.41(11) . . ?
S2 Cu1 Cu2 132.09(4) 6_575 . ?
S2 Cu1 Cu2 76.11(3) . . ?
Cu2 Cu1 Cu2 65.58(3) 6_575 . ?
N3 Cu2 S1 118.95(11) . . ?
N3 Cu2 S2 113.90(11) . 2_757 ?
S1 Cu2 S2 117.21(5) . 2_757 ?
N3 Cu2 Cu2 86.87(11) . 2_757 ?
S1 Cu2 Cu2 135.33(3) . 2_757 ?
S2 Cu2 Cu2 76.43(4) 2_757 2_757 ?
N3 Cu2 Cu1 88.92(10) . . ?
S1 Cu2 Cu1 75.74(4) . . ?
S2 Cu2 Cu1 136.91(4) 2_757 . ?
Cu2 Cu2 Cu1 68.54(2) 2_757 . ?
N3 Cu2 Cu2 144.36(11) . 6_575 ?
S1 Cu2 Cu2 47.26(3) . 6_575 ?
S2 Cu2 Cu2 99.73(4) 2_757 6_575 ?
Cu2 Cu2 Cu2 90.0 2_757 6_575 ?
Cu1 Cu2 Cu2 57.212(15) . 6_575 ?
N4 Cu3 N4 167.4(3) 2_657 . ?
N2 Cu4 Br1 119.87(3) . 6_575 ?
N2 Cu4 Br1 119.87(3) . . ?
Br1 Cu4 Br1 118.61(5) 6_575 . ?
C4 N1 C1 117.7(5) . . ?
C4 N1 Cu1 126.0(4) . . ?
C1 N1 Cu1 116.3(4) . . ?
C1 N2 C2 116.9(5) . . ?
C1 N2 Cu4 116.1(4) . . ?
C2 N2 Cu4 127.0(4) . . ?
C9 N3 C6 118.4(4) . . ?
C9 N3 Cu2 123.6(3) . . ?
C6 N3 Cu2 118.0(3) . . ?
C7 N4 C6 117.3(4) . . ?
C7 N4 Cu3 117.7(3) . . ?
C6 N4 Cu3 124.7(3) . . ?
C1 S1 Cu2 107.48(15) . 6_575 ?
C1 S1 Cu2 107.48(15) . . ?
Cu2 S1 Cu2 85.48(7) 6_575 . ?
C6 S2 Cu1 107.54(16) . . ?
C6 S2 Cu2 103.17(15) . 2_757 ?
Cu1 S2 Cu2 87.90(5) . 2_757 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.105
