# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Hegen Zheng'
_publ_contact_author_email       ZHENGHG@NJU.EDU.CN

_publ_section_title              
;
Unusual three-dimensional coordination networks with
[WS4Cu6] cluster nodes and a-C3N4 topology
;
loop_
_publ_author_name
'Hegen Zheng'
'Stuart Batten'
'Zijian Guo'
'Yi-Zhi Li'
'Zhao-Rui Pan'
'Xiao-Qiang Yao'

# Attachment '2.cif'

data_71012dm
_database_code_depnum_ccdc_archive 'CCDC 699895'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H50.67 Br4 Cu6 N24 O13.33 S4 W'
_chemical_formula_weight         1997.94

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'
O O 0.0106 0.0060 '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'
W W -0.8490 6.8722 '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           Cubic
_symmetry_space_group_name_H-M   'I-43d '
_symmetry_space_group_name_Hall  'I -4bd 2c 3'

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

_cell_length_a                   30.0965(16)
_cell_length_b                   30.0965(16)
_cell_length_c                   30.0965(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     27261(3)
_cell_formula_units_Z            12
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    6278
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      19.10

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11632
_exptl_absorpt_coefficient_mu    4.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_T_max  0.44
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(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 Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            69241
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4477
_reflns_number_gt                4208
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0422P)^2^+426.2559P] where P=(Fo^2^+2Fc^2^)/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   0.040(16)
_refine_ls_number_reflns         4477
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1196
_refine_ls_wR_factor_gt          0.1182
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_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 0.1863(3) 0.8501(3) 0.7729(3) 0.041(2) Uani 1 1 d . . .
H1A H 0.1698 0.8445 0.7475 0.049 Uiso 1 1 calc R . .
C2 C 0.2131(3) 0.8809(3) 0.8320(3) 0.048(2) Uani 1 1 d . . .
H2A H 0.2170 0.9003 0.8557 0.058 Uiso 1 1 calc R . .
C3 C 0.2408(3) 0.8458(3) 0.8234(3) 0.047(2) Uani 1 1 d . . .
H3A H 0.2666 0.8375 0.8382 0.056 Uiso 1 1 calc R . .
C4 C 0.2363(3) 0.7887(3) 0.7654(3) 0.043(2) Uani 1 1 d . . .
C5 C 0.2617(3) 0.9163(3) 0.7178(3) 0.041(2) Uani 1 1 d . . .
H5A H 0.2417 0.9117 0.6947 0.049 Uiso 1 1 calc R . .
C6 C 0.2947(3) 0.9451(3) 0.7727(3) 0.041(2) Uani 1 1 d . . .
H6A H 0.3024 0.9653 0.7949 0.050 Uiso 1 1 calc R . .
C7 C 0.3180(3) 0.9093(3) 0.7618(3) 0.049(3) Uani 1 1 d . . .
H7A H 0.3433 0.8981 0.7756 0.059 Uiso 1 1 calc R . .
C8 C 0.3081(3) 0.8548(3) 0.7006(3) 0.041(2) Uani 1 1 d . . .
Br1 Br 0.09383(3) 0.91187(3) 0.87570(3) 0.0487(2) Uani 1 1 d . . .
Cu1 Cu 0.13027(4) 0.92955(4) 0.80616(4) 0.0413(3) Uani 1 1 d . . .
Cu2 Cu 0.21371(5) 1.0000 0.7500 0.0443(4) Uani 1 2 d S . .
N1 N 0.1793(3) 0.8844(3) 0.8021(3) 0.051(2) Uani 1 1 d . . .
N2 N 0.2211(3) 0.8261(3) 0.7873(2) 0.0407(17) Uani 1 1 d . . .
N3 N 0.2156(3) 0.7745(3) 0.7302(3) 0.0448(19) Uani 1 1 d . . .
N4 N 0.2584(3) 0.9478(3) 0.7469(3) 0.0471(18) Uani 1 1 d . . .
N5 N 0.2959(3) 0.8922(3) 0.7249(3) 0.0458(19) Uani 1 1 d . . .
N6 N 0.2827(3) 0.8439(3) 0.6694(3) 0.051(2) Uani 1 1 d . . .
O1 O 0.2720(6) 0.9561(6) 0.6120(6) 0.055(5) Uani 0.40 1 d P . .
H1B H 0.2526 0.9730 0.6004 0.066 Uiso 0.40 1 d PR . .
H1C H 0.2936 0.9717 0.6216 0.066 Uiso 0.40 1 d PR . .
O2 O 0.3083(6) 0.9203(6) 0.5660(6) 0.058(5) Uani 0.40 1 d P . .
H2B H 0.3184 0.9375 0.5460 0.069 Uiso 0.40 1 d PR . .
H2D H 0.2916 0.9008 0.5541 0.069 Uiso 0.40 1 d PR . .
O3 O 0.2202(6) 0.9200(6) 0.5581(6) 0.057(5) Uani 0.40 1 d P . .
H3B H 0.2121 0.9041 0.5362 0.068 Uiso 0.40 1 d PR . .
H3D H 0.2112 0.9465 0.5542 0.068 Uiso 0.40 1 d PR . .
O4 O 0.0438(6) 0.7579(6) 0.6217(6) 0.059(5) Uani 0.40 1 d P . .
H4A H 0.0570 0.7371 0.6079 0.089 Uiso 0.40 1 d PR . .
H4C H 0.0355 0.7777 0.6033 0.089 Uiso 0.40 1 d PR . .
O5 O 0.0273(7) 0.7471(8) 0.6904(5) 0.065(5) Uani 0.40 1 d P . .
H5B H 0.0070 0.7275 0.6921 0.079 Uiso 0.40 1 d PR . .
H5D H 0.0179 0.7713 0.7015 0.079 Uiso 0.40 1 d PR . .
O6 O 0.0989(6) 0.7474(6) 0.7208(6) 0.054(4) Uani 0.40 1 d P . .
H6C H 0.1135 0.7262 0.7091 0.065 Uiso 0.40 1 d PR . .
H6D H 0.1121 0.7719 0.7156 0.065 Uiso 0.40 1 d PR . .
O7 O 0.1080(8) 0.7403(7) 0.8185(9) 0.058(6) Uani 0.30 1 d P . .
H7E H 0.1056 0.7423 0.7905 0.070 Uiso 0.30 1 d PR . .
H7C H 0.0957 0.7625 0.8308 0.070 Uiso 0.30 1 d PR . .
O8 O 0.1480(8) 0.7988(9) 0.8725(9) 0.063(7) Uani 0.30 1 d P . .
H8A H 0.1465 0.7897 0.8992 0.076 Uiso 0.30 1 d PR . .
H8B H 0.1751 0.8012 0.8649 0.076 Uiso 0.30 1 d PR . .
O9 O 0.3776(2) 0.8776(2) 0.6224(2) 0.053(3) Uani 1 3 d S . .
H9B H 0.3740 0.9009 0.6068 0.063 Uiso 0.33 1 d PR . .
H9C H 0.4013 0.8800 0.6376 0.063 Uiso 0.33 1 d PR . .
S1 S 0.08234(7) 0.93805(7) 0.74718(8) 0.0364(4) Uani 1 1 d . . .
W1 W 0.1250 1.0000 0.7500 0.03308(15) Uani 1 4 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.045(5) 0.039(5) 0.039(5) -0.009(4) 0.006(4) -0.008(4)
C2 0.054(6) 0.042(5) 0.048(5) -0.001(4) 0.016(5) -0.007(4)
C3 0.040(5) 0.043(5) 0.057(6) -0.020(4) 0.009(4) -0.005(4)
C4 0.049(6) 0.041(5) 0.040(5) -0.001(4) 0.013(4) -0.004(4)
C5 0.038(5) 0.043(5) 0.041(5) -0.007(4) 0.013(4) -0.010(4)
C6 0.044(5) 0.038(5) 0.043(5) -0.008(4) 0.003(4) -0.010(4)
C7 0.051(6) 0.046(5) 0.052(6) -0.021(4) 0.015(4) -0.020(4)
C8 0.042(5) 0.043(5) 0.038(5) -0.009(4) 0.006(4) -0.007(4)
Br1 0.0477(5) 0.0493(6) 0.0492(5) 0.0002(5) 0.0171(4) 0.0127(4)
Cu1 0.0391(6) 0.0461(6) 0.0388(6) -0.0020(5) 0.0031(5) 0.0049(5)
Cu2 0.0429(8) 0.0403(9) 0.0498(9) -0.0011(8) 0.000 0.000
N1 0.048(5) 0.051(5) 0.055(5) -0.009(4) 0.011(4) 0.002(4)
N2 0.041(4) 0.043(4) 0.038(4) 0.002(3) 0.010(3) 0.007(3)
N3 0.044(4) 0.043(4) 0.048(5) -0.011(4) 0.010(4) -0.005(3)
N4 0.048(5) 0.045(4) 0.049(5) -0.006(4) 0.009(4) -0.006(3)
N5 0.047(5) 0.052(5) 0.039(4) 0.002(4) 0.010(4) 0.003(4)
N6 0.056(5) 0.049(5) 0.049(5) -0.011(4) 0.007(4) -0.007(4)
O1 0.044(10) 0.075(13) 0.045(10) 0.016(9) -0.008(8) -0.021(9)
O2 0.051(10) 0.064(12) 0.059(11) 0.029(9) -0.004(8) -0.014(9)
O3 0.057(11) 0.061(11) 0.052(10) 0.018(9) -0.016(9) -0.021(9)
O4 0.070(12) 0.051(10) 0.057(11) 0.007(9) 0.007(10) -0.009(9)
O5 0.079(13) 0.087(14) 0.030(8) 0.002(10) 0.002(8) 0.004(12)
O6 0.058(11) 0.050(10) 0.054(10) -0.011(9) 0.013(8) 0.001(8)
O7 0.068(16) 0.031(12) 0.075(17) -0.016(11) 0.018(13) -0.008(10)
O8 0.045(13) 0.079(18) 0.065(16) 0.024(14) -0.013(12) -0.023(12)
O9 0.053(3) 0.053(3) 0.053(3) -0.005(4) -0.005(4) 0.005(4)
S1 0.0350(10) 0.0278(9) 0.0463(12) -0.0004(9) -0.0002(10) 0.0001(8)
W1 0.0330(3) 0.0331(2) 0.0331(2) 0.000 0.000 0.000

_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 1.344(12) . ?
C1 N1 1.371(12) . ?
C1 H1A 0.9300 . ?
C2 N1 1.361(14) . ?
C2 C3 1.370(14) . ?
C2 H2A 0.9300 . ?
C3 N2 1.372(12) . ?
C3 H3A 0.9300 . ?
C4 N3 1.302(12) . ?
C4 N2 1.382(12) . ?
C4 N3 1.404(12) 11_466 ?
C5 N5 1.277(13) . ?
C5 N4 1.294(11) . ?
C5 H5A 0.9300 . ?
C6 C7 1.327(14) . ?
C6 N4 1.345(13) . ?
C6 H6A 0.9300 . ?
C7 N5 1.393(13) . ?
C7 H7A 0.9300 . ?
C8 N6 1.255(12) . ?
C8 N5 1.393(12) . ?
C8 N6 1.394(13) 11_466 ?
Br1 Cu1 2.4221(15) . ?
Cu1 N1 2.010(9) . ?
Cu1 S1 2.302(3) . ?
Cu1 S1 2.332(3) 42_446 ?
Cu1 W1 2.7163(11) . ?
Cu2 N4 2.071(8) 28_466 ?
Cu2 N4 2.071(8) . ?
Cu2 S1 2.325(2) 19_564 ?
Cu2 S1 2.325(2) 42_446 ?
Cu2 W1 2.6699(16) . ?
N3 C4 1.404(12) 8_656 ?
N6 C8 1.394(13) 8_656 ?
O1 H1B 0.8499 . ?
O1 H1C 0.8501 . ?
O2 H2B 0.8499 . ?
O2 H2D 0.8500 . ?
O3 H3B 0.8499 . ?
O3 H3D 0.8500 . ?
O4 H4A 0.8501 . ?
O4 H4C 0.8500 . ?
O5 O5 1.65(4) 26_464 ?
O5 H5B 0.8501 . ?
O5 H5D 0.8500 . ?
O6 H6C 0.8500 . ?
O6 H6D 0.8501 . ?
O7 H7E 0.8501 . ?
O7 H7C 0.8502 . ?
O8 H8A 0.8499 . ?
O8 H8B 0.8501 . ?
O9 H9B 0.8504 . ?
O9 H9C 0.8498 . ?
S1 W1 2.265(2) . ?
S1 Cu2 2.325(2) 42_446 ?
S1 Cu1 2.332(3) 19_564 ?
W1 S1 2.265(2) 19_564 ?
W1 S1 2.265(2) 42_446 ?
W1 S1 2.265(2) 28_466 ?
W1 Cu2 2.6699(16) 42_446 ?
W1 Cu1 2.7163(11) 19_564 ?
W1 Cu1 2.7163(11) 28_466 ?
W1 Cu1 2.7163(11) 42_446 ?

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 108.6(8) . . ?
N2 C1 H1A 125.7 . . ?
N1 C1 H1A 125.7 . . ?
N1 C2 C3 112.9(9) . . ?
N1 C2 H2A 123.5 . . ?
C3 C2 H2A 123.5 . . ?
C2 C3 N2 102.7(9) . . ?
C2 C3 H3A 128.7 . . ?
N2 C3 H3A 128.7 . . ?
N3 C4 N2 119.8(9) . . ?
N3 C4 N3 126.2(9) . 11_466 ?
N2 C4 N3 114.0(9) . 11_466 ?
N5 C5 N4 111.3(9) . . ?
N5 C5 H5A 124.3 . . ?
N4 C5 H5A 124.3 . . ?
C7 C6 N4 109.5(9) . . ?
C7 C6 H6A 125.3 . . ?
N4 C6 H6A 125.3 . . ?
C6 C7 N5 104.2(10) . . ?
C6 C7 H7A 127.9 . . ?
N5 C7 H7A 127.9 . . ?
N6 C8 N5 116.3(9) . . ?
N6 C8 N6 127.2(10) . 11_466 ?
N5 C8 N6 115.9(9) . 11_466 ?
N1 Cu1 S1 119.3(3) . . ?
N1 Cu1 S1 103.9(3) . 42_446 ?
S1 Cu1 S1 105.24(11) . 42_446 ?
N1 Cu1 Br1 103.7(3) . . ?
S1 Cu1 Br1 114.02(8) . . ?
S1 Cu1 Br1 110.22(7) 42_446 . ?
N1 Cu1 W1 122.2(3) . . ?
S1 Cu1 W1 52.89(6) . . ?
S1 Cu1 W1 52.65(6) 42_446 . ?
Br1 Cu1 W1 133.06(5) . . ?
N4 Cu2 N4 99.0(4) 28_466 . ?
N4 Cu2 S1 113.3(2) 28_466 19_564 ?
N4 Cu2 S1 112.2(2) . 19_564 ?
N4 Cu2 S1 112.2(2) 28_466 42_446 ?
N4 Cu2 S1 113.3(2) . 42_446 ?
S1 Cu2 S1 106.80(12) 19_564 42_446 ?
N4 Cu2 W1 130.5(2) 28_466 . ?
N4 Cu2 W1 130.5(2) . . ?
S1 Cu2 W1 53.40(6) 19_564 . ?
S1 Cu2 W1 53.40(6) 42_446 . ?
C2 N1 C1 104.5(8) . . ?
C2 N1 Cu1 124.1(7) . . ?
C1 N1 Cu1 131.3(7) . . ?
C1 N2 C3 111.0(8) . . ?
C1 N2 C4 122.9(8) . . ?
C3 N2 C4 125.9(9) . . ?
C4 N3 C4 113.8(9) . 8_656 ?
C5 N4 C6 106.6(8) . . ?
C5 N4 Cu2 129.5(8) . . ?
C6 N4 Cu2 123.1(6) . . ?
C5 N5 C7 108.1(8) . . ?
C5 N5 C8 125.7(9) . . ?
C7 N5 C8 126.2(9) . . ?
C8 N6 C8 111.9(10) . 8_656 ?
H1B O1 H1C 109.5 . . ?
H2B O2 H2D 109.5 . . ?
H3B O3 H3D 109.5 . . ?
H4A O4 H4C 109.5 . . ?
O5 O5 H5B 50.1 26_464 . ?
O5 O5 H5D 65.1 26_464 . ?
H5B O5 H5D 109.5 . . ?
H6C O6 H6D 109.5 . . ?
H7E O7 H7C 109.8 . . ?
H8A O8 H8B 109.5 . . ?
H9B O9 H9C 109.4 . . ?
W1 S1 Cu1 72.99(7) . . ?
W1 S1 Cu2 71.13(7) . 42_446 ?
Cu1 S1 Cu2 115.77(10) . 42_446 ?
W1 S1 Cu1 72.41(7) . 19_564 ?
Cu1 S1 Cu1 112.28(9) . 19_564 ?
Cu2 S1 Cu1 105.05(9) 42_446 19_564 ?
S1 W1 S1 108.74(5) 19_564 . ?
S1 W1 S1 110.95(11) 19_564 42_446 ?
S1 W1 S1 108.74(5) . 42_446 ?
S1 W1 S1 108.74(5) 19_564 28_466 ?
S1 W1 S1 110.95(11) . 28_466 ?
S1 W1 S1 108.74(5) 42_446 28_466 ?
S1 W1 Cu2 55.48(5) 19_564 . ?
S1 W1 Cu2 124.52(5) . . ?
S1 W1 Cu2 55.48(5) 42_446 . ?
S1 W1 Cu2 124.52(5) 28_466 . ?
S1 W1 Cu2 124.52(5) 19_564 42_446 ?
S1 W1 Cu2 55.48(5) . 42_446 ?
S1 W1 Cu2 124.52(5) 42_446 42_446 ?
S1 W1 Cu2 55.48(5) 28_466 42_446 ?
Cu2 W1 Cu2 180.0 . 42_446 ?
S1 W1 Cu1 54.12(6) 19_564 19_564 ?
S1 W1 Cu1 54.94(6) . 19_564 ?
S1 W1 Cu1 130.71(6) 42_446 19_564 ?
S1 W1 Cu1 120.55(6) 28_466 19_564 ?
Cu2 W1 Cu1 93.35(3) . 19_564 ?
Cu2 W1 Cu1 86.65(3) 42_446 19_564 ?
S1 W1 Cu1 54.94(6) 19_564 28_466 ?
S1 W1 Cu1 130.71(6) . 28_466 ?
S1 W1 Cu1 120.55(6) 42_446 28_466 ?
S1 W1 Cu1 54.12(6) 28_466 28_466 ?
Cu2 W1 Cu1 86.65(3) . 28_466 ?
Cu2 W1 Cu1 93.35(3) 42_446 28_466 ?
Cu1 W1 Cu1 90.195(3) 19_564 28_466 ?
S1 W1 Cu1 130.71(6) 19_564 42_446 ?
S1 W1 Cu1 120.55(6) . 42_446 ?
S1 W1 Cu1 54.12(6) 42_446 42_446 ?
S1 W1 Cu1 54.94(6) 28_466 42_446 ?
Cu2 W1 Cu1 93.35(3) . 42_446 ?
Cu2 W1 Cu1 86.65(3) 42_446 42_446 ?
Cu1 W1 Cu1 173.30(5) 19_564 42_446 ?
Cu1 W1 Cu1 90.195(3) 28_466 42_446 ?
S1 W1 Cu1 120.55(6) 19_564 . ?
S1 W1 Cu1 54.12(6) . . ?
S1 W1 Cu1 54.94(6) 42_446 . ?
S1 W1 Cu1 130.71(6) 28_466 . ?
Cu2 W1 Cu1 86.65(3) . . ?
Cu2 W1 Cu1 93.35(3) 42_446 . ?
Cu1 W1 Cu1 90.195(3) 19_564 . ?
Cu1 W1 Cu1 173.30(5) 28_466 . ?
Cu1 W1 Cu1 90.195(3) 42_446 . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.509
_refine_diff_density_min         -1.874
_refine_diff_density_rms         0.107


# Attachment '1.cif'

data_71115b
_database_code_depnum_ccdc_archive 'CCDC 699896'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H58.666 Br4 Cu6 N16 O13.333 S4 W'
_chemical_formula_weight         1990.00

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'
O O 0.0106 0.0060 '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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'I-43d '
_symmetry_space_group_name_Hall  'I -4bd 2c 3'

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

_cell_length_a                   30.3934(18)
_cell_length_b                   30.3934(18)
_cell_length_c                   30.3934(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     28076(3)
_cell_formula_units_Z            12
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    878
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      26.29

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11632
_exptl_absorpt_coefficient_mu    4.405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            72938
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         25.96
_reflns_number_total             4599
_reflns_number_gt                4369
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.05P)^2^+1.55P] where P=(Fo^2^+2Fc^2^)/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   0.067(11)
_refine_ls_number_reflns         4599
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.0859
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.000
_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 0.09107(2) 0.91721(2) 0.87667(2) 0.03558(14) Uani 1 1 d . . .
C1 C 0.1852(2) 0.8496(2) 0.7811(2) 0.0412(15) Uani 1 1 d . . .
H1A H 0.1732 0.8491 0.7529 0.049 Uiso 1 1 calc R . .
C2 C 0.1951(2) 0.8642(2) 0.8470(2) 0.0448(17) Uani 1 1 d . . .
H2 H 0.1908 0.8755 0.8750 0.054 Uiso 1 1 calc R . .
C3 C 0.2220(2) 0.8316(2) 0.8385(2) 0.0436(15) Uani 1 1 d . . .
H3A H 0.2422 0.8182 0.8572 0.052 Uiso 1 1 calc R . .
C4 C 0.2341(2) 0.7872(2) 0.7706(2) 0.0395(15) Uani 1 1 d . . .
C5 C 0.2122(2) 0.7709(2) 0.7340(2) 0.0400(15) Uani 1 1 d . . .
H5 H 0.1866 0.7843 0.7238 0.048 Uiso 1 1 calc R . .
C6 C 0.2549(2) 0.9170(2) 0.7183(2) 0.0374(14) Uani 1 1 d . . .
H6A H 0.2312 0.9084 0.7011 0.045 Uiso 1 1 calc R . .
C7 C 0.2928(2) 0.9519(2) 0.7674(2) 0.0420(16) Uani 1 1 d . . .
H7A H 0.2999 0.9709 0.7903 0.050 Uiso 1 1 calc R . .
C8 C 0.3166(2) 0.9175(2) 0.7527(2) 0.0406(15) Uani 1 1 d . . .
H8A H 0.3449 0.9098 0.7614 0.049 Uiso 1 1 calc R . .
C9 C 0.3060(2) 0.8560(2) 0.7046(2) 0.0387(15) Uani 1 1 d . . .
C10 C 0.2788(2) 0.8395(2) 0.6717(2) 0.0452(16) Uani 1 1 d . . .
H10 H 0.2504 0.8503 0.6680 0.054 Uiso 1 1 calc R . .
Cu1 Cu 0.13024(3) 0.93081(2) 0.80776(2) 0.03461(18) Uani 1 1 d . . .
Cu2 Cu 0.21261(3) 1.0000 0.7500 0.0379(2) Uani 1 2 d S . .
N1 N 0.17394(18) 0.8800(2) 0.81011(19) 0.0443(13) Uani 1 1 d . . .
N2 N 0.21300(17) 0.82151(15) 0.79334(17) 0.0348(12) Uani 1 1 d . . .
N3 N 0.25733(16) 0.95286(17) 0.74264(17) 0.0368(12) Uani 1 1 d . . .
N4 N 0.29114(18) 0.89639(16) 0.72277(18) 0.0387(13) Uani 1 1 d . . .
O1 O 0.2454(5) 0.8084(4) 0.9728(4) 0.052(3) Uani 0.40 1 d P . .
H1C H 0.2623 0.8287 0.9819 0.2(3) Uiso 0.40 1 d PR . .
H1D H 0.2230 0.8069 0.9895 0.09(9) Uiso 0.40 1 d PR . .
O2 O 0.2580(4) 0.8791(4) 0.9574(4) 0.047(3) Uani 0.40 1 d P . .
H2C H 0.2689 0.8573 0.9437 0.057 Uiso 0.40 1 d PR . .
H2D H 0.2339 0.8918 0.9509 0.071 Uiso 0.40 1 d PR . .
O3 O 0.2695(4) 0.7717(4) 0.9116(4) 0.048(3) Uani 0.40 1 d P . .
H3E H 0.2668 0.7973 0.9224 0.057 Uiso 0.40 1 d PR . .
H3D H 0.2443 0.7597 0.9097 0.072 Uiso 0.40 1 d PR . .
O4 O 0.4205(4) 0.9429(4) 0.7803(4) 0.048(3) Uani 0.40 1 d P . .
H4A H 0.4184 0.9487 0.7531 0.058 Uiso 0.40 1 d PR . .
H4C H 0.4389 0.9544 0.7979 0.072 Uiso 0.40 1 d PR . .
O5 O 0.2716(4) 0.9547(5) 0.6121(4) 0.052(3) Uani 0.40 1 d P . .
H5A H 0.2810 0.9723 0.5925 0.078 Uiso 0.40 1 d PR . .
H5C H 0.2472 0.9640 0.6221 0.078 Uiso 0.40 1 d PR . .
O6 O 0.3074(4) 0.9207(5) 0.5656(4) 0.055(3) Uani 0.40 1 d P . .
H6B H 0.3124 0.8981 0.5500 0.082 Uiso 0.40 1 d PR . .
H6C H 0.2916 0.9387 0.5512 0.082 Uiso 0.40 1 d PR . .
O7 O 0.1074(5) 0.7408(6) 0.8196(5) 0.049(4) Uani 0.30 1 d P . .
H7C H 0.0874 0.7589 0.8270 0.074 Uiso 0.30 1 d PR . .
H7D H 0.0978 0.7242 0.7992 0.074 Uiso 0.30 1 d PR . .
O8 O 0.3502(4) 0.9595(5) 0.8533(6) 0.048(4) Uani 0.30 1 d P . .
H8E H 0.3296 0.9408 0.8505 0.057 Uiso 0.30 1 d PR . .
H8C H 0.3749 0.9466 0.8505 0.071 Uiso 0.30 1 d PR . .
O9 O 0.37700(17) 0.87700(17) 0.62300(17) 0.0500(19) Uani 1 3 d S . .
H9D H 0.3776 0.8867 0.6485 0.060 Uiso 0.3334 1 d PR . .
H9A H 0.3988 0.8901 0.6109 0.075 Uiso 0.3334 1 d PR . .
S1 S 0.08303(5) 0.94051(5) 0.74841(5) 0.0327(3) Uani 1 1 d . . .
W1 W 0.1250 1.0000 0.7500 0.02514(10) Uani 1 4 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0413(3) 0.0342(3) 0.0312(3) 0.0043(3) -0.0037(2) 0.0038(2)
C1 0.037(4) 0.033(3) 0.053(4) -0.006(3) -0.017(3) 0.004(3)
C2 0.038(4) 0.046(4) 0.050(4) 0.010(3) 0.005(3) 0.020(3)
C3 0.041(4) 0.049(4) 0.041(4) 0.003(3) -0.004(3) 0.023(3)
C4 0.041(4) 0.043(4) 0.035(3) 0.008(3) 0.005(3) 0.003(3)
C5 0.032(3) 0.041(4) 0.046(4) -0.002(3) 0.006(3) -0.002(3)
C6 0.041(3) 0.031(3) 0.040(3) 0.015(3) 0.008(3) 0.006(3)
C7 0.024(3) 0.047(4) 0.056(4) 0.002(3) 0.010(3) 0.005(3)
C8 0.036(3) 0.056(4) 0.030(3) 0.000(3) 0.015(3) 0.011(3)
C9 0.036(3) 0.045(4) 0.035(3) 0.007(3) 0.006(3) 0.009(3)
C10 0.040(4) 0.048(4) 0.048(4) -0.014(3) 0.011(3) -0.004(3)
Cu1 0.0398(4) 0.0332(4) 0.0309(4) 0.0035(3) -0.0055(3) 0.0050(3)
Cu2 0.0336(5) 0.0417(6) 0.0385(6) -0.0019(5) 0.000 0.000
N1 0.040(3) 0.046(3) 0.046(3) -0.004(3) -0.004(2) 0.010(2)
N2 0.039(3) 0.019(2) 0.046(3) 0.009(2) -0.014(2) 0.000(2)
N3 0.031(3) 0.048(3) 0.032(3) 0.004(2) 0.013(2) 0.004(2)
N4 0.048(3) 0.027(3) 0.040(3) 0.020(2) -0.003(2) 0.008(2)
O1 0.048(7) 0.042(7) 0.064(8) -0.015(6) -0.004(7) 0.005(6)
O2 0.042(7) 0.047(7) 0.052(7) -0.010(6) 0.006(5) 0.014(5)
O3 0.053(7) 0.042(7) 0.048(7) -0.029(6) 0.009(6) -0.011(5)
O4 0.070(8) 0.038(6) 0.036(6) 0.020(5) -0.013(6) -0.023(6)
O5 0.035(6) 0.090(10) 0.031(6) 0.022(6) -0.005(5) -0.008(6)
O6 0.038(7) 0.073(9) 0.054(7) 0.016(7) -0.008(6) 0.007(6)
O7 0.036(8) 0.063(11) 0.048(9) 0.021(8) 0.033(7) 0.001(7)
O8 0.017(7) 0.042(8) 0.083(12) 0.015(8) 0.024(7) -0.001(6)
O9 0.0500(19) 0.0500(19) 0.0500(19) -0.007(2) -0.007(2) 0.007(2)
S1 0.0349(7) 0.0297(7) 0.0335(7) 0.0031(6) -0.0078(7) -0.0040(6)
W1 0.0254(2) 0.02503(14) 0.02503(14) 0.000 0.000 0.000

_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 Cu1 2.4443(10) . ?
C1 N2 1.258(8) . ?
C1 N1 1.322(9) . ?
C1 H1A 0.9300 . ?
C2 C3 1.310(9) . ?
C2 N1 1.378(9) . ?
C2 H2 0.9300 . ?
C3 N2 1.432(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.388(9) . ?
C4 C5 1.395(9) 11_466 ?
C4 N2 1.406(8) . ?
C5 C4 1.395(9) 8_656 ?
C5 H5 0.9300 . ?
C6 N4 1.273(8) . ?
C6 N3 1.319(8) . ?
C6 H6A 0.9300 . ?
C7 N3 1.315(9) . ?
C7 C8 1.346(9) . ?
C7 H7A 0.9300 . ?
C8 N4 1.357(9) . ?
C8 H8A 0.9300 . ?
C9 C10 1.391(10) . ?
C9 C10 1.414(9) 11_466 ?
C9 N4 1.419(8) . ?
C10 C9 1.414(9) 8_656 ?
C10 H10 0.9300 . ?
Cu1 N1 2.039(6) . ?
Cu1 S1 2.3237(16) . ?
Cu1 S1 2.3389(18) 42_446 ?
Cu1 W1 2.7441(7) . ?
Cu2 N3 1.988(5) 28_466 ?
Cu2 N3 1.988(5) . ?
Cu2 S1 2.2794(16) 19_564 ?
Cu2 S1 2.2794(16) 42_446 ?
Cu2 W1 2.6627(10) . ?
O1 O1 1.67(3) 27_546 ?
O1 H1C 0.8502 . ?
O1 H1D 0.8498 . ?
O2 H2C 0.8498 . ?
O2 H2D 0.8500 . ?
O3 H3E 0.8500 . ?
O3 H3D 0.8499 . ?
O4 H4A 0.8500 . ?
O4 H4C 0.8499 . ?
O5 H5A 0.8502 . ?
O5 H5C 0.8498 . ?
O6 H6B 0.8501 . ?
O6 H6C 0.8500 . ?
O7 H7C 0.8500 . ?
O7 H7D 0.8502 . ?
O8 H8E 0.8500 . ?
O8 H8C 0.8499 . ?
O9 H9D 0.8282 . ?
O9 H9A 0.8557 . ?
S1 W1 2.2132(14) . ?
S1 Cu2 2.2794(16) 42_446 ?
S1 Cu1 2.3389(18) 19_564 ?
W1 S1 2.2132(14) 42_446 ?
W1 S1 2.2132(14) 28_466 ?
W1 S1 2.2132(14) 19_564 ?
W1 Cu2 2.6627(10) 42_446 ?
W1 Cu1 2.7441(7) 19_564 ?
W1 Cu1 2.7441(7) 28_466 ?
W1 Cu1 2.7441(7) 42_446 ?

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 116.7(7) . . ?
N2 C1 H1A 121.6 . . ?
N1 C1 H1A 121.6 . . ?
C3 C2 N1 113.3(7) . . ?
C3 C2 H2 123.4 . . ?
N1 C2 H2 123.4 . . ?
C2 C3 N2 103.4(6) . . ?
C2 C3 H3A 128.3 . . ?
N2 C3 H3A 128.3 . . ?
C5 C4 C5 121.5(7) . 11_466 ?
C5 C4 N2 116.1(6) . . ?
C5 C4 N2 121.5(6) 11_466 . ?
C4 C5 C4 118.4(7) . 8_656 ?
C4 C5 H5 120.8 . . ?
C4 C5 H5 120.8 8_656 . ?
N4 C6 N3 107.4(6) . . ?
N4 C6 H6A 126.3 . . ?
N3 C6 H6A 126.3 . . ?
N3 C7 C8 105.5(7) . . ?
N3 C7 H7A 127.2 . . ?
C8 C7 H7A 127.2 . . ?
C7 C8 N4 106.5(6) . . ?
C7 C8 H8A 126.8 . . ?
N4 C8 H8A 126.8 . . ?
C10 C9 C10 117.9(7) . 11_466 ?
C10 C9 N4 113.7(6) . . ?
C10 C9 N4 127.4(6) 11_466 . ?
C9 C10 C9 118.6(7) . 8_656 ?
C9 C10 H10 120.7 . . ?
C9 C10 H10 120.7 8_656 . ?
N1 Cu1 S1 121.71(16) . . ?
N1 Cu1 S1 110.74(18) . 42_446 ?
S1 Cu1 S1 101.57(7) . 42_446 ?
N1 Cu1 Br1 99.16(17) . . ?
S1 Cu1 Br1 112.69(5) . . ?
S1 Cu1 Br1 111.21(5) 42_446 . ?
N1 Cu1 W1 129.87(17) . . ?
S1 Cu1 W1 50.97(4) . . ?
S1 Cu1 W1 50.86(4) 42_446 . ?
Br1 Cu1 W1 130.50(3) . . ?
N3 Cu2 N3 93.7(3) 28_466 . ?
N3 Cu2 S1 119.35(14) 28_466 19_564 ?
N3 Cu2 S1 110.01(16) . 19_564 ?
N3 Cu2 S1 110.01(16) 28_466 42_446 ?
N3 Cu2 S1 119.35(14) . 42_446 ?
S1 Cu2 S1 105.03(8) 19_564 42_446 ?
N3 Cu2 W1 133.15(15) 28_466 . ?
N3 Cu2 W1 133.15(16) . . ?
S1 Cu2 W1 52.51(4) 19_564 . ?
S1 Cu2 W1 52.51(4) 42_446 . ?
C1 N1 C2 100.3(6) . . ?
C1 N1 Cu1 132.4(5) . . ?
C2 N1 Cu1 126.6(5) . . ?
C1 N2 C4 131.6(6) . . ?
C1 N2 C3 105.5(5) . . ?
C4 N2 C3 122.9(5) . . ?
C7 N3 C6 110.3(6) . . ?
C7 N3 Cu2 120.8(5) . . ?
C6 N3 Cu2 128.4(5) . . ?
C6 N4 C8 109.3(6) . . ?
C6 N4 C9 131.3(6) . . ?
C8 N4 C9 119.3(5) . . ?
O1 O1 H1C 65.2 27_546 . ?
O1 O1 H1D 63.1 27_546 . ?
H1C O1 H1D 109.5 . . ?
H2C O2 H2D 125.3 . . ?
H3E O3 H3D 109.5 . . ?
H4A O4 H4C 125.3 . . ?
H5A O5 H5C 109.5 . . ?
H6B O6 H6C 109.5 . . ?
H7C O7 H7D 109.5 . . ?
H8E O8 H8C 109.5 . . ?
H9D O9 H9A 102.6 . . ?
W1 S1 Cu2 72.68(5) . 42_446 ?
W1 S1 Cu1 74.39(5) . . ?
Cu2 S1 Cu1 117.39(7) 42_446 . ?
W1 S1 Cu1 74.09(5) . 19_564 ?
Cu2 S1 Cu1 106.93(6) 42_446 19_564 ?
Cu1 S1 Cu1 112.96(6) . 19_564 ?
S1 W1 S1 109.40(4) . 42_446 ?
S1 W1 S1 109.62(8) . 28_466 ?
S1 W1 S1 109.40(4) 42_446 28_466 ?
S1 W1 S1 109.40(4) . 19_564 ?
S1 W1 S1 109.62(8) 42_446 19_564 ?
S1 W1 S1 109.40(4) 28_466 19_564 ?
S1 W1 Cu2 54.81(4) . 42_446 ?
S1 W1 Cu2 125.19(4) 42_446 42_446 ?
S1 W1 Cu2 54.81(4) 28_466 42_446 ?
S1 W1 Cu2 125.19(4) 19_564 42_446 ?
S1 W1 Cu2 125.19(4) . . ?
S1 W1 Cu2 54.81(4) 42_446 . ?
S1 W1 Cu2 125.19(4) 28_466 . ?
S1 W1 Cu2 54.81(4) 19_564 . ?
Cu2 W1 Cu2 180.0 42_446 . ?
S1 W1 Cu1 55.05(4) . 19_564 ?
S1 W1 Cu1 130.21(4) 42_446 19_564 ?
S1 W1 Cu1 120.39(5) 28_466 19_564 ?
S1 W1 Cu1 54.64(4) 19_564 19_564 ?
Cu2 W1 Cu1 86.670(18) 42_446 19_564 ?
Cu2 W1 Cu1 93.330(17) . 19_564 ?
S1 W1 Cu1 130.21(4) . 28_466 ?
S1 W1 Cu1 120.39(5) 42_446 28_466 ?
S1 W1 Cu1 54.64(4) 28_466 28_466 ?
S1 W1 Cu1 55.05(4) 19_564 28_466 ?
Cu2 W1 Cu1 93.330(17) 42_446 28_466 ?
Cu2 W1 Cu1 86.670(18) . 28_466 ?
Cu1 W1 Cu1 90.193(2) 19_564 28_466 ?
S1 W1 Cu1 120.39(5) . 42_446 ?
S1 W1 Cu1 54.64(4) 42_446 42_446 ?
S1 W1 Cu1 55.05(4) 28_466 42_446 ?
S1 W1 Cu1 130.21(4) 19_564 42_446 ?
Cu2 W1 Cu1 86.670(17) 42_446 42_446 ?
Cu2 W1 Cu1 93.330(18) . 42_446 ?
Cu1 W1 Cu1 173.34(4) 19_564 42_446 ?
Cu1 W1 Cu1 90.193(2) 28_466 42_446 ?
S1 W1 Cu1 54.64(4) . . ?
S1 W1 Cu1 55.05(4) 42_446 . ?
S1 W1 Cu1 130.21(4) 28_466 . ?
S1 W1 Cu1 120.39(5) 19_564 . ?
Cu2 W1 Cu1 93.330(18) 42_446 . ?
Cu2 W1 Cu1 86.670(17) . . ?
Cu1 W1 Cu1 90.193(2) 19_564 . ?
Cu1 W1 Cu1 173.34(4) 28_466 . ?
Cu1 W1 Cu1 90.193(2) 42_446 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 -8.3(8) . . . . ?
C5 C4 C5 C4 -4.0(13) 11_466 . . 8_656 ?
N2 C4 C5 C4 -173.7(4) . . . 8_656 ?
N3 C7 C8 N4 -7.2(7) . . . . ?
C10 C9 C10 C9 -26.1(13) 11_466 . . 8_656 ?
N4 C9 C10 C9 164.5(5) . . . 8_656 ?
N2 C1 N1 C2 -7.3(8) . . . . ?
N2 C1 N1 Cu1 -178.1(5) . . . . ?
C3 C2 N1 C1 9.5(8) . . . . ?
C3 C2 N1 Cu1 -178.9(5) . . . . ?
S1 Cu1 N1 C1 6.5(7) . . . . ?
S1 Cu1 N1 C1 -112.6(6) 42_446 . . . ?
Br1 Cu1 N1 C1 130.5(6) . . . . ?
W1 Cu1 N1 C1 -56.8(7) . . . . ?
S1 Cu1 N1 C2 -162.2(5) . . . . ?
S1 Cu1 N1 C2 78.7(6) 42_446 . . . ?
Br1 Cu1 N1 C2 -38.2(6) . . . . ?
W1 Cu1 N1 C2 134.5(5) . . . . ?
N1 C1 N2 C4 -175.3(6) . . . . ?
N1 C1 N2 C3 2.7(8) . . . . ?
C5 C4 N2 C1 -24.8(10) . . . . ?
C5 C4 N2 C1 165.5(6) 11_466 . . . ?
C5 C4 N2 C3 157.6(6) . . . . ?
C5 C4 N2 C3 -12.2(10) 11_466 . . . ?
C2 C3 N2 C1 3.5(7) . . . . ?
C2 C3 N2 C4 -178.4(6) . . . . ?
C8 C7 N3 C6 10.0(7) . . . . ?
C8 C7 N3 Cu2 -177.3(4) . . . . ?
N4 C6 N3 C7 -8.9(7) . . . . ?
N4 C6 N3 Cu2 179.0(4) . . . . ?
N3 Cu2 N3 C7 41.6(4) 28_466 . . . ?
S1 Cu2 N3 C7 164.7(4) 19_564 . . . ?
S1 Cu2 N3 C7 -73.9(5) 42_446 . . . ?
W1 Cu2 N3 C7 -138.4(4) . . . . ?
N3 Cu2 N3 C6 -147.1(6) 28_466 . . . ?
S1 Cu2 N3 C6 -24.0(5) 19_564 . . . ?
S1 Cu2 N3 C6 97.5(5) 42_446 . . . ?
W1 Cu2 N3 C6 32.9(6) . . . . ?
N3 C6 N4 C8 4.1(7) . . . . ?
N3 C6 N4 C9 179.2(6) . . . . ?
C7 C8 N4 C6 2.0(7) . . . . ?
C7 C8 N4 C9 -173.8(5) . . . . ?
C10 C9 N4 C6 10.4(10) . . . . ?
C10 C9 N4 C6 -157.7(7) 11_466 . . . ?
C10 C9 N4 C8 -174.9(6) . . . . ?
C10 C9 N4 C8 17.0(10) 11_466 . . . ?
N1 Cu1 S1 W1 -118.0(2) . . . . ?
S1 Cu1 S1 W1 5.49(4) 42_446 . . . ?
Br1 Cu1 S1 W1 124.56(4) . . . . ?
N1 Cu1 S1 Cu2 -178.4(2) . . . 42_446 ?
S1 Cu1 S1 Cu2 -54.98(8) 42_446 . . 42_446 ?
Br1 Cu1 S1 Cu2 64.09(8) . . . 42_446 ?
W1 Cu1 S1 Cu2 -60.47(6) . . . 42_446 ?
N1 Cu1 S1 Cu1 -53.3(2) . . . 19_564 ?
S1 Cu1 S1 Cu1 70.17(5) 42_446 . . 19_564 ?
Br1 Cu1 S1 Cu1 -170.76(5) . . . 19_564 ?
W1 Cu1 S1 Cu1 64.69(5) . . . 19_564 ?
Cu2 S1 W1 S1 119.96(2) 42_446 . . 42_446 ?
Cu1 S1 W1 S1 -6.02(5) . . . 42_446 ?
Cu1 S1 W1 S1 -126.08(6) 19_564 . . 42_446 ?
Cu2 S1 W1 S1 0.000(2) 42_446 . . 28_466 ?
Cu1 S1 W1 S1 -125.98(6) . . . 28_466 ?
Cu1 S1 W1 S1 113.96(5) 19_564 . . 28_466 ?
Cu2 S1 W1 S1 -119.96(2) 42_446 . . 19_564 ?
Cu1 S1 W1 S1 114.07(7) . . . 19_564 ?
Cu1 S1 W1 S1 -5.99(5) 19_564 . . 19_564 ?
Cu1 S1 W1 Cu2 -125.98(6) . . . 42_446 ?
Cu1 S1 W1 Cu2 113.96(5) 19_564 . . 42_446 ?
Cu2 S1 W1 Cu2 180.0 42_446 . . . ?
Cu1 S1 W1 Cu2 54.02(6) . . . . ?
Cu1 S1 W1 Cu2 -66.04(5) 19_564 . . . ?
Cu2 S1 W1 Cu1 -113.96(5) 42_446 . . 19_564 ?
Cu1 S1 W1 Cu1 120.06(5) . . . 19_564 ?
Cu2 S1 W1 Cu1 -59.79(6) 42_446 . . 28_466 ?
Cu1 S1 W1 Cu1 174.23(3) . . . 28_466 ?
Cu1 S1 W1 Cu1 54.17(6) 19_564 . . 28_466 ?
Cu2 S1 W1 Cu1 60.27(5) 42_446 . . 42_446 ?
Cu1 S1 W1 Cu1 -65.71(5) . . . 42_446 ?
Cu1 S1 W1 Cu1 174.23(3) 19_564 . . 42_446 ?
Cu2 S1 W1 Cu1 125.98(6) 42_446 . . . ?
Cu1 S1 W1 Cu1 -120.06(5) 19_564 . . . ?
N3 Cu2 W1 S1 -172.7(2) 28_466 . . . ?
N3 Cu2 W1 S1 7.3(2) . . . . ?
S1 Cu2 W1 S1 90.00(7) 19_564 . . . ?
S1 Cu2 W1 S1 -90.00(7) 42_446 . . . ?
N3 Cu2 W1 S1 -82.7(2) 28_466 . . 42_446 ?
N3 Cu2 W1 S1 97.3(2) . . . 42_446 ?
S1 Cu2 W1 S1 180.000(1) 19_564 . . 42_446 ?
N3 Cu2 W1 S1 7.3(2) 28_466 . . 28_466 ?
N3 Cu2 W1 S1 -172.7(2) . . . 28_466 ?
S1 Cu2 W1 S1 -90.00(7) 19_564 . . 28_466 ?
S1 Cu2 W1 S1 90.00(7) 42_446 . . 28_466 ?
N3 Cu2 W1 S1 97.3(2) 28_466 . . 19_564 ?
N3 Cu2 W1 S1 -82.7(2) . . . 19_564 ?
S1 Cu2 W1 S1 180.0 42_446 . . 19_564 ?
N3 Cu2 W1 Cu1 138.7(2) 28_466 . . 19_564 ?
N3 Cu2 W1 Cu1 -41.3(2) . . . 19_564 ?
S1 Cu2 W1 Cu1 41.38(5) 19_564 . . 19_564 ?
S1 Cu2 W1 Cu1 -138.62(5) 42_446 . . 19_564 ?
N3 Cu2 W1 Cu1 48.7(2) 28_466 . . 28_466 ?
N3 Cu2 W1 Cu1 -131.3(2) . . . 28_466 ?
S1 Cu2 W1 Cu1 -48.62(5) 19_564 . . 28_466 ?
S1 Cu2 W1 Cu1 131.38(5) 42_446 . . 28_466 ?
N3 Cu2 W1 Cu1 -41.3(2) 28_466 . . 42_446 ?
N3 Cu2 W1 Cu1 138.7(2) . . . 42_446 ?
S1 Cu2 W1 Cu1 -138.62(5) 19_564 . . 42_446 ?
S1 Cu2 W1 Cu1 41.38(5) 42_446 . . 42_446 ?
N3 Cu2 W1 Cu1 -131.3(2) 28_466 . . . ?
N3 Cu2 W1 Cu1 48.7(2) . . . . ?
S1 Cu2 W1 Cu1 131.38(5) 19_564 . . . ?
S1 Cu2 W1 Cu1 -48.62(5) 42_446 . . . ?
N1 Cu1 W1 S1 101.8(2) . . . . ?
S1 Cu1 W1 S1 -173.06(6) 42_446 . . . ?
Br1 Cu1 W1 S1 -87.75(7) . . . . ?
N1 Cu1 W1 S1 -85.1(2) . . . 42_446 ?
S1 Cu1 W1 S1 173.06(6) . . . 42_446 ?
Br1 Cu1 W1 S1 85.32(6) . . . 42_446 ?
N1 Cu1 W1 S1 -171.7(2) . . . 28_466 ?
S1 Cu1 W1 S1 86.52(10) . . . 28_466 ?
S1 Cu1 W1 S1 -86.55(9) 42_446 . . 28_466 ?
Br1 Cu1 W1 S1 -1.23(8) . . . 28_466 ?
N1 Cu1 W1 S1 8.6(2) . . . 19_564 ?
S1 Cu1 W1 S1 -93.21(8) . . . 19_564 ?
S1 Cu1 W1 S1 93.73(9) 42_446 . . 19_564 ?
Br1 Cu1 W1 S1 179.04(6) . . . 19_564 ?
N1 Cu1 W1 Cu2 143.3(2) . . . 42_446 ?
S1 Cu1 W1 Cu2 41.49(5) . . . 42_446 ?
S1 Cu1 W1 Cu2 -131.58(5) 42_446 . . 42_446 ?
Br1 Cu1 W1 Cu2 -46.26(4) . . . 42_446 ?
N1 Cu1 W1 Cu2 -36.7(2) . . . . ?
S1 Cu1 W1 Cu2 -138.51(5) . . . . ?
S1 Cu1 W1 Cu2 48.42(5) 42_446 . . . ?
Br1 Cu1 W1 Cu2 133.74(4) . . . . ?
N1 Cu1 W1 Cu1 56.6(2) . . . 19_564 ?
S1 Cu1 W1 Cu1 -45.19(5) . . . 19_564 ?
S1 Cu1 W1 Cu1 141.75(5) 42_446 . . 19_564 ?
Br1 Cu1 W1 Cu1 -132.94(6) . . . 19_564 ?
N1 Cu1 W1 Cu1 -130.0(2) . . . 42_446 ?
S1 Cu1 W1 Cu1 128.16(6) . . . 42_446 ?
S1 Cu1 W1 Cu1 -44.90(5) 42_446 . . 42_446 ?
Br1 Cu1 W1 Cu1 40.42(3) . . . 42_446 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.96
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.086