# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Xian-Ming Zhang'
_publ_contact_author_email       ZHANGXM@DNS.SXNU.EDU.CN

_publ_section_title              
;
Luminescent Boracite-Like Metal-Organic Frameworks
Constructed by Cu-centered CuCu4 Tetrahedra and CuCu3 Triangles with
Acentric Cubic Superlarge Cell
;
loop_
_publ_author_name
'Xian-Ming Zhang'
'Cai-Hong Guo'
'Zheng-Ming Hao'
'Hai-Shun Wu'

# Attachment 'zhangxm1.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 731918'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H72 Cl4 Cu31 N96 O32 S32'
_chemical_formula_weight         5643.48

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   F-43c

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

_cell_length_a                   36.577(7)
_cell_length_b                   36.577(7)
_cell_length_c                   36.577(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     48936(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7633
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      19.74

_exptl_crystal_description       cubic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             22136
_exptl_absorpt_coefficient_mu    3.005
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5848
_exptl_absorpt_correction_T_max  0.6449
_exptl_absorpt_process_details   'SADABS, sheldrick 1997'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  'Bruker Apex CCD Diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            84715
_diffrn_reflns_av_R_equivalents  0.1247
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         25.99
_reflns_number_total             4019
_reflns_number_gt                3734
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0261P)²+295.6768P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.46(2)
_refine_ls_number_reflns         4019
_refine_ls_number_parameters     190
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1035
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 505.3 165.7
2 0.500 0.000 0.000 505.4 168.9
3 0.000 0.000 0.500 505.2 168.9
4 0.500 0.000 0.500 505.4 165.7
5 0.250 0.250 0.250 1990.5 325.0
6 0.750 0.250 0.250 1990.6 324.2
7 0.250 0.250 0.750 1990.6 324.2
8 0.750 0.250 0.750 1990.5 325.0
9 0.000 0.500 0.000 505.2 168.9
10 0.500 0.500 0.000 505.3 165.7
11 1.000 0.500 0.500 505.3 165.7
12 0.500 0.500 0.500 505.1 168.9
13 0.250 0.750 0.250 1990.6 324.2
14 0.750 0.750 0.250 1990.5 325.0
15 0.250 0.750 0.750 1990.5 325.0
16 0.750 0.750 0.750 1990.6 324.2
_platon_squeeze_details          
;
;
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
Cu1 Cu 0.85210(2) 0.85210(2) 0.35210(2) 0.0429(3) Uani 1 3 d S . .
Cu2 Cu 0.89121(2) 0.91401(2) 0.33118(3) 0.0457(2) Uani 1 1 d . . .
Cu3 Cu 0.95348(2) 0.945189(19) 0.26875(2) 0.0376(2) Uani 1 1 d . . .
Cu4 Cu 1.0000 1.0000 0.2500 0.0309(3) Uani 1 4 d S . .
Cl1 Cl 0.90038(4) 0.90038(4) 0.40038(4) 0.0400(6) Uani 1 3 d S . .
S1 S 0.95747(4) 0.96786(4) 0.21144(4) 0.0292(3) Uani 1 1 d . . .
S2 S 0.89894(5) 0.81609(4) 0.33165(4) 0.0383(4) Uani 1 1 d . . .
S3 S 1.0000 1.2500 0.2500 0.0337(6) Uani 1 4 d S . .
S4 S 1.0000 1.0000 0.5000 0.0581(16) Uani 1 12 d S . .
S5 S 0.91510(10) 1.08490(10) 0.41510(10) 0.0527(18) Uani 0.703(10) 3 d SPD A 1
O4 O 0.9385(3) 1.0615(3) 0.4385(3) 0.153(10) Uani 0.703(10) 3 d SPD A 1
S5' S 0.8943(2) 1.1057(2) 0.3943(2) 0.047(4) Uani 0.297(10) 3 d SPD A 2
O4' O 0.8705(4) 1.1295(4) 0.3705(4) 0.118(18) Uani 0.297(10) 3 d SPDU A 2
O1 O 1.02244(14) 1.23879(12) 0.28147(13) 0.0513(12) Uani 1 1 d . . .
O2 O 0.97691(16) 0.97691(16) 0.47691(16) 0.077(3) Uani 1 3 d S . .
O3 O 0.87712(18) 1.07040(19) 0.4112(2) 0.098(3) Uani 1 1 d . . .
N1 N 1.02098(12) 0.93064(13) 0.19517(12) 0.0287(10) Uani 1 1 d . . .
N2 N 1.03304(13) 0.90394(14) 0.16992(13) 0.0329(11) Uani 1 1 d . . .
N3 N 0.97498(13) 0.91553(13) 0.16052(12) 0.0315(11) Uani 1 1 d . . .
H3A H 0.9535 0.9147 0.1511 0.038 Uiso 1 1 calc R . .
N4 N 1.00396(17) 0.87051(17) 0.12237(16) 0.0582(18) Uani 1 1 d . . .
H4A H 1.0233 0.8582 0.1172 0.070 Uiso 1 1 calc R . .
H4B H 0.9841 0.8669 0.1103 0.070 Uiso 1 1 calc R . .
N5 N 0.92648(14) 0.88126(13) 0.30537(14) 0.0335(11) Uani 1 1 d . . .
N6 N 0.95389(13) 0.89286(12) 0.28159(13) 0.0311(11) Uani 1 1 d . . .
N7 N 0.95469(15) 0.83278(13) 0.28422(13) 0.0373(12) Uani 1 1 d . . .
H7A H 0.9609 0.8104 0.2806 0.045 Uiso 1 1 calc R . .
N8 N 0.99800(18) 0.86110(16) 0.24460(18) 0.063(2) Uani 1 1 d . . .
H8A H 1.0068 0.8809 0.2355 0.076 Uiso 1 1 calc R . .
H8B H 1.0068 0.8403 0.2381 0.076 Uiso 1 1 calc R . .
C1 C 0.98606(15) 0.93668(15) 0.18903(14) 0.0273(12) Uani 1 1 d . . .
C2 C 1.00478(17) 0.89606(17) 0.14992(16) 0.0360(14) Uani 1 1 d . . .
C3 C 0.92726(16) 0.84509(15) 0.30629(16) 0.0324(13) Uani 1 1 d . . .
C4 C 0.97000(17) 0.86266(17) 0.26927(17) 0.0365(14) 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
Cu1 S2 2.2869(16) 33_554 ?
Cu1 S2 2.2869(16) 53_554 ?
Cu1 S2 2.2869(17) . ?
Cu1 Cu2 2.7858(13) 53_554 ?
Cu1 Cu2 2.7858(13) . ?
Cu1 Cu2 2.7858(13) 33_554 ?
Cu2 N2 1.992(5) 87_465 ?
Cu2 N5 1.998(5) . ?
Cu2 S2 2.314(2) 53_554 ?
Cu2 Cl1 2.6015(18) . ?
Cu3 N6 1.971(5) . ?
Cu3 N1 1.993(5) 87_465 ?
Cu3 S1 2.2592(16) . ?
Cu3 Cu4 2.7175(9) . ?
Cu4 S1 2.4065(15) 87_465 ?
Cu4 S1 2.4065(15) . ?
Cu4 S1 2.4065(15) 2_775 ?
Cu4 S1 2.4065(15) 88_645 ?
Cu4 Cu3 2.7175(9) 87_465 ?
Cu4 Cu3 2.7175(9) 2_775 ?
Cu4 Cu3 2.7175(9) 88_645 ?
Cl1 Cu2 2.6015(18) 53_554 ?
Cl1 Cu2 2.6015(18) 33_554 ?
S1 C1 1.751(6) . ?
S2 C3 1.749(6) . ?
S2 Cu2 2.314(2) 33_554 ?
S3 O1 1.472(5) 90_656 ?
S3 O1 1.472(5) . ?
S3 O1 1.472(5) 67_663 ?
S3 O1 1.472(5) 28_575 ?
S4 O2 1.463(10) 4_576 ?
S4 O2 1.463(10) . ?
S4 O2 1.463(10) 2_775 ?
S4 O2 1.463(10) 3_756 ?
S5 O4 1.486(16) . ?
S5 O3 1.494(6) 54_576 ?
S5 O3 1.494(6) . ?
S5 O3 1.494(6) 36_764 ?
S5' O4' 1.508(19) . ?
S5' O3 1.562(9) . ?
S5' O3 1.562(9) 54_576 ?
S5' O3 1.562(9) 36_764 ?
N1 C1 1.315(7) . ?
N1 N2 1.415(6) . ?
N1 Cu3 1.993(5) 88_645 ?
N2 C2 1.299(7) . ?
N2 Cu2 1.992(5) 88_645 ?
N3 C2 1.359(7) . ?
N3 C1 1.360(7) . ?
N4 C2 1.374(7) . ?
N5 C3 1.324(7) . ?
N5 N6 1.393(6) . ?
N6 C4 1.330(8) . ?
N7 C4 1.344(8) . ?
N7 C3 1.364(8) . ?
N8 C4 1.366(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
S2 Cu1 S2 119.223(17) 33_554 53_554 ?
S2 Cu1 S2 119.222(17) 33_554 . ?
S2 Cu1 S2 119.222(17) 53_554 . ?
S2 Cu1 Cu2 53.18(5) 33_554 53_554 ?
S2 Cu1 Cu2 89.63(5) 53_554 53_554 ?
S2 Cu1 Cu2 140.12(7) . 53_554 ?
S2 Cu1 Cu2 140.12(7) 33_554 . ?
S2 Cu1 Cu2 53.18(5) 53_554 . ?
S2 Cu1 Cu2 89.63(5) . . ?
Cu2 Cu1 Cu2 86.95(5) 53_554 . ?
S2 Cu1 Cu2 89.63(5) 33_554 33_554 ?
S2 Cu1 Cu2 140.12(7) 53_554 33_554 ?
S2 Cu1 Cu2 53.18(5) . 33_554 ?
Cu2 Cu1 Cu2 86.95(5) 53_554 33_554 ?
Cu2 Cu1 Cu2 86.95(5) . 33_554 ?
N2 Cu2 N5 115.0(2) 87_465 . ?
N2 Cu2 S2 116.53(16) 87_465 53_554 ?
N5 Cu2 S2 110.64(16) . 53_554 ?
N2 Cu2 Cl1 100.13(15) 87_465 . ?
N5 Cu2 Cl1 105.17(15) . . ?
S2 Cu2 Cl1 107.92(6) 53_554 . ?
N2 Cu2 Cu1 156.32(14) 87_465 . ?
N5 Cu2 Cu1 88.51(14) . . ?
S2 Cu2 Cu1 52.29(5) 53_554 . ?
Cl1 Cu2 Cu1 69.10(6) . . ?
N6 Cu3 N1 116.65(19) . 87_465 ?
N6 Cu3 S1 125.24(14) . . ?
N1 Cu3 S1 114.43(13) 87_465 . ?
N6 Cu3 Cu4 140.53(14) . . ?
N1 Cu3 Cu4 88.37(14) 87_465 . ?
S1 Cu3 Cu4 56.94(4) . . ?
S1 Cu4 S1 110.09(3) 87_465 . ?
S1 Cu4 S1 110.09(3) 87_465 2_775 ?
S1 Cu4 S1 108.24(7) . 2_775 ?
S1 Cu4 S1 108.24(7) 87_465 88_645 ?
S1 Cu4 S1 110.09(3) . 88_645 ?
S1 Cu4 S1 110.09(3) 2_775 88_645 ?
S1 Cu4 Cu3 51.89(4) 87_465 87_465 ?
S1 Cu4 Cu3 71.40(4) . 87_465 ?
S1 Cu4 Cu3 91.33(4) 2_775 87_465 ?
S1 Cu4 Cu3 155.93(4) 88_645 87_465 ?
S1 Cu4 Cu3 91.33(4) 87_465 . ?
S1 Cu4 Cu3 51.89(4) . . ?
S1 Cu4 Cu3 155.93(4) 2_775 . ?
S1 Cu4 Cu3 71.40(4) 88_645 . ?
Cu3 Cu4 Cu3 93.653(8) 87_465 . ?
S1 Cu4 Cu3 71.40(4) 87_465 2_775 ?
S1 Cu4 Cu3 155.93(4) . 2_775 ?
S1 Cu4 Cu3 51.89(4) 2_775 2_775 ?
S1 Cu4 Cu3 91.33(4) 88_645 2_775 ?
Cu3 Cu4 Cu3 93.653(8) 87_465 2_775 ?
Cu3 Cu4 Cu3 150.76(3) . 2_775 ?
S1 Cu4 Cu3 155.93(4) 87_465 88_645 ?
S1 Cu4 Cu3 91.33(4) . 88_645 ?
S1 Cu4 Cu3 71.40(4) 2_775 88_645 ?
S1 Cu4 Cu3 51.89(4) 88_645 88_645 ?
Cu3 Cu4 Cu3 150.76(3) 87_465 88_645 ?
Cu3 Cu4 Cu3 93.653(8) . 88_645 ?
Cu3 Cu4 Cu3 93.653(8) 2_775 88_645 ?
Cu2 Cl1 Cu2 94.92(7) 53_554 . ?
Cu2 Cl1 Cu2 94.92(7) 53_554 33_554 ?
Cu2 Cl1 Cu2 94.92(7) . 33_554 ?
C1 S1 Cu3 103.51(18) . . ?
C1 S1 Cu4 101.91(19) . . ?
Cu3 S1 Cu4 71.17(5) . . ?
C3 S2 Cu1 105.55(19) . . ?
C3 S2 Cu2 102.3(2) . 33_554 ?
Cu1 S2 Cu2 74.53(6) . 33_554 ?
O1 S3 O1 108.1(2) 90_656 . ?
O1 S3 O1 112.2(4) 90_656 67_663 ?
O1 S3 O1 108.1(2) . 67_663 ?
O1 S3 O1 108.1(2) 90_656 28_575 ?
O1 S3 O1 112.2(4) . 28_575 ?
O1 S3 O1 108.1(2) 67_663 28_575 ?
O2 S4 O2 109.471(2) 4_576 . ?
O2 S4 O2 109.471(5) 4_576 2_775 ?
O2 S4 O2 109.471(3) . 2_775 ?
O2 S4 O2 109.471(2) 4_576 3_756 ?
O2 S4 O2 109.471(1) . 3_756 ?
O2 S4 O2 109.471(6) 2_775 3_756 ?
O4 S5 O3 112.8(4) . 54_576 ?
O4 S5 O3 112.8(4) . . ?
O3 S5 O3 106.0(5) 54_576 . ?
O4 S5 O3 112.8(4) . 36_764 ?
O3 S5 O3 106.0(5) 54_576 36_764 ?
O3 S5 O3 106.0(5) . 36_764 ?
O4' S5' O3 118.2(5) . . ?
O4' S5' O3 118.2(5) . 54_576 ?
O3 S5' O3 99.5(7) . 54_576 ?
O4' S5' O3 118.2(5) . 36_764 ?
O3 S5' O3 99.5(7) . 36_764 ?
O3 S5' O3 99.5(7) 54_576 36_764 ?
S5 O3 S5' 51.0(5) . . ?
C1 N1 N2 107.9(4) . . ?
C1 N1 Cu3 130.2(4) . 88_645 ?
N2 N1 Cu3 121.9(3) . 88_645 ?
C2 N2 N1 105.8(5) . . ?
C2 N2 Cu2 135.3(4) . 88_645 ?
N1 N2 Cu2 118.5(3) . 88_645 ?
C2 N3 C1 106.1(5) . . ?
C3 N5 N6 107.7(5) . . ?
C3 N5 Cu2 127.0(4) . . ?
N6 N5 Cu2 125.2(3) . . ?
C4 N6 N5 106.1(4) . . ?
C4 N6 Cu3 136.8(4) . . ?
N5 N6 Cu3 116.0(3) . . ?
C4 N7 C3 106.2(5) . . ?
N1 C1 N3 109.0(5) . . ?
N1 C1 S1 127.5(4) . . ?
N3 C1 S1 123.4(4) . . ?
N2 C2 N3 111.2(5) . . ?
N2 C2 N4 125.5(6) . . ?
N3 C2 N4 123.2(6) . . ?
N5 C3 N7 109.3(5) . . ?
N5 C3 S2 127.4(4) . . ?
N7 C3 S2 123.3(4) . . ?
N6 C4 N7 110.7(5) . . ?
N6 C4 N8 126.2(6) . . ?
N7 C4 N8 123.1(6) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.088

#============================================================

data_2
_database_code_depnum_ccdc_archive 'CCDC 731919'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H72 Br4 Cu31 N96 O32 S32'
_chemical_formula_weight         5821.32

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'
Br Br -0.2901 2.4595 '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'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   F-43c

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

_cell_length_a                   36.3997(5)
_cell_length_b                   36.3997(5)
_cell_length_c                   36.3997(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     48227.4(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6143
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      22.79

_exptl_crystal_description       cubic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             22712
_exptl_absorpt_coefficient_mu    3.668
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6277
_exptl_absorpt_correction_T_max  0.6673
_exptl_absorpt_process_details   'SADABS, sheldrick 1997'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  'Bruker Apex CCD Diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            75603
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3952
_reflns_number_gt                3748
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0546P)²+42.0491P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.238(12)
_refine_ls_number_reflns         3952
_refine_ls_number_parameters     190
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0854
_refine_ls_wR_factor_gt          0.0839
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.110 0.000 0.000 87.4 26.6
2 0.390 0.000 0.000 85.5 26.2
3 0.610 0.000 0.000 87.5 26.6
4 0.890 0.000 0.000 85.5 26.3
5 0.000 0.000 0.111 85.0 28.2
6 0.500 0.000 0.111 84.9 27.8
7 0.000 0.000 0.390 85.8 24.9
8 0.500 0.000 0.390 85.8 24.5
9 0.111 0.000 0.501 86.3 26.6
10 0.889 0.000 0.501 84.4 26.2
11 0.390 0.000 0.501 84.4 26.3
12 0.610 0.000 0.501 86.2 26.5
13 0.000 0.000 0.611 84.9 27.8
14 0.500 0.000 0.611 85.0 28.2
15 0.000 0.000 0.889 83.4 24.3
16 0.500 0.000 0.889 83.5 24.9
17 0.250 0.250 0.250 1932.4 352.5
18 0.750 0.250 0.250 1932.5 349.0
19 0.250 0.250 0.750 1932.5 349.0
20 0.750 0.250 0.750 1932.4 352.5
21 0.500 0.112 0.000 82.7 26.3
22 1.000 0.112 0.000 82.7 26.2
23 0.500 0.112 0.500 82.8 26.2
24 0.000 0.112 0.500 82.7 26.3
25 0.000 0.390 0.000 85.5 26.2
26 0.500 0.390 0.000 85.5 26.2
27 1.000 0.390 0.500 85.5 26.2
28 0.500 0.390 0.500 85.6 26.3
29 0.611 0.501 0.000 86.2 26.6
30 0.000 0.501 0.110 86.1 28.0
31 0.500 0.501 0.389 84.6 24.9
32 0.889 0.501 0.500 84.4 26.2
33 0.111 0.501 0.500 86.2 26.6
34 0.500 0.501 0.610 86.1 28.0
35 1.000 0.501 0.889 84.6 24.9
36 0.389 0.501 1.000 84.4 26.2
37 0.112 0.501 0.000 83.9 26.4
38 0.500 0.501 0.112 83.8 28.2
39 1.000 0.501 0.388 82.3 24.4
40 0.388 0.501 0.500 82.0 26.1
41 0.612 0.501 0.500 83.9 26.4
42 0.000 0.501 0.612 83.8 28.2
43 0.500 0.501 0.888 82.3 24.4
44 0.888 0.501 1.000 82.0 26.1
45 0.250 0.750 0.250 1932.5 349.0
46 0.750 0.750 0.250 1932.4 352.5
47 0.250 0.750 0.750 1932.4 352.5
48 0.750 0.750 0.750 1932.5 349.0
49 1.000 0.612 0.000 82.7 26.3
50 0.500 0.612 0.000 82.7 26.2
51 0.000 0.612 0.500 82.8 26.2
52 0.500 0.612 0.500 82.7 26.3
53 0.000 0.888 0.000 80.9 26.1
54 0.500 0.888 0.000 80.9 26.1
55 0.500 0.888 0.500 80.9 26.1
56 1.000 0.888 0.500 80.9 26.1
_platon_squeeze_details          
;
;
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
Cu1 Cu 0.852066(17) 0.852066(17) 0.352066(17) 0.0348(2) Uani 1 3 d S . .
Cu2 Cu 0.890118(17) 0.914182(15) 0.329467(18) 0.03759(16) Uani 1 1 d . . .
Cu3 Cu 0.953157(16) 0.945333(14) 0.268419(15) 0.03244(14) Uani 1 1 d . . .
Cu4 Cu 1.0000 1.0000 0.2500 0.0269(2) Uani 1 4 d S . .
Br1 Br 0.901421(13) 0.901421(13) 0.401421(13) 0.03234(17) Uani 1 3 d S . .
S1 S 0.95733(3) 0.96823(3) 0.21101(3) 0.0261(2) Uani 1 1 d . . .
S2 S 0.89827(3) 0.81563(3) 0.33026(3) 0.0322(2) Uani 1 1 d . . .
S3 S 1.0000 1.2500 0.2500 0.0283(5) Uani 1 4 d S . .
S4 S 1.0000 1.0000 0.5000 0.0722(17) Uani 1 12 d S . .
S5 S 0.91484(9) 1.08516(9) 0.41484(9) 0.0569(17) Uani 0.582(8) 3 d SPDU A 1
O4 O 0.9390(3) 1.0610(3) 0.4390(3) 0.127(6) Uani 0.582(8) 3 d SPDU A 1
S5' S 0.89247(9) 1.10753(9) 0.39247(9) 0.0329(16) Uani 0.418(8) 3 d SPD A 2
O4' O 0.8683(3) 1.1317(3) 0.3683(3) 0.084(7) Uani 0.418(8) 3 d SPDU A 2
O1 O 1.02252(10) 1.23922(9) 0.28141(10) 0.0434(9) Uani 1 1 d . . .
O2 O 0.97643(17) 0.97643(17) 0.47643(17) 0.117(4) Uani 1 3 d S . .
O3 O 0.87522(14) 1.07202(15) 0.40920(15) 0.093(2) Uani 1 1 d . . .
N1 N 1.02054(9) 0.93023(10) 0.19552(9) 0.0257(7) Uani 1 1 d . . .
N2 N 1.03238(9) 0.90299(10) 0.17102(10) 0.0293(8) Uani 1 1 d . . .
N3 N 0.97489(9) 0.91491(10) 0.16055(9) 0.0297(8) Uani 1 1 d . . .
H3A H 0.9534 0.9141 0.1509 0.036 Uiso 1 1 calc R . .
N4 N 1.00366(13) 0.86909(13) 0.12337(12) 0.0501(12) Uani 1 1 d . . .
H4A H 1.0230 0.8564 0.1186 0.060 Uiso 1 1 calc R . .
H4B H 0.9839 0.8655 0.1110 0.060 Uiso 1 1 calc R . .
N5 N 0.92534(10) 0.88093(10) 0.30433(10) 0.0295(8) Uani 1 1 d . . .
N6 N 0.95362(10) 0.89275(9) 0.28059(10) 0.0297(8) Uani 1 1 d . . .
N7 N 0.95441(11) 0.83301(10) 0.28403(11) 0.0335(9) Uani 1 1 d . . .
H7A H 0.9605 0.8105 0.2804 0.040 Uiso 1 1 calc R . .
N8 N 0.99919(13) 0.86154(13) 0.24583(13) 0.0559(14) Uani 1 1 d . . .
H8A H 1.0080 0.8816 0.2369 0.067 Uiso 1 1 calc R . .
H8B H 1.0087 0.8408 0.2398 0.067 Uiso 1 1 calc R . .
C1 C 0.98587(11) 0.93660(12) 0.18909(10) 0.0246(8) Uani 1 1 d . . .
C2 C 1.00439(12) 0.89497(12) 0.15052(12) 0.0302(9) Uani 1 1 d . . .
C3 C 0.92696(12) 0.84503(11) 0.30555(12) 0.0278(9) Uani 1 1 d . . .
C4 C 0.97060(14) 0.86263(12) 0.26920(13) 0.0344(10) 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
Cu1 S2 2.2842(11) 53_554 ?
Cu1 S2 2.2841(11) . ?
Cu1 S2 2.2842(11) 33_554 ?
Cu1 Cu2 2.7762(8) 53_554 ?
Cu1 Cu2 2.7762(9) 33_554 ?
Cu1 Cu2 2.7762(9) . ?
Cu2 N5 1.986(4) . ?
Cu2 N2 2.001(4) 87_465 ?
Cu2 S2 2.3099(14) 53_554 ?
Cu2 Br1 2.6916(8) . ?
Cu3 N6 1.965(3) . ?
Cu3 N1 1.990(3) 87_465 ?
Cu3 S1 2.2548(12) . ?
Cu3 Cu4 2.7049(6) . ?
Cu4 S1 2.4010(10) 87_465 ?
Cu4 S1 2.4010(10) . ?
Cu4 S1 2.4010(10) 88_645 ?
Cu4 S1 2.4010(11) 2_775 ?
Cu4 Cu3 2.7049(6) 2_775 ?
Cu4 Cu3 2.7049(6) 87_465 ?
Cu4 Cu3 2.7049(6) 88_645 ?
Br1 Cu2 2.6916(8) 53_554 ?
Br1 Cu2 2.6916(8) 33_554 ?
S1 C1 1.744(4) . ?
S2 C3 1.745(5) . ?
S2 Cu2 2.3099(14) 33_554 ?
S3 O1 1.460(3) 90_656 ?
S3 O1 1.460(3) . ?
S3 O1 1.460(3) 67_663 ?
S3 O1 1.460(3) 28_575 ?
S4 O2 1.486(11) 4_576 ?
S4 O2 1.486(11) 3_756 ?
S4 O2 1.486(11) . ?
S4 O2 1.486(11) 2_775 ?
S5 O4 1.522(16) . ?
S5 O3 1.533(5) 54_576 ?
S5 O3 1.533(5) . ?
S5 O3 1.533(5) 36_764 ?
S5' O4' 1.521(17) . ?
S5' O3 1.561(6) 54_576 ?
S5' O3 1.561(6) . ?
S5' O3 1.561(6) 36_764 ?
N1 C1 1.304(5) . ?
N1 N2 1.402(5) . ?
N1 Cu3 1.990(3) 88_645 ?
N2 C2 1.296(5) . ?
N2 Cu2 2.001(4) 88_645 ?
N3 C2 1.347(5) . ?
N3 C1 1.364(5) . ?
N4 C2 1.366(5) . ?
N5 C3 1.309(5) . ?
N5 N6 1.411(5) . ?
N6 C4 1.325(6) . ?
N7 C4 1.342(6) . ?
N7 C3 1.343(6) . ?
N8 C4 1.345(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Cu1 S2 118.791(15) 53_554 . ?
S2 Cu1 S2 118.791(15) 53_554 33_554 ?
S2 Cu1 S2 118.791(15) . 33_554 ?
S2 Cu1 Cu2 90.15(3) 53_554 53_554 ?
S2 Cu1 Cu2 142.26(5) . 53_554 ?
S2 Cu1 Cu2 53.25(4) 33_554 53_554 ?
S2 Cu1 Cu2 142.26(5) 53_554 33_554 ?
S2 Cu1 Cu2 53.25(4) . 33_554 ?
S2 Cu1 Cu2 90.15(3) 33_554 33_554 ?
Cu2 Cu1 Cu2 89.02(3) 53_554 33_554 ?
S2 Cu1 Cu2 53.25(4) 53_554 . ?
S2 Cu1 Cu2 90.15(3) . . ?
S2 Cu1 Cu2 142.26(5) 33_554 . ?
Cu2 Cu1 Cu2 89.02(3) 53_554 . ?
Cu2 Cu1 Cu2 89.02(3) 33_554 . ?
N5 Cu2 N2 115.92(15) . 87_465 ?
N5 Cu2 S2 110.83(12) . 53_554 ?
N2 Cu2 S2 117.55(12) 87_465 53_554 ?
N5 Cu2 Br1 104.14(11) . . ?
N2 Cu2 Br1 98.09(11) 87_465 . ?
S2 Cu2 Br1 108.24(4) 53_554 . ?
N5 Cu2 Cu1 87.83(10) . . ?
N2 Cu2 Cu1 155.67(10) 87_465 . ?
S2 Cu2 Cu1 52.40(3) 53_554 . ?
Br1 Cu2 Cu1 69.35(3) . . ?
N6 Cu3 N1 117.57(14) . 87_465 ?
N6 Cu3 S1 124.64(11) . . ?
N1 Cu3 S1 114.12(10) 87_465 . ?
N6 Cu3 Cu4 140.10(11) . . ?
N1 Cu3 Cu4 88.20(10) 87_465 . ?
S1 Cu3 Cu4 57.04(3) . . ?
S1 Cu4 S1 110.45(3) 87_465 . ?
S1 Cu4 S1 107.53(5) 87_465 88_645 ?
S1 Cu4 S1 110.45(3) . 88_645 ?
S1 Cu4 S1 110.45(3) 87_465 2_775 ?
S1 Cu4 S1 107.53(5) . 2_775 ?
S1 Cu4 S1 110.45(3) 88_645 2_775 ?
S1 Cu4 Cu3 71.41(3) 87_465 2_775 ?
S1 Cu4 Cu3 155.33(3) . 2_775 ?
S1 Cu4 Cu3 91.48(3) 88_645 2_775 ?
S1 Cu4 Cu3 52.00(3) 2_775 2_775 ?
S1 Cu4 Cu3 91.48(3) 87_465 . ?
S1 Cu4 Cu3 52.00(3) . . ?
S1 Cu4 Cu3 71.41(3) 88_645 . ?
S1 Cu4 Cu3 155.33(3) 2_775 . ?
Cu3 Cu4 Cu3 151.30(2) 2_775 . ?
S1 Cu4 Cu3 52.00(3) 87_465 87_465 ?
S1 Cu4 Cu3 71.41(3) . 87_465 ?
S1 Cu4 Cu3 155.33(3) 88_645 87_465 ?
S1 Cu4 Cu3 91.48(3) 2_775 87_465 ?
Cu3 Cu4 Cu3 93.522(6) 2_775 87_465 ?
Cu3 Cu4 Cu3 93.522(6) . 87_465 ?
S1 Cu4 Cu3 155.33(3) 87_465 88_645 ?
S1 Cu4 Cu3 91.48(3) . 88_645 ?
S1 Cu4 Cu3 52.00(3) 88_645 88_645 ?
S1 Cu4 Cu3 71.41(3) 2_775 88_645 ?
Cu3 Cu4 Cu3 93.522(6) 2_775 88_645 ?
Cu3 Cu4 Cu3 93.522(6) . 88_645 ?
Cu3 Cu4 Cu3 151.30(2) 87_465 88_645 ?
Cu2 Br1 Cu2 92.61(3) 53_554 . ?
Cu2 Br1 Cu2 92.61(3) 53_554 33_554 ?
Cu2 Br1 Cu2 92.61(3) . 33_554 ?
C1 S1 Cu3 102.72(14) . . ?
C1 S1 Cu4 101.71(14) . . ?
Cu3 S1 Cu4 70.96(3) . . ?
C3 S2 Cu1 105.29(14) . . ?
C3 S2 Cu2 101.68(15) . 33_554 ?
Cu1 S2 Cu2 74.35(4) . 33_554 ?
O1 S3 O1 108.37(16) 90_656 . ?
O1 S3 O1 111.7(3) 90_656 67_663 ?
O1 S3 O1 108.37(16) . 67_663 ?
O1 S3 O1 108.37(16) 90_656 28_575 ?
O1 S3 O1 111.7(3) . 28_575 ?
O1 S3 O1 108.37(16) 67_663 28_575 ?
O2 S4 O2 109.471(2) 4_576 3_756 ?
O2 S4 O2 109.471(2) 4_576 . ?
O2 S4 O2 109.471(3) 3_756 . ?
O2 S4 O2 109.471(5) 4_576 2_775 ?
O2 S4 O2 109.471(6) 3_756 2_775 ?
O2 S4 O2 109.471(3) . 2_775 ?
O4 S5 O3 116.1(3) . 54_576 ?
O4 S5 O3 116.1(3) . . ?
O3 S5 O3 102.1(4) 54_576 . ?
O4 S5 O3 116.1(3) . 36_764 ?
O3 S5 O3 102.1(4) 54_576 36_764 ?
O3 S5 O3 102.1(4) . 36_764 ?
O4' S5' O3 118.1(3) . 54_576 ?
O4' S5' O3 118.1(3) . . ?
O3 S5' O3 99.6(4) 54_576 . ?
O4' S5' O3 118.1(3) . 36_764 ?
O3 S5' O3 99.6(4) 54_576 36_764 ?
O3 S5' O3 99.6(4) . 36_764 ?
S5 O3 S5' 54.2(3) . . ?
C1 N1 N2 108.0(3) . . ?
C1 N1 Cu3 130.4(3) . 88_645 ?
N2 N1 Cu3 121.6(3) . 88_645 ?
C2 N2 N1 106.5(3) . . ?
C2 N2 Cu2 134.9(3) . 88_645 ?
N1 N2 Cu2 118.1(3) . 88_645 ?
C2 N3 C1 106.6(3) . . ?
C3 N5 N6 107.0(3) . . ?
C3 N5 Cu2 128.5(3) . . ?
N6 N5 Cu2 124.5(3) . . ?
C4 N6 N5 106.2(3) . . ?
C4 N6 Cu3 137.7(3) . . ?
N5 N6 Cu3 115.4(3) . . ?
C4 N7 C3 107.5(4) . . ?
N1 C1 N3 108.5(4) . . ?
N1 C1 S1 127.7(3) . . ?
N3 C1 S1 123.8(3) . . ?
N2 C2 N3 110.4(4) . . ?
N2 C2 N4 126.0(4) . . ?
N3 C2 N4 123.5(4) . . ?
N5 C3 N7 109.8(4) . . ?
N5 C3 S2 127.1(3) . . ?
N7 C3 S2 123.1(3) . . ?
N6 C4 N7 109.5(4) . . ?
N6 C4 N8 125.7(4) . . ?
N7 C4 N8 124.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.083

#=========================================

data_3
_database_code_depnum_ccdc_archive 'CCDC 731920'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H72 Cu31 I4 N96 O32 S32'
_chemical_formula_weight         6009.28

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'
I I -0.4742 1.8119 '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'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   F-43c

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

_cell_length_a                   36.6289(11)
_cell_length_b                   36.6289(11)
_cell_length_c                   36.6289(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     49144(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7202
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      25.28

_exptl_crystal_description       cubic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             23288
_exptl_absorpt_coefficient_mu    3.452
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5040
_exptl_absorpt_correction_T_max  0.6081
_exptl_absorpt_process_details   'SADABS, sheldrick 1997'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  'Bruker Apex CCD Diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            86447
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         25.99
_reflns_number_total             4039
_reflns_number_gt                3906
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0564P)²+142.2017P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.486(16)
_refine_ls_number_reflns         4039
_refine_ls_number_parameters     190
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0847
_refine_ls_wR_factor_gt          0.0840
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.111 0.000 0.000 87.4 31.2
2 0.389 0.000 0.000 85.5 31.3
3 0.611 0.000 0.000 87.4 31.6
4 0.889 0.000 0.000 85.6 31.0
5 0.000 0.000 0.112 85.0 32.5
6 0.500 0.000 0.112 84.9 32.8
7 0.000 0.000 0.389 85.8 29.7
8 0.500 0.000 0.389 85.8 29.4
9 0.111 0.000 0.501 86.2 31.6
10 0.889 0.000 0.501 84.3 31.3
11 0.389 0.000 0.501 84.4 30.9
12 0.611 0.000 0.501 86.0 31.1
13 0.000 0.000 0.612 84.8 32.8
14 0.500 0.000 0.612 85.0 32.5
15 0.000 0.000 0.888 83.3 29.3
16 0.500 0.000 0.888 83.4 29.8
17 0.250 0.250 0.250 1994.0 344.1
18 0.750 0.250 0.250 1994.4 344.0
19 0.250 0.250 0.750 1994.4 344.0
20 0.750 0.250 0.750 1994.0 344.1
21 0.500 0.113 0.000 82.6 31.4
22 1.000 0.113 0.000 82.6 31.1
23 0.500 0.113 0.500 82.6 31.1
24 0.000 0.113 0.500 82.6 31.4
25 0.000 0.389 0.000 85.7 31.3
26 0.500 0.389 0.000 85.7 31.0
27 1.000 0.389 0.500 85.7 31.0
28 0.500 0.389 0.500 85.7 31.3
29 0.611 0.501 0.000 86.2 31.2
30 0.000 0.501 0.111 86.1 32.9
31 0.500 0.501 0.389 84.6 29.7
32 0.889 0.501 0.500 84.4 31.0
33 0.111 0.501 0.500 86.2 31.2
34 0.500 0.501 0.611 86.1 32.9
35 1.000 0.501 0.889 84.6 29.7
36 0.389 0.501 1.000 84.4 31.0
37 0.113 0.501 0.000 83.7 31.5
38 0.500 0.501 0.113 83.6 32.5
39 1.000 0.501 0.387 82.1 29.3
40 0.387 0.501 0.500 81.8 31.4
41 0.613 0.501 0.500 83.7 31.5
42 0.000 0.501 0.613 83.6 32.5
43 0.500 0.501 0.887 82.1 29.3
44 0.887 0.501 1.000 81.8 31.4
45 0.250 0.750 0.250 1994.4 344.0
46 0.750 0.750 0.250 1994.0 344.1
47 0.250 0.750 0.750 1994.0 344.1
48 0.750 0.750 0.750 1994.4 344.0
49 1.000 0.613 0.000 82.6 31.4
50 0.500 0.613 0.000 82.6 31.1
51 0.000 0.613 0.500 82.6 31.1
52 0.500 0.613 0.500 82.6 31.4
53 0.000 0.887 0.000 80.8 31.0
54 0.500 0.887 0.000 80.8 31.4
55 0.500 0.887 0.500 80.8 31.0
56 1.000 0.887 0.500 80.8 31.4
_platon_squeeze_details          
;
;
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
Cu1 Cu 0.854189(18) 0.854189(18) 0.354189(18) 0.0393(2) Uani 1 3 d S . .
Cu2 Cu 0.890824(17) 0.915142(15) 0.329433(17) 0.04018(15) Uani 1 1 d . . .
Cu3 Cu 0.953174(16) 0.945451(14) 0.268424(16) 0.03605(14) Uani 1 1 d . . .
Cu4 Cu 1.0000 1.0000 0.2500 0.0294(2) Uani 1 4 d S . .
I1 I 0.903507(8) 0.903507(8) 0.403507(8) 0.03377(12) Uani 1 3 d S . .
S1 S 0.95732(3) 0.96856(3) 0.21126(3) 0.0281(2) Uani 1 1 d . . .
S2 S 0.89885(3) 0.81692(3) 0.33097(3) 0.0371(2) Uani 1 1 d . . .
S3 S 1.0000 1.2500 0.2500 0.0332(5) Uani 1 4 d S . .
S4 S 1.0000 1.0000 0.5000 0.0649(14) Uani 1 12 d S . .
S5 S 0.91442(11) 1.08558(11) 0.41442(11) 0.0673(17) Uani 0.627(7) 3 d SPDU A 1
O4 O 0.9377(3) 1.0623(3) 0.4377(3) 0.165(11) Uani 0.627(7) 3 d SPD A 1
S5' S 0.89590(11) 1.10410(11) 0.39590(11) 0.0356(16) Uani 0.372(7) 3 d SPDU A 2
O4' O 0.8723(2) 1.1277(2) 0.3723(2) 0.061(5) Uani 0.372(7) 3 d SPDU A 2
O1 O 1.02292(11) 1.23841(10) 0.28112(10) 0.0497(9) Uani 1 1 d . . .
O2 O 0.97644(14) 0.97644(14) 0.47644(14) 0.097(3) Uani 1 3 d S . .
O3 O 0.87599(15) 1.07153(15) 0.41008(16) 0.095(2) Uani 1 1 d . . .
N1 N 1.01997(9) 0.93046(10) 0.19639(9) 0.0300(7) Uani 1 1 d . . .
N2 N 1.03156(10) 0.90285(10) 0.17220(9) 0.0324(7) Uani 1 1 d . . .
N3 N 0.97385(10) 0.91510(11) 0.16213(9) 0.0337(8) Uani 1 1 d . . .
H3A H 0.9522 0.9140 0.1531 0.040 Uiso 1 1 calc R . .
N4 N 1.00242(13) 0.86874(13) 0.12535(12) 0.0538(12) Uani 1 1 d . . .
H4A H 1.0214 0.8556 0.1209 0.065 Uiso 1 1 calc R . .
H4B H 0.9827 0.8654 0.1131 0.065 Uiso 1 1 calc R . .
N5 N 0.92559(10) 0.88157(9) 0.30408(10) 0.0322(8) Uani 1 1 d . . .
N6 N 0.95339(10) 0.89261(10) 0.28040(10) 0.0337(8) Uani 1 1 d . . .
N7 N 0.95413(10) 0.83340(10) 0.28426(10) 0.0346(8) Uani 1 1 d . . .
H7A H 0.9602 0.8110 0.2807 0.042 Uiso 1 1 calc R . .
N8 N 0.99779(14) 0.86117(12) 0.24514(13) 0.0583(14) Uani 1 1 d . . .
H8A H 1.0064 0.8808 0.2356 0.070 Uiso 1 1 calc R . .
H8B H 1.0069 0.8403 0.2394 0.070 Uiso 1 1 calc R . .
C1 C 0.98572(11) 0.93712(12) 0.18958(10) 0.0279(8) Uani 1 1 d . . .
C2 C 1.00372(12) 0.89514(13) 0.15207(11) 0.0355(9) Uani 1 1 d . . .
C3 C 0.92690(12) 0.84560(11) 0.30605(11) 0.0312(8) Uani 1 1 d . . .
C4 C 0.96991(12) 0.86309(12) 0.26916(12) 0.0343(9) 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
Cu1 S2 2.2942(11) 53_554 ?
Cu1 S2 2.2942(11) . ?
Cu1 S2 2.2942(11) 33_554 ?
Cu1 Cu2 2.7582(8) 53_554 ?
Cu1 Cu2 2.7582(8) . ?
Cu1 Cu2 2.7582(8) 33_554 ?
Cu2 N5 1.999(4) . ?
Cu2 N2 2.002(4) 87_465 ?
Cu2 S2 2.3178(14) 53_554 ?
Cu2 I1 2.7855(7) . ?
Cu3 N6 1.985(4) . ?
Cu3 N1 1.989(3) 87_465 ?
Cu3 S1 2.2635(12) . ?
Cu3 Cu4 2.7184(6) . ?
Cu4 S1 2.4050(10) 87_465 ?
Cu4 S1 2.4050(11) . ?
Cu4 S1 2.4050(11) 2_775 ?
Cu4 S1 2.4050(11) 88_645 ?
Cu4 Cu3 2.7184(6) 2_775 ?
Cu4 Cu3 2.7184(6) 87_465 ?
Cu4 Cu3 2.7184(6) 88_645 ?
I1 Cu2 2.7855(7) 53_554 ?
I1 Cu2 2.7855(7) 33_554 ?
S1 C1 1.743(4) . ?
S2 C3 1.730(5) . ?
S2 Cu2 2.3178(14) 33_554 ?
S3 O1 1.478(3) 90_656 ?
S3 O1 1.478(3) 67_663 ?
S3 O1 1.478(3) . ?
S3 O1 1.478(3) 28_575 ?
S4 O2 1.494(9) 4_576 ?
S4 O2 1.495(9) . ?
S4 O2 1.494(9) 3_756 ?
S4 O2 1.494(9) 2_775 ?
S5 O4 1.475(16) . ?
S5 O3 1.507(6) 54_576 ?
S5 O3 1.507(6) . ?
S5 O3 1.507(6) 36_764 ?
S5' O3 1.491(5) 54_576 ?
S5' O3 1.491(5) 36_764 ?
S5' O3 1.491(5) . ?
S5' O4' 1.496(15) . ?
N1 C1 1.302(5) . ?
N1 N2 1.410(5) . ?
N1 Cu3 1.989(3) 88_645 ?
N2 C2 1.290(6) . ?
N2 Cu2 2.002(4) 88_645 ?
N3 C1 1.360(5) . ?
N3 C2 1.367(6) . ?
N4 C2 1.377(5) . ?
N5 C3 1.320(5) . ?
N5 N6 1.397(5) . ?
N6 C4 1.306(6) . ?
N7 C4 1.350(6) . ?
N7 C3 1.353(6) . ?
N8 C4 1.349(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Cu1 S2 117.91(2) 53_554 . ?
S2 Cu1 S2 117.91(2) 53_554 33_554 ?
S2 Cu1 S2 117.91(2) . 33_554 ?
S2 Cu1 Cu2 90.74(3) 53_554 53_554 ?
S2 Cu1 Cu2 145.48(5) . 53_554 ?
S2 Cu1 Cu2 53.66(4) 33_554 53_554 ?
S2 Cu1 Cu2 53.66(4) 53_554 . ?
S2 Cu1 Cu2 90.74(3) . . ?
S2 Cu1 Cu2 145.48(5) 33_554 . ?
Cu2 Cu1 Cu2 91.85(3) 53_554 . ?
S2 Cu1 Cu2 145.48(5) 53_554 33_554 ?
S2 Cu1 Cu2 53.66(4) . 33_554 ?
S2 Cu1 Cu2 90.74(3) 33_554 33_554 ?
Cu2 Cu1 Cu2 91.85(3) 53_554 33_554 ?
Cu2 Cu1 Cu2 91.85(3) . 33_554 ?
N5 Cu2 N2 116.47(14) . 87_465 ?
N5 Cu2 S2 110.62(11) . 53_554 ?
N2 Cu2 S2 116.95(12) 87_465 53_554 ?
N5 Cu2 Cu1 87.97(10) . . ?
N2 Cu2 Cu1 154.98(10) 87_465 . ?
S2 Cu2 Cu1 52.88(3) 53_554 . ?
N5 Cu2 I1 104.60(11) . . ?
N2 Cu2 I1 98.14(10) 87_465 . ?
S2 Cu2 I1 108.12(3) 53_554 . ?
Cu1 Cu2 I1 68.72(3) . . ?
N6 Cu3 N1 118.64(14) . 87_465 ?
N6 Cu3 S1 124.68(11) . . ?
N1 Cu3 S1 112.91(10) 87_465 . ?
N6 Cu3 Cu4 140.29(11) . . ?
N1 Cu3 Cu4 87.52(10) 87_465 . ?
S1 Cu3 Cu4 56.85(3) . . ?
S1 Cu4 S1 110.37(2) 87_465 . ?
S1 Cu4 S1 110.37(2) 87_465 2_775 ?
S1 Cu4 S1 107.69(5) . 2_775 ?
S1 Cu4 S1 107.69(5) 87_465 88_645 ?
S1 Cu4 S1 110.37(2) . 88_645 ?
S1 Cu4 S1 110.37(2) 2_775 88_645 ?
S1 Cu4 Cu3 71.21(3) 87_465 2_775 ?
S1 Cu4 Cu3 155.31(3) . 2_775 ?
S1 Cu4 Cu3 52.00(3) 2_775 2_775 ?
S1 Cu4 Cu3 91.67(3) 88_645 2_775 ?
S1 Cu4 Cu3 52.00(3) 87_465 87_465 ?
S1 Cu4 Cu3 71.21(3) . 87_465 ?
S1 Cu4 Cu3 91.67(3) 2_775 87_465 ?
S1 Cu4 Cu3 155.31(3) 88_645 87_465 ?
Cu3 Cu4 Cu3 93.533(6) 2_775 87_465 ?
S1 Cu4 Cu3 91.67(3) 87_465 . ?
S1 Cu4 Cu3 52.00(3) . . ?
S1 Cu4 Cu3 155.31(3) 2_775 . ?
S1 Cu4 Cu3 71.21(3) 88_645 . ?
Cu3 Cu4 Cu3 151.25(2) 2_775 . ?
Cu3 Cu4 Cu3 93.533(6) 87_465 . ?
S1 Cu4 Cu3 155.31(3) 87_465 88_645 ?
S1 Cu4 Cu3 91.67(3) . 88_645 ?
S1 Cu4 Cu3 71.21(3) 2_775 88_645 ?
S1 Cu4 Cu3 52.00(3) 88_645 88_645 ?
Cu3 Cu4 Cu3 93.533(6) 2_775 88_645 ?
Cu3 Cu4 Cu3 151.25(2) 87_465 88_645 ?
Cu3 Cu4 Cu3 93.533(6) . 88_645 ?
Cu2 I1 Cu2 90.69(2) . 53_554 ?
Cu2 I1 Cu2 90.69(2) . 33_554 ?
Cu2 I1 Cu2 90.69(2) 53_554 33_554 ?
C1 S1 Cu3 102.38(14) . . ?
C1 S1 Cu4 101.38(14) . . ?
Cu3 S1 Cu4 71.15(3) . . ?
C3 S2 Cu1 104.93(15) . . ?
C3 S2 Cu2 103.07(14) . 33_554 ?
Cu1 S2 Cu2 73.46(4) . 33_554 ?
O1 S3 O1 110.8(3) 90_656 67_663 ?
O1 S3 O1 108.83(17) 90_656 . ?
O1 S3 O1 108.83(17) 67_663 . ?
O1 S3 O1 108.83(17) 90_656 28_575 ?
O1 S3 O1 108.83(17) 67_663 28_575 ?
O1 S3 O1 110.8(3) . 28_575 ?
O2 S4 O2 109.5 4_576 . ?
O2 S4 O2 109.471(3) 4_576 3_756 ?
O2 S4 O2 109.5 . 3_756 ?
O2 S4 O2 109.471(4) 4_576 2_775 ?
O2 S4 O2 109.471(2) . 2_775 ?
O2 S4 O2 109.471(5) 3_756 2_775 ?
O4 S5 O3 113.8(4) . 54_576 ?
O4 S5 O3 113.8(4) . . ?
O3 S5 O3 104.9(4) 54_576 . ?
O4 S5 O3 113.8(4) . 36_764 ?
O3 S5 O3 104.9(4) 54_576 36_764 ?
O3 S5 O3 104.9(4) . 36_764 ?
O3 S5' O3 106.4(4) 54_576 36_764 ?
O3 S5' O3 106.4(4) 54_576 . ?
O3 S5' O3 106.4(4) 36_764 . ?
O3 S5' O4' 112.4(4) 54_576 . ?
O3 S5' O4' 112.4(4) 36_764 . ?
O3 S5' O4' 112.4(4) . . ?
S5' O3 S5 46.1(3) . . ?
C1 N1 N2 107.7(3) . . ?
C1 N1 Cu3 131.2(3) . 88_645 ?
N2 N1 Cu3 121.0(3) . 88_645 ?
C2 N2 N1 106.2(3) . . ?
C2 N2 Cu2 134.9(3) . 88_645 ?
N1 N2 Cu2 118.0(2) . 88_645 ?
C1 N3 C2 105.1(3) . . ?
C3 N5 N6 107.2(3) . . ?
C3 N5 Cu2 127.7(3) . . ?
N6 N5 Cu2 125.1(3) . . ?
C4 N6 N5 107.1(4) . . ?
C4 N6 Cu3 137.7(3) . . ?
N5 N6 Cu3 114.6(3) . . ?
C4 N7 C3 106.9(4) . . ?
N1 C1 N3 109.8(4) . . ?
N1 C1 S1 127.7(3) . . ?
N3 C1 S1 122.5(3) . . ?
N2 C2 N3 111.2(4) . . ?
N2 C2 N4 126.0(4) . . ?
N3 C2 N4 122.7(4) . . ?
N5 C3 N7 108.9(4) . . ?
N5 C3 S2 127.8(3) . . ?
N7 C3 S2 123.3(3) . . ?
N6 C4 N8 126.8(4) . . ?
N6 C4 N7 109.8(4) . . ?
N8 C4 N7 123.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.089
#=========================================


