# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Jian-Ping Lang'
_publ_contact_author_email       jplang@suda.edu.cn
loop_
_publ_author_name
'Xue Lu'
'Xi Chen'
'Zhi-Gang Ren'
'Jian-Ping Lang'
'Dong Liu'
'Zhenrong Sun'

#==========================================================================
data_1
_database_code_depnum_ccdc_archive 'CCDC 807853'
#TrackingRef '- JPLangCIF.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H88 B2 Br2 Cl2 Cu6 F12 N18 P2 S6 W2'
_chemical_formula_weight         2629.22

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.535(3)
_cell_length_b                   14.458(3)
_cell_length_c                   15.377(3)
_cell_angle_alpha                103.90(3)
_cell_angle_beta                 113.86(3)
_cell_angle_gamma                103.33(3)
_cell_volume                     2299.2(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    10845
_cell_measurement_theta_min      3.0004
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Black
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1286
_exptl_absorpt_coefficient_mu    5.022
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2801
_exptl_absorpt_correction_T_max  0.3913
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication.'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(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  'Rigaku Mercury'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            21828
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.48
_reflns_number_total             10312
_reflns_number_gt                8022
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0914P)^2^+3.3742P] 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_number_reflns         10312
_refine_ls_number_parameters     537
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1862
_refine_ls_wR_factor_gt          0.1767
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.88497(3) 0.58908(2) 0.71495(3) 0.02579(13) Uani 1 1 d . . .
Br1 Br 1.09355(9) 0.89034(7) 0.94613(8) 0.0431(2) Uani 1 1 d . . .
S1 S 0.76599(19) 0.66130(16) 0.76773(18) 0.0302(5) Uani 1 1 d . . .
S2 S 1.0427(2) 0.59661(17) 0.86414(17) 0.0305(5) Uani 1 1 d . . .
S3 S 0.9819(2) 0.70705(17) 0.66839(17) 0.0310(5) Uani 1 1 d . . .
Cu1 Cu 1.11720(9) 0.73390(9) 0.83105(9) 0.0344(3) Uani 1 1 d . . .
Cu2 Cu 0.94778(10) 0.69915(9) 0.90912(9) 0.0337(3) Uani 1 1 d . . .
Cu3 Cu 0.89728(10) 0.78440(8) 0.75243(9) 0.0350(3) Uani 1 1 d . . .
C1 C 0.6597(10) 0.6758(7) 0.5262(8) 0.045(2) Uani 1 1 d . . .
H1A H 0.7444 0.7222 0.5516 0.068 Uiso 1 1 calc R . .
H1B H 0.6375 0.6887 0.5803 0.068 Uiso 1 1 calc R . .
H1C H 0.6018 0.6867 0.4684 0.068 Uiso 1 1 calc R . .
C2 C 0.6528(7) 0.5676(7) 0.4930(7) 0.0307(18) Uani 1 1 d . . .
C3 C 0.5704(8) 0.4954(8) 0.3947(7) 0.039(2) Uani 1 1 d . . .
H3 H 0.5125 0.5056 0.3394 0.047 Uiso 1 1 calc R . .
C4 C 0.5909(8) 0.4045(7) 0.3947(7) 0.0334(19) Uani 1 1 d . . .
C5 C 0.5308(9) 0.3030(8) 0.3087(7) 0.042(2) Uani 1 1 d . . .
H5A H 0.5933 0.2874 0.2924 0.063 Uiso 1 1 calc R . .
H5B H 0.4649 0.3052 0.2489 0.063 Uiso 1 1 calc R . .
H5C H 0.4952 0.2505 0.3288 0.063 Uiso 1 1 calc R . .
C6 C 1.1780(9) 0.5756(8) 0.6945(10) 0.052(3) Uani 1 1 d . . .
H6A H 1.1650 0.6262 0.6640 0.079 Uiso 1 1 calc R . .
H6B H 1.2458 0.5573 0.6899 0.079 Uiso 1 1 calc R . .
H6C H 1.1996 0.6039 0.7660 0.079 Uiso 1 1 calc R . .
C7 C 1.0614(8) 0.4829(7) 0.6390(7) 0.036(2) Uani 1 1 d . . .
C8 C 1.0525(9) 0.3882(7) 0.5855(8) 0.038(2) Uani 1 1 d . . .
H8 H 1.1180 0.3711 0.5797 0.045 Uiso 1 1 calc R . .
C9 C 0.9295(9) 0.3227(7) 0.5415(7) 0.035(2) Uani 1 1 d . . .
C10 C 0.8693(10) 0.2111(8) 0.4783(9) 0.049(3) Uani 1 1 d . . .
H10A H 0.8430 0.1742 0.5156 0.073 Uiso 1 1 calc R . .
H10B H 0.9289 0.1876 0.4636 0.073 Uiso 1 1 calc R . .
H10C H 0.7967 0.1988 0.4145 0.073 Uiso 1 1 calc R . .
C11 C 0.7741(11) 0.4824(8) 0.8841(8) 0.047(3) Uani 1 1 d . . .
H11A H 0.7367 0.4457 0.9161 0.071 Uiso 1 1 calc R . .
H11B H 0.7506 0.5417 0.8831 0.071 Uiso 1 1 calc R . .
H11C H 0.8648 0.5048 0.9227 0.071 Uiso 1 1 calc R . .
C12 C 0.7283(8) 0.4131(7) 0.7764(7) 0.034(2) Uani 1 1 d . . .
C13 C 0.6464(9) 0.3137(7) 0.7320(8) 0.038(2) Uani 1 1 d . . .
H13 H 0.6085 0.2780 0.7620 0.046 Uiso 1 1 calc R . .
C14 C 0.6305(8) 0.2758(7) 0.6332(8) 0.037(2) Uani 1 1 d . . .
C15 C 0.5515(9) 0.1715(8) 0.5510(8) 0.047(3) Uani 1 1 d . . .
H15A H 0.4933 0.1776 0.4897 0.071 Uiso 1 1 calc R . .
H15B H 0.5048 0.1300 0.5742 0.071 Uiso 1 1 calc R . .
H15C H 0.6050 0.1394 0.5357 0.071 Uiso 1 1 calc R . .
C16 C 1.3679(11) 0.7471(11) 1.0169(10) 0.070(4) Uani 1 1 d . . .
H16A H 1.3104 0.7676 1.0372 0.106 Uiso 1 1 calc R . .
H16B H 1.4456 0.7615 1.0776 0.106 Uiso 1 1 calc R . .
H16C H 1.3304 0.6743 0.9759 0.106 Uiso 1 1 calc R . .
C17 C 1.3944(9) 0.8050(8) 0.9560(8) 0.046(2) Uani 1 1 d . . .
C18 C 1.5173(10) 0.8582(8) 0.9809(10) 0.052(3) Uani 1 1 d . . .
H18 H 1.5847 0.8554 1.0358 0.063 Uiso 1 1 calc R . .
C19 C 1.5407(9) 0.9137(8) 0.9268(9) 0.051(3) Uani 1 1 d . . .
H19 H 1.6238 0.9469 0.9424 0.061 Uiso 1 1 calc R . .
C20 C 1.4423(9) 0.9217(8) 0.8484(9) 0.048(3) Uani 1 1 d . . .
H20 H 1.4564 0.9617 0.8113 0.058 Uiso 1 1 calc R . .
C21 C 1.3228(9) 0.8682(7) 0.8274(8) 0.040(2) Uani 1 1 d . . .
H21 H 1.2552 0.8729 0.7742 0.048 Uiso 1 1 calc R . .
C22 C 0.8306(10) 0.8329(9) 1.0127(9) 0.050(3) Uani 1 1 d . . .
H22A H 0.8856 0.8697 0.9925 0.075 Uiso 1 1 calc R . .
H22B H 0.8083 0.8807 1.0517 0.075 Uiso 1 1 calc R . .
H22C H 0.7551 0.7822 0.9520 0.075 Uiso 1 1 calc R . .
C23 C 0.8954(9) 0.7813(8) 1.0765(8) 0.041(2) Uani 1 1 d . . .
C24 C 0.8956(11) 0.7898(9) 1.1695(9) 0.053(3) Uani 1 1 d . . .
H24 H 0.8537 0.8283 1.1911 0.064 Uiso 1 1 calc R . .
C25 C 0.9572(13) 0.7420(10) 1.2291(9) 0.062(3) Uani 1 1 d . . .
H25 H 0.9555 0.7458 1.2904 0.074 Uiso 1 1 calc R . .
C26 C 1.0214(11) 0.6883(9) 1.1978(9) 0.053(3) Uani 1 1 d . . .
H26 H 1.0650 0.6557 1.2376 0.064 Uiso 1 1 calc R . .
C27 C 1.0201(10) 0.6836(8) 1.1073(8) 0.042(2) Uani 1 1 d . . .
H27 H 1.0651 0.6481 1.0866 0.050 Uiso 1 1 calc R . .
C28 C 0.9423(12) 0.9334(9) 0.6322(10) 0.060(3) Uani 1 1 d . . .
H28A H 0.9804 0.8878 0.6584 0.090 Uiso 1 1 calc R . .
H28B H 1.0075 0.9979 0.6522 0.090 Uiso 1 1 calc R . .
H28C H 0.8935 0.9021 0.5580 0.090 Uiso 1 1 calc R . .
C29 C 0.8577(9) 0.9525(8) 0.6759(9) 0.044(2) Uani 1 1 d . . .
C30 C 0.8039(12) 1.0243(9) 0.6624(10) 0.060(3) Uani 1 1 d . . .
H30 H 0.8125 1.0579 0.6191 0.072 Uiso 1 1 calc R . .
C31 C 0.7372(12) 1.0475(9) 0.7121(10) 0.060(3) Uani 1 1 d . . .
H31 H 0.7026 1.0981 0.7040 0.072 Uiso 1 1 calc R . .
C32 C 0.7222(12) 0.9964(10) 0.7729(10) 0.062(3) Uani 1 1 d . . .
H32 H 0.6769 1.0104 0.8071 0.075 Uiso 1 1 calc R . .
C33 C 0.7755(11) 0.9239(8) 0.7823(9) 0.052(3) Uani 1 1 d . . .
H33 H 0.7647 0.8881 0.8235 0.063 Uiso 1 1 calc R . .
N1 N 0.7242(7) 0.5250(6) 0.5537(6) 0.0319(16) Uani 1 1 d . . .
N2 N 0.6826(6) 0.4236(5) 0.4890(6) 0.0354(17) Uani 1 1 d . . .
N3 N 0.9482(6) 0.4778(5) 0.6317(6) 0.0309(16) Uani 1 1 d . . .
N4 N 0.8686(7) 0.3791(5) 0.5707(6) 0.0317(16) Uani 1 1 d . . .
N5 N 0.7663(7) 0.4379(5) 0.7100(6) 0.0319(16) Uani 1 1 d . . .
N6 N 0.7048(7) 0.3516(5) 0.6239(6) 0.0337(17) Uani 1 1 d . . .
N7 N 1.2958(7) 0.8096(6) 0.8777(6) 0.0359(17) Uani 1 1 d . . .
N8 N 0.9568(7) 0.7279(6) 1.0464(6) 0.0356(17) Uani 1 1 d . . .
N9 N 0.8424(7) 0.9010(6) 0.7361(6) 0.0372(18) Uani 1 1 d . . .
F1 F 0.2697(16) 0.0327(13) 0.5732(13) 0.082(2) Uani 0.530(11) 1 d P A 1
F2 F 0.2696(16) 0.0676(14) 0.7530(14) 0.082(2) Uani 0.530(11) 1 d P A 1
F3 F 0.3381(14) 0.1884(13) 0.7895(13) 0.082(2) Uani 0.530(11) 1 d P A 1
F4 F 0.3548(17) 0.2009(14) 0.6467(14) 0.082(2) Uani 0.530(11) 1 d P A 1
F1A F 0.2102(18) 0.0139(15) 0.5821(15) 0.082(2) Uani 0.47 1 d P A 2
F2A F 0.2529(18) 0.0153(16) 0.7059(16) 0.082(2) Uani 0.47 1 d P A 2
F3A F 0.3794(17) 0.2293(15) 0.7674(15) 0.082(2) Uani 0.47 1 d P A 2
F4A F 0.325(2) 0.1649(16) 0.6007(16) 0.082(2) Uani 0.47 1 d P A 2
F5 F 0.1712(7) 0.1339(8) 0.6426(7) 0.095(3) Uani 1 1 d . A .
F6 F 0.4340(8) 0.1029(7) 0.7220(8) 0.089(3) Uani 1 1 d . A .
P1 P 0.3012(3) 0.1163(3) 0.6797(3) 0.0541(7) Uani 1 1 d . . .
B1 B 0.7265(10) 0.3471(8) 0.5325(8) 0.032(2) Uani 1 1 d . . .
H1 H 0.6809 0.2770 0.4792 0.039 Uiso 1 1 calc R . .
C34 C 0.563(4) 0.531(4) 0.135(4) 0.142(3) Uiso 0.50 1 d P . .
H34A H 0.5861 0.5725 0.2052 0.171 Uiso 0.50 1 calc PR . .
H34B H 0.5121 0.5584 0.0888 0.171 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.4808(13) 0.4193(10) 0.1091(11) 0.142(3) Uiso 0.50 1 d P . .
Cl2 Cl 0.6984(13) 0.5434(10) 0.1263(11) 0.142(3) Uiso 0.50 1 d P . .

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
W1 0.02325(18) 0.0258(2) 0.0247(2) 0.00747(15) 0.01033(14) 0.00775(13)
Br1 0.0405(5) 0.0351(5) 0.0398(6) 0.0053(4) 0.0150(4) 0.0084(4)
S1 0.0278(10) 0.0306(11) 0.0323(12) 0.0104(10) 0.0147(9) 0.0121(9)
S2 0.0293(10) 0.0327(11) 0.0301(12) 0.0110(10) 0.0143(9) 0.0132(9)
S3 0.0293(10) 0.0335(11) 0.0290(11) 0.0111(10) 0.0152(9) 0.0082(9)
Cu1 0.0257(5) 0.0372(6) 0.0327(6) 0.0118(5) 0.0109(5) 0.0063(4)
Cu2 0.0343(6) 0.0404(6) 0.0282(6) 0.0118(5) 0.0151(5) 0.0181(5)
Cu3 0.0394(6) 0.0308(6) 0.0387(7) 0.0152(5) 0.0200(5) 0.0152(5)
C1 0.047(5) 0.037(5) 0.036(6) 0.011(5) 0.008(5) 0.013(4)
C2 0.021(4) 0.042(5) 0.024(4) 0.011(4) 0.007(3) 0.011(4)
C3 0.028(4) 0.050(6) 0.028(5) 0.014(5) 0.006(4) 0.013(4)
C4 0.023(4) 0.041(5) 0.026(5) 0.006(4) 0.009(4) 0.008(4)
C5 0.036(5) 0.044(6) 0.029(5) 0.000(4) 0.009(4) 0.014(4)
C6 0.035(5) 0.045(6) 0.069(8) 0.003(6) 0.033(5) 0.009(4)
C7 0.033(4) 0.038(5) 0.034(5) 0.006(4) 0.020(4) 0.011(4)
C8 0.035(5) 0.039(5) 0.037(5) 0.007(4) 0.020(4) 0.013(4)
C9 0.044(5) 0.038(5) 0.029(5) 0.015(4) 0.021(4) 0.018(4)
C10 0.055(6) 0.038(6) 0.042(6) 0.000(5) 0.026(5) 0.010(5)
C11 0.062(7) 0.044(6) 0.045(6) 0.018(5) 0.036(6) 0.014(5)
C12 0.032(4) 0.039(5) 0.032(5) 0.014(4) 0.016(4) 0.012(4)
C13 0.038(5) 0.032(5) 0.048(6) 0.018(5) 0.026(5) 0.004(4)
C14 0.033(4) 0.031(5) 0.044(6) 0.016(4) 0.015(4) 0.008(4)
C15 0.042(5) 0.038(6) 0.047(6) 0.017(5) 0.011(5) 0.010(4)
C16 0.039(6) 0.088(9) 0.055(8) 0.043(8) -0.001(5) 0.003(6)
C17 0.030(5) 0.051(6) 0.040(6) 0.009(5) 0.010(4) 0.007(4)
C18 0.037(5) 0.047(6) 0.057(7) 0.007(6) 0.018(5) 0.011(5)
C19 0.028(5) 0.048(6) 0.054(7) 0.000(5) 0.018(5) 0.002(4)
C20 0.037(5) 0.043(6) 0.058(7) 0.013(5) 0.023(5) 0.009(4)
C21 0.038(5) 0.040(5) 0.033(5) 0.009(4) 0.013(4) 0.010(4)
C22 0.056(6) 0.060(7) 0.046(7) 0.022(6) 0.025(5) 0.038(6)
C23 0.046(5) 0.045(6) 0.041(6) 0.019(5) 0.024(5) 0.022(5)
C24 0.070(7) 0.069(8) 0.045(7) 0.029(6) 0.037(6) 0.041(6)
C25 0.087(9) 0.072(8) 0.037(6) 0.022(6) 0.036(7) 0.034(7)
C26 0.069(7) 0.056(7) 0.037(6) 0.020(5) 0.020(6) 0.034(6)
C27 0.049(5) 0.049(6) 0.030(5) 0.014(5) 0.019(5) 0.025(5)
C28 0.069(8) 0.057(7) 0.071(9) 0.041(7) 0.039(7) 0.022(6)
C29 0.039(5) 0.044(6) 0.051(6) 0.026(5) 0.019(5) 0.016(4)
C30 0.078(8) 0.047(7) 0.064(8) 0.038(6) 0.031(7) 0.025(6)
C31 0.071(8) 0.061(7) 0.065(8) 0.036(7) 0.030(7) 0.046(7)
C32 0.077(8) 0.065(8) 0.052(8) 0.022(7) 0.029(7) 0.044(7)
C33 0.070(7) 0.050(6) 0.052(7) 0.027(6) 0.032(6) 0.034(6)
N1 0.032(4) 0.035(4) 0.028(4) 0.003(3) 0.020(3) 0.010(3)
N2 0.025(3) 0.027(4) 0.043(5) 0.005(4) 0.012(3) 0.006(3)
N3 0.029(3) 0.029(4) 0.035(4) 0.006(3) 0.019(3) 0.009(3)
N4 0.031(4) 0.029(4) 0.031(4) 0.007(3) 0.015(3) 0.010(3)
N5 0.033(4) 0.029(4) 0.033(4) 0.011(3) 0.016(3) 0.011(3)
N6 0.031(4) 0.028(4) 0.037(4) 0.008(3) 0.017(3) 0.006(3)
N7 0.027(3) 0.035(4) 0.039(5) 0.005(4) 0.016(3) 0.008(3)
N8 0.043(4) 0.036(4) 0.032(4) 0.011(4) 0.019(4) 0.022(4)
N9 0.039(4) 0.034(4) 0.034(4) 0.014(4) 0.013(4) 0.013(3)
F1 0.073(5) 0.087(5) 0.080(5) 0.035(4) 0.038(4) 0.017(4)
F2 0.073(5) 0.087(5) 0.080(5) 0.035(4) 0.038(4) 0.017(4)
F3 0.073(5) 0.087(5) 0.080(5) 0.035(4) 0.038(4) 0.017(4)
F4 0.073(5) 0.087(5) 0.080(5) 0.035(4) 0.038(4) 0.017(4)
F1A 0.073(5) 0.087(5) 0.080(5) 0.035(4) 0.038(4) 0.017(4)
F2A 0.073(5) 0.087(5) 0.080(5) 0.035(4) 0.038(4) 0.017(4)
F3A 0.073(5) 0.087(5) 0.080(5) 0.035(4) 0.038(4) 0.017(4)
F4A 0.073(5) 0.087(5) 0.080(5) 0.035(4) 0.038(4) 0.017(4)
F5 0.054(4) 0.175(9) 0.076(6) 0.068(6) 0.033(4) 0.049(5)
F6 0.070(5) 0.105(7) 0.130(8) 0.068(6) 0.060(5) 0.050(5)
P1 0.0447(15) 0.0621(19) 0.0486(18) 0.0188(16) 0.0241(14) 0.0076(14)
B1 0.043(5) 0.023(5) 0.023(5) 0.004(4) 0.015(4) 0.005(4)

_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
W1 N1 2.250(8) . ?
W1 S3 2.288(2) . ?
W1 S1 2.294(2) . ?
W1 N3 2.297(7) . ?
W1 S2 2.301(2) . ?
W1 N5 2.308(7) . ?
W1 Cu1 2.690(2) . ?
W1 Cu3 2.6974(13) . ?
W1 Cu2 2.7028(16) . ?
Br1 Cu1 2.6732(18) . ?
Br1 Cu2 2.7161(19) . ?
Br1 Cu3 2.723(2) . ?
S1 Cu2 2.251(3) . ?
S1 Cu3 2.257(2) . ?
S2 Cu2 2.254(2) . ?
S2 Cu1 2.255(2) . ?
S3 Cu3 2.238(2) . ?
S3 Cu1 2.254(3) . ?
Cu1 N7 1.980(7) . ?
Cu1 Cu2 2.8397(17) . ?
Cu1 Cu3 2.8726(17) . ?
Cu2 N8 2.001(8) . ?
Cu2 Cu3 2.8773(17) . ?
Cu3 N9 1.995(7) . ?
C1 C2 1.494(13) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 N1 1.382(11) . ?
C2 C3 1.386(13) . ?
C3 C4 1.396(13) . ?
C3 H3 0.9400 . ?
C4 N2 1.347(11) . ?
C4 C5 1.490(13) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.483(13) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 N3 1.359(11) . ?
C7 C8 1.371(13) . ?
C8 C9 1.382(13) . ?
C8 H8 0.9400 . ?
C9 N4 1.356(11) . ?
C9 C10 1.486(13) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.497(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 C13 1.367(13) . ?
C12 N5 1.374(11) . ?
C13 C14 1.398(14) . ?
C13 H13 0.9400 . ?
C14 N6 1.342(11) . ?
C14 C15 1.494(14) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 C17 1.479(15) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 N7 1.362(13) . ?
C17 C18 1.396(14) . ?
C18 C19 1.354(16) . ?
C18 H18 0.9400 . ?
C19 C20 1.384(15) . ?
C19 H19 0.9400 . ?
C20 C21 1.379(13) . ?
C20 H20 0.9400 . ?
C21 N7 1.351(12) . ?
C21 H21 0.9400 . ?
C22 C23 1.471(14) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 N8 1.339(12) . ?
C23 C24 1.405(14) . ?
C24 C25 1.376(16) . ?
C24 H24 0.9400 . ?
C25 C26 1.380(16) . ?
C25 H25 0.9400 . ?
C26 C27 1.369(14) . ?
C26 H26 0.9400 . ?
C27 N8 1.357(12) . ?
C27 H27 0.9400 . ?
C28 C29 1.509(16) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 N9 1.362(12) . ?
C29 C30 1.373(14) . ?
C30 C31 1.385(17) . ?
C30 H30 0.9400 . ?
C31 C32 1.367(17) . ?
C31 H31 0.9400 . ?
C32 C33 1.372(14) . ?
C32 H32 0.9400 . ?
C33 N9 1.347(14) . ?
C33 H33 0.9400 . ?
N1 N2 1.392(10) . ?
N2 B1 1.520(12) . ?
N3 N4 1.362(10) . ?
N4 B1 1.540(12) . ?
N5 N6 1.357(11) . ?
N6 B1 1.527(13) . ?
F1 P1 1.614(19) . ?
F2 P1 1.594(17) . ?
F2 F3 1.60(2) . ?
F3 P1 1.566(18) . ?
F4 P1 1.548(19) . ?
F1A P1 1.59(2) . ?
F1A F2A 1.75(3) . ?
F2A P1 1.654(19) . ?
F3A P1 1.61(2) . ?
F4A P1 1.63(2) . ?
F5 P1 1.598(8) . ?
F6 P1 1.602(8) . ?
B1 H1 0.9900 . ?
C34 Cl1 1.55(4) . ?
C34 Cl2 1.73(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 W1 S3 86.8(2) . . ?
N1 W1 S1 88.22(19) . . ?
S3 W1 S1 104.37(8) . . ?
N1 W1 N3 78.9(3) . . ?
S3 W1 N3 85.82(19) . . ?
S1 W1 N3 163.15(19) . . ?
N1 W1 S2 160.2(2) . . ?
S3 W1 S2 104.74(9) . . ?
S1 W1 S2 103.96(8) . . ?
N3 W1 S2 85.9(2) . . ?
N1 W1 N5 78.8(3) . . ?
S3 W1 N5 162.1(2) . . ?
S1 W1 N5 86.00(19) . . ?
N3 W1 N5 81.0(3) . . ?
S2 W1 N5 86.4(2) . . ?
N1 W1 Cu1 139.77(19) . . ?
S3 W1 Cu1 53.12(7) . . ?
S1 W1 Cu1 103.32(7) . . ?
N3 W1 Cu1 93.52(18) . . ?
S2 W1 Cu1 53.03(7) . . ?
N5 W1 Cu1 139.46(19) . . ?
N1 W1 Cu3 95.5(2) . . ?
S3 W1 Cu3 52.57(6) . . ?
S1 W1 Cu3 53.03(6) . . ?
N3 W1 Cu3 138.36(18) . . ?
S2 W1 Cu3 104.29(8) . . ?
N5 W1 Cu3 138.94(18) . . ?
Cu1 W1 Cu3 64.45(5) . . ?
N1 W1 Cu2 140.94(18) . . ?
S3 W1 Cu2 103.20(7) . . ?
S1 W1 Cu2 52.77(7) . . ?
N3 W1 Cu2 138.71(19) . . ?
S2 W1 Cu2 52.79(6) . . ?
N5 W1 Cu2 94.7(2) . . ?
Cu1 W1 Cu2 63.55(5) . . ?
Cu3 W1 Cu2 64.39(5) . . ?
Cu1 Br1 Cu2 63.59(5) . . ?
Cu1 Br1 Cu3 64.32(5) . . ?
Cu2 Br1 Cu3 63.88(6) . . ?
Cu2 S1 Cu3 79.33(9) . . ?
Cu2 S1 W1 72.97(7) . . ?
Cu3 S1 W1 72.68(7) . . ?
Cu2 S2 Cu1 78.07(8) . . ?
Cu2 S2 W1 72.79(7) . . ?
Cu1 S2 W1 72.35(8) . . ?
Cu3 S3 Cu1 79.50(9) . . ?
Cu3 S3 W1 73.17(7) . . ?
Cu1 S3 W1 72.62(8) . . ?
N7 Cu1 S3 115.3(3) . . ?
N7 Cu1 S2 125.9(2) . . ?
S3 Cu1 S2 107.39(10) . . ?
N7 Cu1 Br1 94.2(2) . . ?
S3 Cu1 Br1 104.46(8) . . ?
S2 Cu1 Br1 106.02(8) . . ?
N7 Cu1 W1 159.3(2) . . ?
S3 Cu1 W1 54.26(7) . . ?
S2 Cu1 W1 54.62(7) . . ?
Br1 Cu1 W1 105.55(6) . . ?
N7 Cu1 Cu2 140.7(2) . . ?
S3 Cu1 Cu2 99.96(7) . . ?
S2 Cu1 Cu2 50.94(6) . . ?
Br1 Cu1 Cu2 58.94(5) . . ?
W1 Cu1 Cu2 58.45(4) . . ?
N7 Cu1 Cu3 132.4(2) . . ?
S3 Cu1 Cu3 49.99(7) . . ?
S2 Cu1 Cu3 100.22(7) . . ?
Br1 Cu1 Cu3 58.68(5) . . ?
W1 Cu1 Cu3 57.90(4) . . ?
Cu2 Cu1 Cu3 60.49(4) . . ?
N8 Cu2 S1 120.7(2) . . ?
N8 Cu2 S2 118.9(2) . . ?
S1 Cu2 S2 106.99(10) . . ?
N8 Cu2 W1 158.2(2) . . ?
S1 Cu2 W1 54.26(7) . . ?
S2 Cu2 W1 54.42(7) . . ?
N8 Cu2 Br1 97.8(2) . . ?
S1 Cu2 Br1 104.99(8) . . ?
S2 Cu2 Br1 104.69(7) . . ?
W1 Cu2 Br1 104.00(6) . . ?
N8 Cu2 Cu1 137.6(2) . . ?
S1 Cu2 Cu1 99.98(7) . . ?
S2 Cu2 Cu1 50.99(6) . . ?
W1 Cu2 Cu1 58.00(5) . . ?
Br1 Cu2 Cu1 57.47(4) . . ?
N8 Cu2 Cu3 139.1(2) . . ?
S1 Cu2 Cu3 50.44(7) . . ?
S2 Cu2 Cu3 100.13(7) . . ?
W1 Cu2 Cu3 57.71(4) . . ?
Br1 Cu2 Cu3 58.17(5) . . ?
Cu1 Cu2 Cu3 60.32(4) . . ?
N9 Cu3 S3 126.8(2) . . ?
N9 Cu3 S1 114.6(2) . . ?
S3 Cu3 S1 107.26(9) . . ?
N9 Cu3 W1 158.7(2) . . ?
S3 Cu3 W1 54.26(6) . . ?
S1 Cu3 W1 54.29(6) . . ?
N9 Cu3 Br1 96.4(2) . . ?
S3 Cu3 Br1 103.37(8) . . ?
S1 Cu3 Br1 104.58(8) . . ?
W1 Cu3 Br1 103.97(6) . . ?
N9 Cu3 Cu1 142.3(2) . . ?
S3 Cu3 Cu1 50.50(7) . . ?
S1 Cu3 Cu1 98.85(7) . . ?
W1 Cu3 Cu1 57.65(5) . . ?
Br1 Cu3 Cu1 57.00(5) . . ?
N9 Cu3 Cu2 132.5(2) . . ?
S3 Cu3 Cu2 99.27(7) . . ?
S1 Cu3 Cu2 50.23(7) . . ?
W1 Cu3 Cu2 57.89(4) . . ?
Br1 Cu3 Cu2 57.95(5) . . ?
Cu1 Cu3 Cu2 59.19(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 110.7(8) . . ?
N1 C2 C1 126.0(8) . . ?
C3 C2 C1 123.4(8) . . ?
C2 C3 C4 106.1(8) . . ?
C2 C3 H3 127.0 . . ?
C4 C3 H3 127.0 . . ?
N2 C4 C3 107.7(8) . . ?
N2 C4 C5 123.1(8) . . ?
C3 C4 C5 129.2(8) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 109.7(8) . . ?
N3 C7 C6 126.5(8) . . ?
C8 C7 C6 123.9(8) . . ?
C7 C8 C9 107.2(8) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
N4 C9 C8 106.4(8) . . ?
N4 C9 C10 123.6(8) . . ?
C8 C9 C10 129.8(9) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N5 110.2(8) . . ?
C13 C12 C11 124.2(8) . . ?
N5 C12 C11 125.5(8) . . ?
C12 C13 C14 106.3(8) . . ?
C12 C13 H13 126.9 . . ?
C14 C13 H13 126.9 . . ?
N6 C14 C13 106.7(8) . . ?
N6 C14 C15 123.9(9) . . ?
C13 C14 C15 129.3(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C17 C18 120.3(10) . . ?
N7 C17 C16 118.4(9) . . ?
C18 C17 C16 121.2(10) . . ?
C19 C18 C17 120.8(11) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.0(9) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 116.9(10) . . ?
C21 C20 H20 121.6 . . ?
C19 C20 H20 121.6 . . ?
N7 C21 C20 124.7(9) . . ?
N7 C21 H21 117.7 . . ?
C20 C21 H21 117.7 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N8 C23 C24 120.0(9) . . ?
N8 C23 C22 119.5(9) . . ?
C24 C23 C22 120.4(9) . . ?
C25 C24 C23 120.1(10) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 119.2(11) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C27 C26 C25 118.5(10) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
N8 C27 C26 122.9(9) . . ?
N8 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N9 C29 C30 120.0(10) . . ?
N9 C29 C28 117.7(8) . . ?
C30 C29 C28 122.1(9) . . ?
C29 C30 C31 120.7(10) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C32 C31 C30 119.4(10) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 117.6(12) . . ?
C31 C32 H32 121.2 . . ?
C33 C32 H32 121.2 . . ?
N9 C33 C32 124.1(10) . . ?
N9 C33 H33 118.0 . . ?
C32 C33 H33 118.0 . . ?
C2 N1 N2 104.3(7) . . ?
C2 N1 W1 133.6(6) . . ?
N2 N1 W1 121.9(5) . . ?
C4 N2 N1 111.3(7) . . ?
C4 N2 B1 128.1(8) . . ?
N1 N2 B1 119.9(8) . . ?
C7 N3 N4 105.8(7) . . ?
C7 N3 W1 133.2(6) . . ?
N4 N3 W1 120.3(5) . . ?
C9 N4 N3 110.8(7) . . ?
C9 N4 B1 127.8(8) . . ?
N3 N4 B1 120.9(7) . . ?
N6 N5 C12 105.0(7) . . ?
N6 N5 W1 121.1(5) . . ?
C12 N5 W1 133.4(6) . . ?
C14 N6 N5 111.7(8) . . ?
C14 N6 B1 127.3(8) . . ?
N5 N6 B1 120.9(7) . . ?
C21 N7 C17 117.3(8) . . ?
C21 N7 Cu1 118.3(6) . . ?
C17 N7 Cu1 124.5(7) . . ?
C23 N8 C27 119.2(9) . . ?
C23 N8 Cu2 123.1(6) . . ?
C27 N8 Cu2 117.5(6) . . ?
C33 N9 C29 118.1(8) . . ?
C33 N9 Cu3 116.0(6) . . ?
C29 N9 Cu3 125.6(7) . . ?
P1 F2 F3 58.8(8) . . ?
P1 F3 F2 60.5(9) . . ?
P1 F1A F2A 59.2(9) . . ?
P1 F2A F1A 55.4(8) . . ?
F4 P1 F3 97.0(9) . . ?
F4 P1 F1A 109.8(10) . . ?
F3 P1 F1A 149.4(9) . . ?
F4 P1 F2 157.7(10) . . ?
F3 P1 F2 60.7(9) . . ?
F1A P1 F2 92.1(10) . . ?
F4 P1 F5 91.4(8) . . ?
F3 P1 F5 86.1(7) . . ?
F1A P1 F5 79.0(8) . . ?
F2 P1 F5 88.4(7) . . ?
F4 P1 F6 88.6(8) . . ?
F3 P1 F6 91.3(7) . . ?
F1A P1 F6 103.6(8) . . ?
F2 P1 F6 90.6(7) . . ?
F5 P1 F6 177.3(6) . . ?
F4 P1 F3A 64.3(9) . . ?
F3 P1 F3A 33.4(7) . . ?
F1A P1 F3A 170.2(10) . . ?
F2 P1 F3A 93.5(10) . . ?
F5 P1 F3A 93.1(8) . . ?
F6 P1 F3A 84.4(7) . . ?
F4 P1 F1 88.1(9) . . ?
F3 P1 F1 172.8(9) . . ?
F1A P1 F1 29.3(7) . . ?
F2 P1 F1 114.0(9) . . ?
F5 P1 F1 98.9(7) . . ?
F6 P1 F1 83.8(7) . . ?
F3A P1 F1 150.2(9) . . ?
F4 P1 F4A 23.6(9) . . ?
F3 P1 F4A 120.2(10) . . ?
F1A P1 F4A 86.2(10) . . ?
F2 P1 F4A 176.8(9) . . ?
F5 P1 F4A 88.6(9) . . ?
F6 P1 F4A 92.4(9) . . ?
F3A P1 F4A 87.8(10) . . ?
F1 P1 F4A 65.4(9) . . ?
F4 P1 F2A 171.1(11) . . ?
F3 P1 F2A 89.8(10) . . ?
F1A P1 F2A 65.4(10) . . ?
F2 P1 F2A 29.4(8) . . ?
F5 P1 F2A 94.9(8) . . ?
F6 P1 F2A 85.5(7) . . ?
F3A P1 F2A 121.6(10) . . ?
F1 P1 F2A 84.6(10) . . ?
F4A P1 F2A 150.0(11) . . ?
N2 B1 N6 109.2(8) . . ?
N2 B1 N4 108.1(7) . . ?
N6 B1 N4 108.3(8) . . ?
N2 B1 H1 110.4 . . ?
N6 B1 H1 110.4 . . ?
N4 B1 H1 110.4 . . ?
Cl1 C34 Cl2 115(3) . . ?
Cl1 C34 H34A 108.6 . . ?
Cl2 C34 H34A 108.6 . . ?
Cl1 C34 H34B 108.6 . . ?
Cl2 C34 H34B 108.6 . . ?
H34A C34 H34B 107.5 . . ?

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 W1 S1 Cu2 177.98(19) . . . . ?
S3 W1 S1 Cu2 -95.81(9) . . . . ?
N3 W1 S1 Cu2 138.3(7) . . . . ?
S2 W1 S1 Cu2 13.71(8) . . . . ?
N5 W1 S1 Cu2 99.0(2) . . . . ?
Cu1 W1 S1 Cu2 -40.98(7) . . . . ?
Cu3 W1 S1 Cu2 -83.83(8) . . . . ?
N1 W1 S1 Cu3 -98.2(2) . . . . ?
S3 W1 S1 Cu3 -11.98(9) . . . . ?
N3 W1 S1 Cu3 -137.9(7) . . . . ?
S2 W1 S1 Cu3 97.54(9) . . . . ?
N5 W1 S1 Cu3 -177.1(2) . . . . ?
Cu1 W1 S1 Cu3 42.85(7) . . . . ?
Cu2 W1 S1 Cu3 83.83(8) . . . . ?
N1 W1 S2 Cu2 -140.4(5) . . . . ?
S3 W1 S2 Cu2 95.55(8) . . . . ?
S1 W1 S2 Cu2 -13.71(8) . . . . ?
N3 W1 S2 Cu2 -179.86(18) . . . . ?
N5 W1 S2 Cu2 -98.69(19) . . . . ?
Cu1 W1 S2 Cu2 82.62(7) . . . . ?
Cu3 W1 S2 Cu2 41.11(7) . . . . ?
N1 W1 S2 Cu1 137.0(5) . . . . ?
S3 W1 S2 Cu1 12.93(9) . . . . ?
S1 W1 S2 Cu1 -96.32(8) . . . . ?
N3 W1 S2 Cu1 97.52(18) . . . . ?
N5 W1 S2 Cu1 178.69(19) . . . . ?
Cu3 W1 S2 Cu1 -41.51(7) . . . . ?
Cu2 W1 S2 Cu1 -82.62(7) . . . . ?
N1 W1 S3 Cu3 99.39(19) . . . . ?
S1 W1 S3 Cu3 12.05(9) . . . . ?
N3 W1 S3 Cu3 178.44(19) . . . . ?
S2 W1 S3 Cu3 -96.90(9) . . . . ?
N5 W1 S3 Cu3 135.9(6) . . . . ?
Cu1 W1 S3 Cu3 -83.99(8) . . . . ?
Cu2 W1 S3 Cu3 -42.39(7) . . . . ?
N1 W1 S3 Cu1 -176.63(19) . . . . ?
S1 W1 S3 Cu1 96.04(8) . . . . ?
N3 W1 S3 Cu1 -97.6(2) . . . . ?
S2 W1 S3 Cu1 -12.91(9) . . . . ?
N5 W1 S3 Cu1 -140.1(6) . . . . ?
Cu3 W1 S3 Cu1 83.99(8) . . . . ?
Cu2 W1 S3 Cu1 41.59(7) . . . . ?
Cu3 S3 Cu1 N7 -125.3(3) . . . . ?
W1 S3 Cu1 N7 159.2(2) . . . . ?
Cu3 S3 Cu1 S2 88.85(9) . . . . ?
W1 S3 Cu1 S2 13.36(9) . . . . ?
Cu3 S3 Cu1 Br1 -23.45(7) . . . . ?
W1 S3 Cu1 Br1 -98.94(6) . . . . ?
Cu3 S3 Cu1 W1 75.49(6) . . . . ?
Cu3 S3 Cu1 Cu2 36.84(7) . . . . ?
W1 S3 Cu1 Cu2 -38.65(6) . . . . ?
W1 S3 Cu1 Cu3 -75.49(6) . . . . ?
Cu2 S2 Cu1 N7 130.0(3) . . . . ?
W1 S2 Cu1 N7 -154.5(3) . . . . ?
Cu2 S2 Cu1 S3 -88.81(10) . . . . ?
W1 S2 Cu1 S3 -13.30(9) . . . . ?
Cu2 S2 Cu1 Br1 22.43(8) . . . . ?
W1 S2 Cu1 Br1 97.94(7) . . . . ?
Cu2 S2 Cu1 W1 -75.51(6) . . . . ?
W1 S2 Cu1 Cu2 75.51(6) . . . . ?
Cu2 S2 Cu1 Cu3 -37.72(7) . . . . ?
W1 S2 Cu1 Cu3 37.79(6) . . . . ?
Cu2 Br1 Cu1 N7 -149.5(2) . . . . ?
Cu3 Br1 Cu1 N7 138.4(2) . . . . ?
Cu2 Br1 Cu1 S3 93.05(8) . . . . ?
Cu3 Br1 Cu1 S3 20.91(7) . . . . ?
Cu2 Br1 Cu1 S2 -20.23(7) . . . . ?
Cu3 Br1 Cu1 S2 -92.37(8) . . . . ?
Cu2 Br1 Cu1 W1 36.72(4) . . . . ?
Cu3 Br1 Cu1 W1 -35.42(4) . . . . ?
Cu3 Br1 Cu1 Cu2 -72.14(5) . . . . ?
Cu2 Br1 Cu1 Cu3 72.14(5) . . . . ?
N1 W1 Cu1 N7 -60.1(7) . . . . ?
S3 W1 Cu1 N7 -65.3(7) . . . . ?
S1 W1 Cu1 N7 -163.4(7) . . . . ?
N3 W1 Cu1 N7 16.8(7) . . . . ?
S2 W1 Cu1 N7 99.0(7) . . . . ?
N5 W1 Cu1 N7 97.0(7) . . . . ?
Cu3 W1 Cu1 N7 -126.4(7) . . . . ?
Cu2 W1 Cu1 N7 160.9(7) . . . . ?
N1 W1 Cu1 S3 5.2(3) . . . . ?
S1 W1 Cu1 S3 -98.11(9) . . . . ?
N3 W1 Cu1 S3 82.1(2) . . . . ?
S2 W1 Cu1 S3 164.31(10) . . . . ?
N5 W1 Cu1 S3 162.3(3) . . . . ?
Cu3 W1 Cu1 S3 -61.08(8) . . . . ?
Cu2 W1 Cu1 S3 -133.79(8) . . . . ?
N1 W1 Cu1 S2 -159.1(3) . . . . ?
S3 W1 Cu1 S2 -164.31(10) . . . . ?
S1 W1 Cu1 S2 97.58(9) . . . . ?
N3 W1 Cu1 S2 -82.2(2) . . . . ?
N5 W1 Cu1 S2 -2.0(3) . . . . ?
Cu3 W1 Cu1 S2 134.61(8) . . . . ?
Cu2 W1 Cu1 S2 61.90(8) . . . . ?
N1 W1 Cu1 Br1 102.1(3) . . . . ?
S3 W1 Cu1 Br1 96.85(8) . . . . ?
S1 W1 Cu1 Br1 -1.27(7) . . . . ?
N3 W1 Cu1 Br1 178.95(19) . . . . ?
S2 W1 Cu1 Br1 -98.85(8) . . . . ?
N5 W1 Cu1 Br1 -100.9(3) . . . . ?
Cu3 W1 Cu1 Br1 35.76(4) . . . . ?
Cu2 W1 Cu1 Br1 -36.94(4) . . . . ?
N1 W1 Cu1 Cu2 139.0(3) . . . . ?
S3 W1 Cu1 Cu2 133.79(8) . . . . ?
S1 W1 Cu1 Cu2 35.68(7) . . . . ?
N3 W1 Cu1 Cu2 -144.11(19) . . . . ?
S2 W1 Cu1 Cu2 -61.90(8) . . . . ?
N5 W1 Cu1 Cu2 -63.9(3) . . . . ?
Cu3 W1 Cu1 Cu2 72.71(5) . . . . ?
N1 W1 Cu1 Cu3 66.3(3) . . . . ?
S3 W1 Cu1 Cu3 61.08(8) . . . . ?
S1 W1 Cu1 Cu3 -37.03(7) . . . . ?
N3 W1 Cu1 Cu3 143.18(19) . . . . ?
S2 W1 Cu1 Cu3 -134.61(8) . . . . ?
N5 W1 Cu1 Cu3 -136.6(3) . . . . ?
Cu2 W1 Cu1 Cu3 -72.71(5) . . . . ?
Cu3 S1 Cu2 N8 130.5(3) . . . . ?
W1 S1 Cu2 N8 -154.5(3) . . . . ?
Cu3 S1 Cu2 S2 -89.20(9) . . . . ?
W1 S1 Cu2 S2 -14.22(9) . . . . ?
Cu3 S1 Cu2 W1 -74.98(6) . . . . ?
Cu3 S1 Cu2 Br1 21.67(8) . . . . ?
W1 S1 Cu2 Br1 96.66(6) . . . . ?
Cu3 S1 Cu2 Cu1 -37.12(7) . . . . ?
W1 S1 Cu2 Cu1 37.86(6) . . . . ?
W1 S1 Cu2 Cu3 74.98(6) . . . . ?
Cu1 S2 Cu2 N8 -129.6(3) . . . . ?
W1 S2 Cu2 N8 155.4(3) . . . . ?
Cu1 S2 Cu2 S1 89.18(10) . . . . ?
W1 S2 Cu2 S1 14.19(9) . . . . ?
Cu1 S2 Cu2 W1 74.99(7) . . . . ?
Cu1 S2 Cu2 Br1 -21.91(8) . . . . ?
W1 S2 Cu2 Br1 -96.89(7) . . . . ?
W1 S2 Cu2 Cu1 -74.99(7) . . . . ?
Cu1 S2 Cu2 Cu3 37.63(8) . . . . ?
W1 S2 Cu2 Cu3 -37.36(6) . . . . ?
N1 W1 Cu2 N8 80.8(7) . . . . ?
S3 W1 Cu2 N8 -177.8(6) . . . . ?
S1 W1 Cu2 N8 84.0(6) . . . . ?
N3 W1 Cu2 N8 -79.0(6) . . . . ?
S2 W1 Cu2 N8 -79.2(6) . . . . ?
N5 W1 Cu2 N8 2.7(6) . . . . ?
Cu1 W1 Cu2 N8 -141.4(6) . . . . ?
Cu3 W1 Cu2 N8 145.8(6) . . . . ?
N1 W1 Cu2 S1 -3.2(3) . . . . ?
S3 W1 Cu2 S1 98.16(9) . . . . ?
N3 W1 Cu2 S1 -163.0(3) . . . . ?
S2 W1 Cu2 S1 -163.21(10) . . . . ?
N5 W1 Cu2 S1 -81.32(19) . . . . ?
Cu1 W1 Cu2 S1 134.54(8) . . . . ?
Cu3 W1 Cu2 S1 61.74(8) . . . . ?
N1 W1 Cu2 S2 160.0(3) . . . . ?
S3 W1 Cu2 S2 -98.63(9) . . . . ?
S1 W1 Cu2 S2 163.21(10) . . . . ?
N3 W1 Cu2 S2 0.2(3) . . . . ?
N5 W1 Cu2 S2 81.89(19) . . . . ?
Cu1 W1 Cu2 S2 -62.25(8) . . . . ?
Cu3 W1 Cu2 S2 -135.05(8) . . . . ?
N1 W1 Cu2 Br1 -101.8(3) . . . . ?
S3 W1 Cu2 Br1 -0.41(7) . . . . ?
S1 W1 Cu2 Br1 -98.57(8) . . . . ?
N3 W1 Cu2 Br1 98.4(3) . . . . ?
S2 W1 Cu2 Br1 98.22(8) . . . . ?
N5 W1 Cu2 Br1 -179.89(18) . . . . ?
Cu1 W1 Cu2 Br1 35.97(4) . . . . ?
Cu3 W1 Cu2 Br1 -36.83(4) . . . . ?
N1 W1 Cu2 Cu1 -137.7(3) . . . . ?
S3 W1 Cu2 Cu1 -36.38(7) . . . . ?
S1 W1 Cu2 Cu1 -134.54(8) . . . . ?
N3 W1 Cu2 Cu1 62.5(3) . . . . ?
S2 W1 Cu2 Cu1 62.25(7) . . . . ?
N5 W1 Cu2 Cu1 144.14(18) . . . . ?
Cu3 W1 Cu2 Cu1 -72.80(5) . . . . ?
N1 W1 Cu2 Cu3 -65.0(3) . . . . ?
S3 W1 Cu2 Cu3 36.42(6) . . . . ?
S1 W1 Cu2 Cu3 -61.74(8) . . . . ?
N3 W1 Cu2 Cu3 135.3(3) . . . . ?
S2 W1 Cu2 Cu3 135.05(8) . . . . ?
N5 W1 Cu2 Cu3 -143.06(18) . . . . ?
Cu1 W1 Cu2 Cu3 72.80(5) . . . . ?
Cu1 Br1 Cu2 N8 142.8(2) . . . . ?
Cu3 Br1 Cu2 N8 -144.4(2) . . . . ?
Cu1 Br1 Cu2 S1 -92.40(8) . . . . ?
Cu3 Br1 Cu2 S1 -19.58(7) . . . . ?
Cu1 Br1 Cu2 S2 20.11(7) . . . . ?
Cu3 Br1 Cu2 S2 92.94(8) . . . . ?
Cu1 Br1 Cu2 W1 -36.21(4) . . . . ?
Cu3 Br1 Cu2 W1 36.61(4) . . . . ?
Cu3 Br1 Cu2 Cu1 72.83(5) . . . . ?
Cu1 Br1 Cu2 Cu3 -72.83(5) . . . . ?
N7 Cu1 Cu2 N8 -9.6(5) . . . . ?
S3 Cu1 Cu2 N8 -163.6(3) . . . . ?
S2 Cu1 Cu2 N8 92.1(3) . . . . ?
Br1 Cu1 Cu2 N8 -62.6(3) . . . . ?
W1 Cu1 Cu2 N8 159.9(3) . . . . ?
Cu3 Cu1 Cu2 N8 -131.7(3) . . . . ?
N7 Cu1 Cu2 S1 154.5(4) . . . . ?
S3 Cu1 Cu2 S1 0.53(10) . . . . ?
S2 Cu1 Cu2 S1 -103.85(11) . . . . ?
Br1 Cu1 Cu2 S1 101.50(9) . . . . ?
W1 Cu1 Cu2 S1 -35.98(7) . . . . ?
Cu3 Cu1 Cu2 S1 32.38(7) . . . . ?
N7 Cu1 Cu2 S2 -101.6(4) . . . . ?
S3 Cu1 Cu2 S2 104.37(11) . . . . ?
Br1 Cu1 Cu2 S2 -154.66(9) . . . . ?
W1 Cu1 Cu2 S2 67.87(8) . . . . ?
Cu3 Cu1 Cu2 S2 136.22(9) . . . . ?
N7 Cu1 Cu2 W1 -169.5(4) . . . . ?
S3 Cu1 Cu2 W1 36.50(7) . . . . ?
S2 Cu1 Cu2 W1 -67.87(8) . . . . ?
Br1 Cu1 Cu2 W1 137.47(5) . . . . ?
Cu3 Cu1 Cu2 W1 68.35(4) . . . . ?
N7 Cu1 Cu2 Br1 53.0(4) . . . . ?
S3 Cu1 Cu2 Br1 -100.97(9) . . . . ?
S2 Cu1 Cu2 Br1 154.66(9) . . . . ?
W1 Cu1 Cu2 Br1 -137.47(5) . . . . ?
Cu3 Cu1 Cu2 Br1 -69.12(6) . . . . ?
N7 Cu1 Cu2 Cu3 122.1(4) . . . . ?
S3 Cu1 Cu2 Cu3 -31.85(7) . . . . ?
S2 Cu1 Cu2 Cu3 -136.22(9) . . . . ?
Br1 Cu1 Cu2 Cu3 69.12(6) . . . . ?
W1 Cu1 Cu2 Cu3 -68.35(4) . . . . ?
Cu1 S3 Cu3 N9 131.6(3) . . . . ?
W1 S3 Cu3 N9 -153.5(3) . . . . ?
Cu1 S3 Cu3 S1 -87.29(10) . . . . ?
W1 S3 Cu3 S1 -12.43(9) . . . . ?
Cu1 S3 Cu3 W1 -74.86(7) . . . . ?
Cu1 S3 Cu3 Br1 22.88(7) . . . . ?
W1 S3 Cu3 Br1 97.74(7) . . . . ?
W1 S3 Cu3 Cu1 74.86(7) . . . . ?
Cu1 S3 Cu3 Cu2 -36.19(7) . . . . ?
W1 S3 Cu3 Cu2 38.66(6) . . . . ?
Cu2 S1 Cu3 N9 -125.8(3) . . . . ?
W1 S1 Cu3 N9 158.8(3) . . . . ?
Cu2 S1 Cu3 S3 87.75(10) . . . . ?
W1 S1 Cu3 S3 12.43(9) . . . . ?
Cu2 S1 Cu3 W1 75.32(7) . . . . ?
Cu2 S1 Cu3 Br1 -21.58(7) . . . . ?
W1 S1 Cu3 Br1 -96.90(7) . . . . ?
Cu2 S1 Cu3 Cu1 36.49(7) . . . . ?
W1 S1 Cu3 Cu1 -38.84(6) . . . . ?
W1 S1 Cu3 Cu2 -75.32(7) . . . . ?
N1 W1 Cu3 N9 19.1(7) . . . . ?
S3 W1 Cu3 N9 100.8(7) . . . . ?
S1 W1 Cu3 N9 -64.5(7) . . . . ?
N3 W1 Cu3 N9 98.5(7) . . . . ?
S2 W1 Cu3 N9 -161.4(7) . . . . ?
N5 W1 Cu3 N9 -60.1(7) . . . . ?
Cu1 W1 Cu3 N9 162.7(7) . . . . ?
Cu2 W1 Cu3 N9 -125.9(7) . . . . ?
N1 W1 Cu3 S3 -81.70(19) . . . . ?
S1 W1 Cu3 S3 -165.33(11) . . . . ?
N3 W1 Cu3 S3 -2.3(3) . . . . ?
S2 W1 Cu3 S3 97.79(9) . . . . ?
N5 W1 Cu3 S3 -161.0(3) . . . . ?
Cu1 W1 Cu3 S3 61.85(8) . . . . ?
Cu2 W1 Cu3 S3 133.29(8) . . . . ?
N1 W1 Cu3 S1 83.63(19) . . . . ?
S3 W1 Cu3 S1 165.33(11) . . . . ?
N3 W1 Cu3 S1 163.0(3) . . . . ?
S2 W1 Cu3 S1 -96.88(10) . . . . ?
N5 W1 Cu3 S1 4.4(3) . . . . ?
Cu1 W1 Cu3 S1 -132.82(8) . . . . ?
Cu2 W1 Cu3 S1 -61.38(8) . . . . ?
N1 W1 Cu3 Br1 -178.28(17) . . . . ?
S3 W1 Cu3 Br1 -96.58(8) . . . . ?
S1 W1 Cu3 Br1 98.09(9) . . . . ?
N3 W1 Cu3 Br1 -98.9(3) . . . . ?
S2 W1 Cu3 Br1 1.21(7) . . . . ?
N5 W1 Cu3 Br1 102.5(3) . . . . ?
Cu1 W1 Cu3 Br1 -34.73(5) . . . . ?
Cu2 W1 Cu3 Br1 36.71(4) . . . . ?
N1 W1 Cu3 Cu1 -143.55(18) . . . . ?
S3 W1 Cu3 Cu1 -61.85(8) . . . . ?
S1 W1 Cu3 Cu1 132.82(8) . . . . ?
N3 W1 Cu3 Cu1 -64.2(3) . . . . ?
S2 W1 Cu3 Cu1 35.94(7) . . . . ?
N5 W1 Cu3 Cu1 137.2(3) . . . . ?
Cu2 W1 Cu3 Cu1 71.44(5) . . . . ?
N1 W1 Cu3 Cu2 145.01(17) . . . . ?
S3 W1 Cu3 Cu2 -133.29(8) . . . . ?
S1 W1 Cu3 Cu2 61.38(8) . . . . ?
N3 W1 Cu3 Cu2 -135.6(3) . . . . ?
S2 W1 Cu3 Cu2 -35.50(6) . . . . ?
N5 W1 Cu3 Cu2 65.8(3) . . . . ?
Cu1 W1 Cu3 Cu2 -71.44(5) . . . . ?
Cu1 Br1 Cu3 N9 -151.3(2) . . . . ?
Cu2 Br1 Cu3 N9 137.0(2) . . . . ?
Cu1 Br1 Cu3 S3 -20.96(7) . . . . ?
Cu2 Br1 Cu3 S3 -92.67(7) . . . . ?
Cu1 Br1 Cu3 S1 91.18(7) . . . . ?
Cu2 Br1 Cu3 S1 19.48(7) . . . . ?
Cu1 Br1 Cu3 W1 35.01(4) . . . . ?
Cu2 Br1 Cu3 W1 -36.69(4) . . . . ?
Cu2 Br1 Cu3 Cu1 -71.70(4) . . . . ?
Cu1 Br1 Cu3 Cu2 71.70(4) . . . . ?
N7 Cu1 Cu3 N9 -12.4(5) . . . . ?
S3 Cu1 Cu3 N9 -101.7(4) . . . . ?
S2 Cu1 Cu3 N9 154.1(4) . . . . ?
Br1 Cu1 Cu3 N9 51.4(4) . . . . ?
W1 Cu1 Cu3 N9 -169.8(4) . . . . ?
Cu2 Cu1 Cu3 N9 121.0(4) . . . . ?
N7 Cu1 Cu3 S3 89.3(3) . . . . ?
S2 Cu1 Cu3 S3 -104.19(11) . . . . ?
Br1 Cu1 Cu3 S3 153.19(9) . . . . ?
W1 Cu1 Cu3 S3 -68.05(8) . . . . ?
Cu2 Cu1 Cu3 S3 -137.27(9) . . . . ?
N7 Cu1 Cu3 S1 -165.6(3) . . . . ?
S3 Cu1 Cu3 S1 105.12(11) . . . . ?
S2 Cu1 Cu3 S1 0.93(10) . . . . ?
Br1 Cu1 Cu3 S1 -101.70(8) . . . . ?
W1 Cu1 Cu3 S1 37.07(7) . . . . ?
Cu2 Cu1 Cu3 S1 -32.15(7) . . . . ?
N7 Cu1 Cu3 W1 157.4(3) . . . . ?
S3 Cu1 Cu3 W1 68.05(8) . . . . ?
S2 Cu1 Cu3 W1 -36.14(7) . . . . ?
Br1 Cu1 Cu3 W1 -138.77(5) . . . . ?
Cu2 Cu1 Cu3 W1 -69.22(4) . . . . ?
N7 Cu1 Cu3 Br1 -63.9(3) . . . . ?
S3 Cu1 Cu3 Br1 -153.19(9) . . . . ?
S2 Cu1 Cu3 Br1 102.63(8) . . . . ?
W1 Cu1 Cu3 Br1 138.77(5) . . . . ?
Cu2 Cu1 Cu3 Br1 69.54(5) . . . . ?
N7 Cu1 Cu3 Cu2 -133.4(3) . . . . ?
S3 Cu1 Cu3 Cu2 137.27(9) . . . . ?
S2 Cu1 Cu3 Cu2 33.08(7) . . . . ?
Br1 Cu1 Cu3 Cu2 -69.54(5) . . . . ?
W1 Cu1 Cu3 Cu2 69.22(4) . . . . ?
N8 Cu2 Cu3 N9 -5.0(5) . . . . ?
S1 Cu2 Cu3 N9 88.4(3) . . . . ?
S2 Cu2 Cu3 N9 -167.8(3) . . . . ?
W1 Cu2 Cu3 N9 156.4(3) . . . . ?
Br1 Cu2 Cu3 N9 -66.7(3) . . . . ?
Cu1 Cu2 Cu3 N9 -134.7(3) . . . . ?
N8 Cu2 Cu3 S3 161.8(4) . . . . ?
S1 Cu2 Cu3 S3 -104.80(11) . . . . ?
S2 Cu2 Cu3 S3 -1.06(10) . . . . ?
W1 Cu2 Cu3 S3 -36.77(7) . . . . ?
Br1 Cu2 Cu3 S3 100.03(8) . . . . ?
Cu1 Cu2 Cu3 S3 32.04(7) . . . . ?
N8 Cu2 Cu3 S1 -93.4(4) . . . . ?
S2 Cu2 Cu3 S1 103.74(11) . . . . ?
W1 Cu2 Cu3 S1 68.02(9) . . . . ?
Br1 Cu2 Cu3 S1 -155.17(9) . . . . ?
Cu1 Cu2 Cu3 S1 136.84(9) . . . . ?
N8 Cu2 Cu3 W1 -161.4(4) . . . . ?
S1 Cu2 Cu3 W1 -68.02(9) . . . . ?
S2 Cu2 Cu3 W1 35.72(7) . . . . ?
Br1 Cu2 Cu3 W1 136.81(5) . . . . ?
Cu1 Cu2 Cu3 W1 68.81(5) . . . . ?
N8 Cu2 Cu3 Br1 61.8(4) . . . . ?
S1 Cu2 Cu3 Br1 155.17(9) . . . . ?
S2 Cu2 Cu3 Br1 -101.09(8) . . . . ?
W1 Cu2 Cu3 Br1 -136.81(5) . . . . ?
Cu1 Cu2 Cu3 Br1 -67.99(5) . . . . ?
N8 Cu2 Cu3 Cu1 129.8(4) . . . . ?
S1 Cu2 Cu3 Cu1 -136.84(9) . . . . ?
S2 Cu2 Cu3 Cu1 -33.10(7) . . . . ?
W1 Cu2 Cu3 Cu1 -68.81(5) . . . . ?
Br1 Cu2 Cu3 Cu1 67.99(5) . . . . ?
N1 C2 C3 C4 0.4(10) . . . . ?
C1 C2 C3 C4 -179.0(9) . . . . ?
C2 C3 C4 N2 -0.6(10) . . . . ?
C2 C3 C4 C5 -178.2(9) . . . . ?
N3 C7 C8 C9 1.4(11) . . . . ?
C6 C7 C8 C9 -177.9(10) . . . . ?
C7 C8 C9 N4 -0.8(11) . . . . ?
C7 C8 C9 C10 -178.0(10) . . . . ?
N5 C12 C13 C14 -1.4(11) . . . . ?
C11 C12 C13 C14 -178.6(9) . . . . ?
C12 C13 C14 N6 1.7(11) . . . . ?
C12 C13 C14 C15 179.9(9) . . . . ?
N7 C17 C18 C19 -1.0(17) . . . . ?
C16 C17 C18 C19 -177.8(12) . . . . ?
C17 C18 C19 C20 2.6(18) . . . . ?
C18 C19 C20 C21 -2.2(17) . . . . ?
C19 C20 C21 N7 0.2(17) . . . . ?
N8 C23 C24 C25 -1.0(18) . . . . ?
C22 C23 C24 C25 -179.6(12) . . . . ?
C23 C24 C25 C26 2(2) . . . . ?
C24 C25 C26 C27 -0.8(19) . . . . ?
C25 C26 C27 N8 -1.1(18) . . . . ?
N9 C29 C30 C31 2.1(19) . . . . ?
C28 C29 C30 C31 -173.3(12) . . . . ?
C29 C30 C31 C32 -2(2) . . . . ?
C30 C31 C32 C33 0(2) . . . . ?
C31 C32 C33 N9 1(2) . . . . ?
C3 C2 N1 N2 0.0(9) . . . . ?
C1 C2 N1 N2 179.3(8) . . . . ?
C3 C2 N1 W1 175.1(6) . . . . ?
C1 C2 N1 W1 -5.6(14) . . . . ?
S3 W1 N1 C2 -52.9(7) . . . . ?
S1 W1 N1 C2 51.6(7) . . . . ?
N3 W1 N1 C2 -139.3(8) . . . . ?
S2 W1 N1 C2 -179.6(5) . . . . ?
N5 W1 N1 C2 137.8(8) . . . . ?
Cu1 W1 N1 C2 -57.1(8) . . . . ?
Cu3 W1 N1 C2 -1.0(8) . . . . ?
Cu2 W1 N1 C2 54.1(9) . . . . ?
S3 W1 N1 N2 121.4(6) . . . . ?
S1 W1 N1 N2 -134.1(6) . . . . ?
N3 W1 N1 N2 35.0(6) . . . . ?
S2 W1 N1 N2 -5.2(10) . . . . ?
N5 W1 N1 N2 -47.8(6) . . . . ?
Cu1 W1 N1 N2 117.2(6) . . . . ?
Cu3 W1 N1 N2 173.3(6) . . . . ?
Cu2 W1 N1 N2 -131.5(5) . . . . ?
C3 C4 N2 N1 0.7(10) . . . . ?
C5 C4 N2 N1 178.4(8) . . . . ?
C3 C4 N2 B1 170.7(8) . . . . ?
C5 C4 N2 B1 -11.6(14) . . . . ?
C2 N1 N2 C4 -0.4(9) . . . . ?
W1 N1 N2 C4 -176.2(5) . . . . ?
C2 N1 N2 B1 -171.4(7) . . . . ?
W1 N1 N2 B1 12.9(10) . . . . ?
C8 C7 N3 N4 -1.5(11) . . . . ?
C6 C7 N3 N4 177.8(10) . . . . ?
C8 C7 N3 W1 168.8(7) . . . . ?
C6 C7 N3 W1 -12.0(15) . . . . ?
N1 W1 N3 C7 140.6(9) . . . . ?
S3 W1 N3 C7 53.1(8) . . . . ?
S1 W1 N3 C7 -178.8(6) . . . . ?
S2 W1 N3 C7 -52.0(8) . . . . ?
N5 W1 N3 C7 -139.1(9) . . . . ?
Cu1 W1 N3 C7 0.5(8) . . . . ?
Cu3 W1 N3 C7 55.0(9) . . . . ?
Cu2 W1 N3 C7 -52.2(9) . . . . ?
N1 W1 N3 N4 -50.3(6) . . . . ?
S3 W1 N3 N4 -137.8(6) . . . . ?
S1 W1 N3 N4 -9.7(12) . . . . ?
S2 W1 N3 N4 117.1(6) . . . . ?
N5 W1 N3 N4 30.0(6) . . . . ?
Cu1 W1 N3 N4 169.6(6) . . . . ?
Cu3 W1 N3 N4 -135.9(5) . . . . ?
Cu2 W1 N3 N4 116.9(6) . . . . ?
C8 C9 N4 N3 -0.1(10) . . . . ?
C10 C9 N4 N3 177.3(9) . . . . ?
C8 C9 N4 B1 171.7(8) . . . . ?
C10 C9 N4 B1 -10.8(14) . . . . ?
C7 N3 N4 C9 1.0(10) . . . . ?
W1 N3 N4 C9 -170.8(6) . . . . ?
C7 N3 N4 B1 -171.5(8) . . . . ?
W1 N3 N4 B1 16.7(10) . . . . ?
C13 C12 N5 N6 0.5(10) . . . . ?
C11 C12 N5 N6 177.6(9) . . . . ?
C13 C12 N5 W1 173.1(6) . . . . ?
C11 C12 N5 W1 -9.8(14) . . . . ?
N1 W1 N5 N6 36.8(6) . . . . ?
S3 W1 N5 N6 -0.5(11) . . . . ?
S1 W1 N5 N6 125.8(6) . . . . ?
N3 W1 N5 N6 -43.5(6) . . . . ?
S2 W1 N5 N6 -130.0(6) . . . . ?
Cu1 W1 N5 N6 -128.3(5) . . . . ?
Cu3 W1 N5 N6 122.3(5) . . . . ?
Cu2 W1 N5 N6 177.9(6) . . . . ?
N1 W1 N5 C12 -134.8(8) . . . . ?
S3 W1 N5 C12 -172.1(5) . . . . ?
S1 W1 N5 C12 -45.8(8) . . . . ?
N3 W1 N5 C12 144.9(8) . . . . ?
S2 W1 N5 C12 58.4(8) . . . . ?
Cu1 W1 N5 C12 60.1(9) . . . . ?
Cu3 W1 N5 C12 -49.3(9) . . . . ?
Cu2 W1 N5 C12 6.3(8) . . . . ?
C13 C14 N6 N5 -1.5(10) . . . . ?
C15 C14 N6 N5 -179.8(8) . . . . ?
C13 C14 N6 B1 176.6(9) . . . . ?
C15 C14 N6 B1 -1.7(14) . . . . ?
C12 N5 N6 C14 0.6(9) . . . . ?
W1 N5 N6 C14 -173.1(6) . . . . ?
C12 N5 N6 B1 -177.6(8) . . . . ?
W1 N5 N6 B1 8.7(10) . . . . ?
C20 C21 N7 C17 1.4(15) . . . . ?
C20 C21 N7 Cu1 -177.2(8) . . . . ?
C18 C17 N7 C21 -0.9(15) . . . . ?
C16 C17 N7 C21 175.9(11) . . . . ?
C18 C17 N7 Cu1 177.6(8) . . . . ?
C16 C17 N7 Cu1 -5.6(15) . . . . ?
S3 Cu1 N7 C21 21.4(8) . . . . ?
S2 Cu1 N7 C21 160.0(6) . . . . ?
Br1 Cu1 N7 C21 -86.7(7) . . . . ?
W1 Cu1 N7 C21 76.0(10) . . . . ?
Cu2 Cu1 N7 C21 -130.1(6) . . . . ?
Cu3 Cu1 N7 C21 -36.5(8) . . . . ?
S3 Cu1 N7 C17 -157.1(7) . . . . ?
S2 Cu1 N7 C17 -18.5(9) . . . . ?
Br1 Cu1 N7 C17 94.8(8) . . . . ?
W1 Cu1 N7 C17 -102.5(10) . . . . ?
Cu2 Cu1 N7 C17 51.4(9) . . . . ?
Cu3 Cu1 N7 C17 145.0(7) . . . . ?
C24 C23 N8 C27 -0.9(15) . . . . ?
C22 C23 N8 C27 177.7(10) . . . . ?
C24 C23 N8 Cu2 173.6(8) . . . . ?
C22 C23 N8 Cu2 -7.9(13) . . . . ?
C26 C27 N8 C23 2.0(16) . . . . ?
C26 C27 N8 Cu2 -172.7(9) . . . . ?
S1 Cu2 N8 C23 -39.0(9) . . . . ?
S2 Cu2 N8 C23 -174.7(7) . . . . ?
W1 Cu2 N8 C23 -108.9(8) . . . . ?
Br1 Cu2 N8 C23 73.7(8) . . . . ?
Cu1 Cu2 N8 C23 122.7(7) . . . . ?
Cu3 Cu2 N8 C23 24.6(10) . . . . ?
S1 Cu2 N8 C27 135.6(7) . . . . ?
S2 Cu2 N8 C27 -0.2(8) . . . . ?
W1 Cu2 N8 C27 65.7(10) . . . . ?
Br1 Cu2 N8 C27 -111.8(7) . . . . ?
Cu1 Cu2 N8 C27 -62.7(8) . . . . ?
Cu3 Cu2 N8 C27 -160.9(6) . . . . ?
C32 C33 N9 C29 -0.3(17) . . . . ?
C32 C33 N9 Cu3 -174.9(10) . . . . ?
C30 C29 N9 C33 -1.0(16) . . . . ?
C28 C29 N9 C33 174.6(10) . . . . ?
C30 C29 N9 Cu3 173.0(9) . . . . ?
C28 C29 N9 Cu3 -11.4(14) . . . . ?
S3 Cu3 N9 C33 169.5(7) . . . . ?
S1 Cu3 N9 C33 30.8(8) . . . . ?
W1 Cu3 N9 C33 84.5(10) . . . . ?
Br1 Cu3 N9 C33 -78.5(8) . . . . ?
Cu1 Cu3 N9 C33 -119.8(7) . . . . ?
Cu2 Cu3 N9 C33 -26.9(9) . . . . ?
S3 Cu3 N9 C29 -4.6(9) . . . . ?
S1 Cu3 N9 C29 -143.3(7) . . . . ?
W1 Cu3 N9 C29 -89.6(10) . . . . ?
Br1 Cu3 N9 C29 107.4(8) . . . . ?
Cu1 Cu3 N9 C29 66.1(9) . . . . ?
Cu2 Cu3 N9 C29 159.0(7) . . . . ?
F2 F3 P1 F4 -178.7(11) . . . . ?
F2 F3 P1 F1A 30(2) . . . . ?
F2 F3 P1 F5 90.4(9) . . . . ?
F2 F3 P1 F6 -90.0(8) . . . . ?
F2 F3 P1 F3A -168(2) . . . . ?
F2 F3 P1 F1 -43(7) . . . . ?
F2 F3 P1 F4A 176.5(11) . . . . ?
F2 F3 P1 F2A -4.5(12) . . . . ?
F2A F1A P1 F4 171.9(11) . . . . ?
F2A F1A P1 F3 -39(2) . . . . ?
F2A F1A P1 F2 -12.7(12) . . . . ?
F2A F1A P1 F5 -100.7(10) . . . . ?
F2A F1A P1 F6 78.5(9) . . . . ?
F2A F1A P1 F3A -137(5) . . . . ?
F2A F1A P1 F1 127(2) . . . . ?
F2A F1A P1 F4A 170.0(13) . . . . ?
F3 F2 P1 F4 3(3) . . . . ?
F3 F2 P1 F1A -165.3(11) . . . . ?
F3 F2 P1 F5 -86.4(9) . . . . ?
F3 F2 P1 F6 91.1(8) . . . . ?
F3 F2 P1 F3A 6.7(11) . . . . ?
F3 F2 P1 F1 174.6(10) . . . . ?
F3 F2 P1 F4A -108(19) . . . . ?
F3 F2 P1 F2A 171(2) . . . . ?
F1A F2A P1 F4 -59(6) . . . . ?
F1A F2A P1 F3 161.5(11) . . . . ?
F1A F2A P1 F2 153(2) . . . . ?
F1A F2A P1 F5 75.5(10) . . . . ?
F1A F2A P1 F6 -107.2(10) . . . . ?
F1A F2A P1 F3A 172.2(11) . . . . ?
F1A F2A P1 F1 -23.0(10) . . . . ?
F1A F2A P1 F4A -20(2) . . . . ?
C4 N2 B1 N6 -118.0(10) . . . . ?
N1 N2 B1 N6 51.3(10) . . . . ?
C4 N2 B1 N4 124.4(9) . . . . ?
N1 N2 B1 N4 -66.4(10) . . . . ?
C14 N6 B1 N2 118.1(9) . . . . ?
N5 N6 B1 N2 -64.0(10) . . . . ?
C14 N6 B1 N4 -124.3(9) . . . . ?
N5 N6 B1 N4 53.6(10) . . . . ?
C9 N4 B1 N2 -122.6(9) . . . . ?
N3 N4 B1 N2 48.5(11) . . . . ?
C9 N4 B1 N6 119.2(9) . . . . ?
N3 N4 B1 N6 -69.7(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16 H16B F3 0.97 2.44 3.39(2) 167.8 2_767
C24 H24 F3 0.94 2.50 3.30(2) 142.7 2_667
C1 H1B S1 0.97 2.85 3.480(11) 123.1 .
C6 H6A S3 0.97 2.82 3.397(11) 118.8 .
C11 H11B S1 0.97 2.79 3.478(10) 128.7 .
C28 H28A S3 0.97 2.66 3.559(11) 154.5 .

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         1.068
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.226

#===END

#==========================================================================
data_2
_database_code_depnum_ccdc_archive 'CCDC 807854'
#TrackingRef '- JPLangCIF.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H52 B2 Br4 Cl0 Cu6 N16 O S6 W2'
_chemical_formula_weight         2031.52

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'
B B 0.0013 0.0007 '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'
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'
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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.757(3)
_cell_length_b                   14.240(3)
_cell_length_c                   16.838(3)
_cell_angle_alpha                89.80(3)
_cell_angle_beta                 82.28(3)
_cell_angle_gamma                82.73(3)
_cell_volume                     3006.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    12393
_cell_measurement_theta_min      3.0187
_cell_measurement_theta_max      27.5787

_exptl_crystal_description       Prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1936
_exptl_absorpt_coefficient_mu    8.801
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2720
_exptl_absorpt_correction_T_max  0.5395
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication.'
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(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  'Rigaku Mercury'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            23535
_diffrn_reflns_av_R_equivalents  0.1179
_diffrn_reflns_av_sigmaI/netI    0.1755
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         25.05
_reflns_number_total             10523
_reflns_number_gt                6675
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.1000P)^2^+0.0000P] 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_number_reflns         10523
_refine_ls_number_parameters     688
_refine_ls_number_restraints     348
_refine_ls_R_factor_all          0.1800
_refine_ls_R_factor_gt           0.1191
_refine_ls_wR_factor_ref         0.2799
_refine_ls_wR_factor_gt          0.2408
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_restrained_S_all      1.169
_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
W1 W 0.75220(7) 1.22195(7) -0.30838(6) 0.0287(3) Uani 1 1 d . . .
W2 W 0.37094(8) 1.26522(7) 0.20942(6) 0.0325(3) Uani 1 1 d . . .
Br1 Br 0.7054(2) 1.3885(3) 0.1072(2) 0.0646(9) Uani 1 1 d . . .
Br2 Br 0.6779(3) 1.2317(2) 0.3582(2) 0.0642(9) Uani 1 1 d . . .
Br3 Br 0.6969(2) 1.0507(2) 0.11427(19) 0.0579(8) Uani 1 1 d . . .
Br4 Br 0.4304(2) 1.2531(2) -0.36123(17) 0.0492(7) Uani 1 1 d . . .
S1 S 0.4620(5) 1.2520(5) 0.0816(4) 0.0360(15) Uani 1 1 d . . .
S2 S 0.4367(5) 1.1295(5) 0.2726(4) 0.0371(15) Uani 1 1 d . . .
S3 S 0.4428(5) 1.3856(5) 0.2680(4) 0.0409(16) Uani 1 1 d . . .
S4 S 0.7459(5) 1.2226(5) -0.4458(4) 0.0366(15) Uani 1 1 d . . .
S5 S 0.6533(5) 1.1042(5) -0.2613(4) 0.0367(15) Uani 1 1 d . . .
S6 S 0.6495(5) 1.3610(5) -0.2618(4) 0.0355(15) Uani 1 1 d . . .
Cu1 Cu 0.6198(2) 1.1379(2) -0.38627(18) 0.0392(8) Uani 1 1 d . . .
Cu2 Cu 0.5489(2) 1.2442(2) -0.24181(19) 0.0394(8) Uani 1 1 d . . .
Cu3 Cu 0.6186(2) 1.3334(2) -0.38732(18) 0.0415(8) Uani 1 1 d . . .
Cu4 Cu 0.5446(2) 1.3413(2) 0.15377(19) 0.0419(8) Uani 1 1 d . . .
Cu5 Cu 0.5409(2) 1.1432(2) 0.15709(19) 0.0415(8) Uani 1 1 d . . .
Cu6 Cu 0.5265(2) 1.2461(2) 0.30001(19) 0.0418(8) Uani 1 1 d . . .
B1 B 1.007(2) 1.192(2) -0.259(2) 0.046(2) Uani 1 1 d U . .
B2 B 0.104(2) 1.297(2) 0.2250(17) 0.040(2) Uani 1 1 d U . .
N1 N 0.9822(16) 1.2852(16) -0.3053(14) 0.046(2) Uani 1 1 d U . .
N2 N 0.8886(15) 1.3100(16) -0.3338(14) 0.044(3) Uani 1 1 d U . .
N3 N 0.9241(16) 1.1971(16) -0.1858(13) 0.046(2) Uani 1 1 d U . .
N4 N 0.8187(15) 1.2157(16) -0.1910(13) 0.043(3) Uani 1 1 d U . .
N5 N 0.9848(16) 1.1147(16) -0.3119(13) 0.045(3) Uani 1 1 d U . .
N6 N 0.8936(16) 1.1041(16) -0.3367(13) 0.044(3) Uani 1 1 d U . .
N7 N 0.1351(16) 1.2959(15) 0.3067(12) 0.039(2) Uani 1 1 d U . .
N8 N 0.2418(16) 1.2853(15) 0.3154(12) 0.040(3) Uani 1 1 d U . .
N9 N 0.1466(16) 1.2045(16) 0.1798(12) 0.041(2) Uani 1 1 d U . .
N10 N 0.2566(16) 1.1763(16) 0.1636(12) 0.040(3) Uani 1 1 d U . .
N11 N 0.1477(16) 1.3765(16) 0.1746(12) 0.042(2) Uani 1 1 d U . .
N12 N 0.2579(16) 1.3788(16) 0.1627(12) 0.041(3) Uani 1 1 d U . .
N14 N 0.4212(14) 1.2626(17) -0.1557(12) 0.044(3) Uani 1 1 d U . .
N15 N 0.2461(15) 1.2886(18) -0.0407(13) 0.047(3) Uani 1 1 d U . .
N16 N 0.5518(16) 1.0530(15) -0.4512(13) 0.043(4) Uani 1 1 d U . .
N17 N 0.5503(17) 1.4345(15) -0.4536(11) 0.041(4) Uani 1 1 d U . .
C1 C 1.161(2) 1.349(2) -0.3062(19) 0.057(5) Uani 1 1 d U . .
H1A H 1.1606 1.3715 -0.2518 0.086 Uiso 1 1 calc R . .
H1B H 1.2011 1.3876 -0.3434 0.086 Uiso 1 1 calc R . .
H1C H 1.1931 1.2837 -0.3114 0.086 Uiso 1 1 calc R . .
C2 C 1.048(2) 1.356(2) -0.3246(18) 0.048(3) Uani 1 1 d U . .
C3 C 0.995(2) 1.426(2) -0.3635(17) 0.049(3) Uani 1 1 d U . .
H3 H 1.0203 1.4816 -0.3833 0.058 Uiso 1 1 calc R . .
C4 C 0.895(2) 1.397(2) -0.3686(17) 0.047(3) Uani 1 1 d U . .
C5 C 0.809(2) 1.453(2) -0.4115(18) 0.053(5) Uani 1 1 d U . .
H5A H 0.7627 1.4956 -0.3735 0.079 Uiso 1 1 calc R . .
H5B H 0.7681 1.4097 -0.4340 0.079 Uiso 1 1 calc R . .
H5C H 0.8431 1.4896 -0.4542 0.079 Uiso 1 1 calc R . .
C6 C 1.051(2) 1.163(2) -0.0875(16) 0.051(5) Uani 1 1 d U . .
H6A H 1.1003 1.1963 -0.1222 0.076 Uiso 1 1 calc R . .
H6B H 1.0730 1.0951 -0.0934 0.076 Uiso 1 1 calc R . .
H6C H 1.0509 1.1819 -0.0322 0.076 Uiso 1 1 calc R . .
C7 C 0.942(2) 1.186(2) -0.1100(17) 0.047(3) Uani 1 1 d U . .
C8 C 0.8458(19) 1.197(2) -0.0597(17) 0.047(3) Uani 1 1 d U . .
H8 H 0.8334 1.1934 -0.0035 0.056 Uiso 1 1 calc R . .
C9 C 0.7720(19) 1.217(2) -0.1140(16) 0.044(3) Uani 1 1 d U . .
C10 C 0.6501(18) 1.235(2) -0.0856(15) 0.046(5) Uani 1 1 d U . .
H10A H 0.6168 1.1808 -0.0998 0.069 Uiso 1 1 calc R . .
H10B H 0.6196 1.2910 -0.1112 0.069 Uiso 1 1 calc R . .
H10C H 0.6377 1.2442 -0.0279 0.069 Uiso 1 1 calc R . .
C11 C 1.177(2) 1.032(2) -0.3233(18) 0.052(5) Uani 1 1 d U . .
H11A H 1.2190 0.9762 -0.3488 0.078 Uiso 1 1 calc R . .
H11B H 1.1791 1.0299 -0.2660 0.078 Uiso 1 1 calc R . .
H11C H 1.2066 1.0882 -0.3446 0.078 Uiso 1 1 calc R . .
C12 C 1.066(2) 1.036(2) -0.3394(17) 0.047(3) Uani 1 1 d U . .
C13 C 1.009(2) 0.977(2) -0.3803(17) 0.048(3) Uani 1 1 d U . .
H13 H 1.0369 0.9178 -0.4043 0.058 Uiso 1 1 calc R . .
C14 C 0.907(2) 1.021(2) -0.3785(17) 0.047(3) Uani 1 1 d U . .
C15 C 0.818(2) 0.9806(19) -0.4131(17) 0.049(5) Uani 1 1 d U . .
H15A H 0.7661 0.9627 -0.3698 0.074 Uiso 1 1 calc R . .
H15B H 0.8472 0.9254 -0.4460 0.074 Uiso 1 1 calc R . .
H15C H 0.7826 1.0280 -0.4456 0.074 Uiso 1 1 calc R . .
C16 C -0.0485(19) 1.311(2) 0.3857(16) 0.047(5) Uani 1 1 d U . .
H16A H -0.0717 1.3663 0.3556 0.070 Uiso 1 1 calc R . .
H16B H -0.0770 1.3210 0.4419 0.070 Uiso 1 1 calc R . .
H16C H -0.0743 1.2559 0.3653 0.070 Uiso 1 1 calc R . .
C17 C 0.074(2) 1.2954(19) 0.3768(15) 0.040(3) Uani 1 1 d U . .
C18 C 0.1368(19) 1.2923(19) 0.4340(16) 0.042(3) Uani 1 1 d U . .
H18 H 0.1141 1.2964 0.4895 0.050 Uiso 1 1 calc R . .
C19 C 0.239(2) 1.2824(19) 0.3981(15) 0.043(3) Uani 1 1 d U . .
C20 C 0.338(2) 1.274(2) 0.4396(15) 0.047(5) Uani 1 1 d U . .
H20A H 0.3267 1.3168 0.4852 0.071 Uiso 1 1 calc R . .
H20B H 0.3981 1.2894 0.4022 0.071 Uiso 1 1 calc R . .
H20C H 0.3536 1.2092 0.4577 0.071 Uiso 1 1 calc R . .
C21 C -0.017(2) 1.135(2) 0.1622(17) 0.053(5) Uani 1 1 d U . .
H21A H -0.0454 1.1272 0.2178 0.079 Uiso 1 1 calc R . .
H21B H -0.0306 1.0830 0.1302 0.079 Uiso 1 1 calc R . .
H21C H -0.0509 1.1943 0.1428 0.079 Uiso 1 1 calc R . .
C22 C 0.098(2) 1.138(2) 0.1558(15) 0.045(3) Uani 1 1 d U . .
C23 C 0.170(2) 1.065(2) 0.1182(15) 0.043(3) Uani 1 1 d U . .
H23 H 0.1544 1.0112 0.0926 0.051 Uiso 1 1 calc R . .
C24 C 0.268(2) 1.090(2) 0.1265(15) 0.041(3) Uani 1 1 d U . .
C25 C 0.3755(18) 1.0365(19) 0.0889(14) 0.040(4) Uani 1 1 d U . .
H25A H 0.4173 1.0804 0.0590 0.060 Uiso 1 1 calc R . .
H25B H 0.3632 0.9870 0.0531 0.060 Uiso 1 1 calc R . .
H25C H 0.4137 1.0085 0.1310 0.060 Uiso 1 1 calc R . .
C26 C -0.020(2) 1.474(2) 0.1439(17) 0.057(5) Uani 1 1 d U . .
H26A H -0.0371 1.4906 0.0908 0.085 Uiso 1 1 calc R . .
H26B H -0.0465 1.5265 0.1807 0.085 Uiso 1 1 calc R . .
H26C H -0.0540 1.4188 0.1620 0.085 Uiso 1 1 calc R . .
C27 C 0.098(2) 1.452(2) 0.1414(15) 0.045(3) Uani 1 1 d U . .
C28 C 0.176(2) 1.505(2) 0.1059(15) 0.045(3) Uani 1 1 d U . .
H28 H 0.1649 1.5636 0.0798 0.054 Uiso 1 1 calc R . .
C29 C 0.276(2) 1.455(2) 0.1174(15) 0.043(3) Uani 1 1 d U . .
C30 C 0.3778(19) 1.490(2) 0.0878(15) 0.046(5) Uani 1 1 d U . .
H30A H 0.4169 1.4974 0.1325 0.069 Uiso 1 1 calc R . .
H30B H 0.3636 1.5503 0.0622 0.069 Uiso 1 1 calc R . .
H30C H 0.4198 1.4447 0.0494 0.069 Uiso 1 1 calc R . .
C31 C 0.3838(17) 1.190(2) -0.1188(14) 0.043(3) Uani 1 1 d U . .
H31 H 0.4187 1.1290 -0.1309 0.052 Uiso 1 1 calc R . .
C32 C 0.2938(17) 1.203(2) -0.0622(15) 0.044(3) Uani 1 1 d U . .
H32 H 0.2661 1.1498 -0.0388 0.053 Uiso 1 1 calc R . .
C33 C 0.2931(18) 1.358(2) -0.0774(15) 0.048(3) Uani 1 1 d U . .
H33 H 0.2650 1.4198 -0.0608 0.057 Uiso 1 1 calc R . .
C34 C 0.3711(18) 1.349(2) -0.1320(15) 0.046(3) Uani 1 1 d U . .
H34 H 0.3947 1.4034 -0.1566 0.055 Uiso 1 1 calc R . .
C35 C 0.4652(19) 1.0158(19) -0.4251(17) 0.043(4) Uani 1 1 d U . .
H35 H 0.4361 1.0252 -0.3710 0.052 Uiso 1 1 calc R . .
C36 C 0.584(2) 1.0356(19) -0.5276(16) 0.043(4) Uani 1 1 d U . .
H36 H 0.6458 1.0605 -0.5510 0.051 Uiso 1 1 calc R . .
C37 C 0.458(2) 1.4863(19) -0.4283(14) 0.042(4) Uani 1 1 d U . .
H37 H 0.4256 1.4768 -0.3759 0.050 Uiso 1 1 calc R . .
C38 C 0.590(2) 1.4509(19) -0.5286(14) 0.042(4) Uani 1 1 d U . .
H38 H 0.6545 1.4160 -0.5511 0.050 Uiso 1 1 calc R . .
O1 O 0.743(3) 0.439(2) 0.2911(19) 0.138(13) Uani 1 1 d . . .

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
W1 0.0287(5) 0.0290(6) 0.0285(5) -0.0007(4) -0.0047(4) -0.0032(4)
W2 0.0364(6) 0.0331(6) 0.0277(5) -0.0001(4) -0.0042(4) -0.0042(4)
Br1 0.0561(19) 0.071(2) 0.068(2) 0.0072(18) -0.0004(16) -0.0218(16)
Br2 0.070(2) 0.062(2) 0.067(2) 0.0062(17) -0.0322(17) -0.0131(16)
Br3 0.0533(18) 0.055(2) 0.062(2) -0.0124(16) -0.0096(15) 0.0087(14)
Br4 0.0420(15) 0.057(2) 0.0500(17) 0.0011(14) -0.0159(13) -0.0025(13)
S1 0.043(4) 0.037(4) 0.027(3) 0.000(3) 0.000(3) -0.007(3)
S2 0.054(4) 0.035(4) 0.024(3) 0.001(3) -0.011(3) -0.010(3)
S3 0.048(4) 0.040(4) 0.034(4) -0.002(3) -0.007(3) -0.001(3)
S4 0.050(4) 0.032(4) 0.025(3) -0.001(3) 0.005(3) -0.006(3)
S5 0.045(4) 0.031(4) 0.034(3) 0.008(3) -0.001(3) -0.009(3)
S6 0.040(3) 0.034(4) 0.032(3) -0.001(3) -0.006(3) -0.001(3)
Cu1 0.0463(18) 0.041(2) 0.0333(17) -0.0045(15) -0.0103(14) -0.0111(14)
Cu2 0.0356(17) 0.042(2) 0.0396(18) 0.0009(15) -0.0013(14) -0.0042(14)
Cu3 0.051(2) 0.038(2) 0.0337(17) 0.0051(15) -0.0090(14) 0.0049(15)
Cu4 0.0430(18) 0.042(2) 0.0421(19) 0.0029(16) -0.0039(15) -0.0108(15)
Cu5 0.0472(19) 0.0334(19) 0.0421(18) -0.0011(15) -0.0052(15) 0.0012(14)
Cu6 0.0493(19) 0.039(2) 0.0404(18) 0.0012(15) -0.0156(15) -0.0080(15)
B1 0.037(4) 0.047(5) 0.054(5) -0.005(4) -0.008(4) 0.001(4)
B2 0.047(5) 0.041(5) 0.031(4) 0.007(4) -0.004(4) -0.005(4)
N1 0.036(5) 0.042(5) 0.059(5) -0.009(5) -0.005(4) -0.004(4)
N2 0.035(5) 0.038(6) 0.059(6) -0.009(5) -0.006(5) -0.009(5)
N3 0.035(5) 0.053(5) 0.050(5) -0.005(5) -0.013(4) 0.003(4)
N4 0.034(5) 0.053(6) 0.044(6) -0.005(5) -0.018(5) 0.003(5)
N5 0.036(5) 0.045(5) 0.053(5) -0.002(5) -0.007(4) 0.002(4)
N6 0.037(5) 0.042(6) 0.052(6) 0.001(5) -0.009(5) 0.004(5)
N7 0.046(5) 0.039(5) 0.032(5) 0.008(4) -0.003(4) -0.004(4)
N8 0.047(5) 0.041(6) 0.031(5) 0.009(5) -0.005(5) -0.004(5)
N9 0.049(5) 0.042(5) 0.032(5) 0.006(4) -0.004(4) -0.010(4)
N10 0.049(5) 0.044(6) 0.030(5) 0.005(5) -0.007(5) -0.009(5)
N11 0.048(5) 0.043(5) 0.033(5) 0.007(4) -0.003(4) -0.001(4)
N12 0.046(5) 0.042(6) 0.034(5) 0.006(5) -0.002(5) -0.001(5)
N14 0.022(6) 0.069(9) 0.035(7) -0.006(6) 0.013(5) -0.001(5)
N15 0.025(6) 0.074(9) 0.038(7) -0.006(6) 0.010(5) -0.004(5)
N16 0.039(8) 0.038(9) 0.048(9) 0.001(8) 0.003(7) -0.007(7)
N17 0.060(10) 0.043(9) 0.018(6) 0.001(7) -0.010(6) 0.008(7)
C1 0.041(9) 0.052(10) 0.078(10) -0.006(10) -0.001(9) -0.009(9)
C2 0.037(5) 0.042(6) 0.065(6) -0.009(5) -0.001(5) -0.006(5)
C3 0.038(6) 0.041(6) 0.065(7) -0.007(6) 0.001(5) -0.006(5)
C4 0.038(6) 0.039(6) 0.062(6) -0.008(6) -0.002(5) -0.005(5)
C5 0.043(9) 0.046(10) 0.066(10) -0.005(9) 0.008(9) -0.006(9)
C6 0.044(9) 0.062(10) 0.049(9) -0.007(9) -0.020(8) -0.005(9)
C7 0.038(5) 0.057(6) 0.049(6) -0.006(5) -0.015(5) 0.001(5)
C8 0.038(6) 0.058(7) 0.046(6) -0.004(6) -0.017(5) 0.002(5)
C9 0.036(5) 0.056(6) 0.042(6) -0.005(6) -0.017(5) 0.001(5)
C10 0.039(9) 0.062(10) 0.036(9) -0.012(9) -0.011(8) 0.001(9)
C11 0.044(9) 0.047(10) 0.063(10) 0.005(9) -0.005(9) 0.000(9)
C12 0.039(5) 0.046(6) 0.056(6) 0.001(5) -0.006(5) 0.002(5)
C13 0.040(6) 0.045(6) 0.056(6) 0.000(6) -0.004(5) 0.005(5)
C14 0.039(6) 0.044(6) 0.054(6) 0.000(5) -0.006(5) 0.004(5)
C15 0.048(9) 0.038(10) 0.055(10) -0.010(9) 0.004(9) 0.008(9)
C16 0.051(9) 0.043(10) 0.041(9) 0.006(9) 0.004(8) -0.001(9)
C17 0.046(5) 0.039(6) 0.035(5) 0.006(5) -0.001(5) -0.005(5)
C18 0.047(6) 0.041(6) 0.036(6) 0.006(5) -0.001(5) -0.005(5)
C19 0.049(6) 0.043(6) 0.035(5) 0.007(5) -0.002(5) -0.005(5)
C20 0.053(10) 0.052(10) 0.035(9) 0.004(9) 0.000(8) -0.003(9)
C21 0.060(10) 0.054(10) 0.048(10) -0.005(9) -0.008(9) -0.021(9)
C22 0.052(6) 0.046(6) 0.037(5) 0.004(5) -0.004(5) -0.012(5)
C23 0.052(6) 0.045(6) 0.033(6) 0.005(5) -0.007(5) -0.013(5)
C24 0.050(6) 0.045(6) 0.030(6) 0.004(5) -0.008(5) -0.011(5)
C25 0.044(9) 0.051(10) 0.026(9) -0.004(8) -0.012(8) -0.005(8)
C26 0.061(10) 0.056(10) 0.049(10) 0.010(9) -0.003(9) 0.001(9)
C27 0.049(6) 0.047(6) 0.037(6) 0.005(5) -0.003(5) 0.000(5)
C28 0.049(6) 0.046(6) 0.037(6) 0.005(5) -0.003(5) 0.001(5)
C29 0.047(6) 0.045(6) 0.035(6) 0.003(5) -0.004(5) 0.001(5)
C30 0.049(9) 0.049(10) 0.037(9) 0.002(9) -0.006(8) 0.006(9)
C31 0.022(6) 0.068(9) 0.035(7) -0.007(6) 0.012(5) -0.002(6)
C32 0.022(6) 0.071(9) 0.036(7) -0.008(6) 0.009(5) -0.004(6)
C33 0.026(6) 0.073(9) 0.040(7) -0.007(6) 0.010(5) -0.004(6)
C34 0.024(6) 0.071(9) 0.037(7) -0.008(6) 0.011(5) -0.002(6)
C35 0.039(9) 0.039(10) 0.050(10) 0.000(8) 0.004(8) -0.006(7)
C36 0.040(9) 0.039(10) 0.049(9) 0.001(8) 0.004(8) -0.010(7)
C37 0.060(10) 0.044(10) 0.018(7) 0.004(7) -0.009(7) 0.008(7)
C38 0.059(10) 0.042(10) 0.020(7) 0.002(7) -0.007(7) 0.010(8)
O1 0.21(3) 0.09(2) 0.12(3) -0.01(2) 0.01(2) -0.07(2)

_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
W1 N4 2.25(2) . ?
W1 N2 2.26(2) . ?
W1 S5 2.299(6) . ?
W1 N6 2.30(2) . ?
W1 S6 2.309(6) . ?
W1 S4 2.325(6) . ?
W1 Cu2 2.664(3) . ?
W1 Cu3 2.664(3) . ?
W1 Cu1 2.669(3) . ?
W2 N12 2.24(2) . ?
W2 N8 2.25(2) . ?
W2 N10 2.26(2) . ?
W2 S1 2.300(6) . ?
W2 S2 2.320(7) . ?
W2 S3 2.326(7) . ?
W2 Cu4 2.646(3) . ?
W2 Cu6 2.648(3) . ?
W2 Cu5 2.654(3) . ?
Br1 Cu4 2.278(4) . ?
Br2 Cu6 2.267(4) . ?
Br3 Cu5 2.274(4) . ?
Br4 Cu2 2.666(4) . ?
Br4 Cu1 2.726(4) . ?
Br4 Cu3 2.770(4) . ?
S1 Cu4 2.213(7) . ?
S1 Cu5 2.229(7) . ?
S2 Cu6 2.217(7) . ?
S2 Cu5 2.226(7) . ?
S3 Cu4 2.218(7) . ?
S3 Cu6 2.234(8) . ?
S4 Cu3 2.242(7) . ?
S4 Cu1 2.257(7) . ?
S5 Cu1 2.241(7) . ?
S5 Cu2 2.252(7) . ?
S6 Cu2 2.224(7) . ?
S6 Cu3 2.247(7) . ?
Cu1 N16 1.99(2) . ?
Cu1 Cu3 2.782(5) . ?
Cu1 Cu2 2.848(4) . ?
Cu2 N14 2.022(18) . ?
Cu2 Cu3 2.844(5) . ?
Cu3 N17 2.00(2) . ?
Cu4 Cu6 2.803(5) . ?
Cu4 Cu5 2.828(5) . ?
Cu5 Cu6 2.795(5) . ?
B1 N5 1.49(4) . ?
B1 N3 1.51(4) . ?
B1 N1 1.55(4) . ?
B2 N7 1.48(3) . ?
B2 N9 1.53(4) . ?
B2 N11 1.53(4) . ?
N1 N2 1.35(3) . ?
N1 C2 1.41(3) . ?
N2 C4 1.37(3) . ?
N3 C7 1.33(3) . ?
N3 N4 1.35(3) . ?
N4 C9 1.35(3) . ?
N5 N6 1.31(3) . ?
N5 C12 1.46(3) . ?
N6 C14 1.36(3) . ?
N7 C17 1.32(3) . ?
N7 N8 1.38(3) . ?
N8 C19 1.39(3) . ?
N9 C22 1.29(3) . ?
N9 N10 1.40(3) . ?
N10 C24 1.37(3) . ?
N11 C27 1.34(3) . ?
N11 N12 1.40(3) . ?
N12 C29 1.35(3) . ?
N14 C31 1.31(3) . ?
N14 C34 1.35(3) . ?
N15 C32 1.32(3) . ?
N15 C33 1.32(3) . ?
N16 C35 1.31(3) . ?
N16 C36 1.31(3) . ?
N17 C37 1.32(3) . ?
N17 C38 1.33(3) . ?
C1 C2 1.50(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 C3 1.34(4) . ?
C3 C4 1.40(3) . ?
C3 H3 0.9400 . ?
C4 C5 1.54(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.49(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 C8 1.38(4) . ?
C8 C9 1.40(3) . ?
C8 H8 0.9400 . ?
C9 C10 1.55(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.47(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 C13 1.42(4) . ?
C13 C14 1.38(3) . ?
C13 H13 0.9400 . ?
C14 C15 1.52(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 C17 1.54(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 C18 1.33(3) . ?
C18 C19 1.35(3) . ?
C18 H18 0.9400 . ?
C19 C20 1.52(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 C22 1.46(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 C23 1.39(4) . ?
C23 C24 1.36(3) . ?
C23 H23 0.9400 . ?
C24 C25 1.54(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 C27 1.50(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 C28 1.40(4) . ?
C28 C29 1.42(3) . ?
C28 H28 0.9400 . ?
C29 C30 1.47(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 C32 1.38(3) . ?
C31 H31 0.9400 . ?
C32 H32 0.9400 . ?
C33 C34 1.25(3) . ?
C33 H33 0.9400 . ?
C34 H34 0.9400 . ?
C35 C36 1.35(3) 2_674 ?
C35 H35 0.9400 . ?
C36 C35 1.35(3) 2_674 ?
C36 H36 0.9400 . ?
C37 C38 1.30(3) 2_684 ?
C37 H37 0.9400 . ?
C38 C37 1.30(3) 2_684 ?
C38 H38 0.9400 . ?

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
N4 W1 N2 78.1(8) . . ?
N4 W1 S5 87.5(6) . . ?
N2 W1 S5 161.6(6) . . ?
N4 W1 N6 79.4(7) . . ?
N2 W1 N6 79.6(8) . . ?
S5 W1 N6 86.6(6) . . ?
N4 W1 S6 87.3(6) . . ?
N2 W1 S6 86.1(6) . . ?
S5 W1 S6 104.8(2) . . ?
N6 W1 S6 162.2(6) . . ?
N4 W1 S4 160.2(5) . . ?
N2 W1 S4 86.7(6) . . ?
S5 W1 S4 104.4(2) . . ?
N6 W1 S4 85.5(6) . . ?
S6 W1 S4 104.4(2) . . ?
N4 W1 Cu2 94.8(5) . . ?
N2 W1 Cu2 138.5(5) . . ?
S5 W1 Cu2 53.36(18) . . ?
N6 W1 Cu2 139.9(6) . . ?
S6 W1 Cu2 52.54(18) . . ?
S4 W1 Cu2 104.93(17) . . ?
N4 W1 Cu3 140.3(5) . . ?
N2 W1 Cu3 95.2(6) . . ?
S5 W1 Cu3 103.22(18) . . ?
N6 W1 Cu3 138.4(6) . . ?
S6 W1 Cu3 53.13(17) . . ?
S4 W1 Cu3 52.87(17) . . ?
Cu2 W1 Cu3 64.51(10) . . ?
N4 W1 Cu1 140.5(6) . . ?
N2 W1 Cu1 139.9(6) . . ?
S5 W1 Cu1 52.99(17) . . ?
N6 W1 Cu1 94.9(5) . . ?
S6 W1 Cu1 102.85(17) . . ?
S4 W1 Cu1 53.19(17) . . ?
Cu2 W1 Cu1 64.57(10) . . ?
Cu3 W1 Cu1 62.88(11) . . ?
N12 W2 N8 79.9(7) . . ?
N12 W2 N10 79.8(8) . . ?
N8 W2 N10 82.2(7) . . ?
N12 W2 S1 87.0(5) . . ?
N8 W2 S1 163.7(5) . . ?
N10 W2 S1 86.0(5) . . ?
N12 W2 S2 161.5(6) . . ?
N8 W2 S2 86.1(6) . . ?
N10 W2 S2 86.4(6) . . ?
S1 W2 S2 104.3(2) . . ?
N12 W2 S3 87.1(6) . . ?
N8 W2 S3 85.3(6) . . ?
N10 W2 S3 163.3(6) . . ?
S1 W2 S3 103.8(2) . . ?
S2 W2 S3 103.9(2) . . ?
N12 W2 Cu4 94.9(6) . . ?
N8 W2 Cu4 137.8(5) . . ?
N10 W2 Cu4 138.5(5) . . ?
S1 W2 Cu4 52.58(18) . . ?
S2 W2 Cu4 103.53(18) . . ?
S3 W2 Cu4 52.50(18) . . ?
N12 W2 Cu6 139.9(6) . . ?
N8 W2 Cu6 93.4(5) . . ?
N10 W2 Cu6 138.9(5) . . ?
S1 W2 Cu6 102.79(18) . . ?
S2 W2 Cu6 52.50(17) . . ?
S3 W2 Cu6 52.88(18) . . ?
Cu4 W2 Cu6 63.93(10) . . ?
N12 W2 Cu5 139.8(5) . . ?
N8 W2 Cu5 138.8(5) . . ?
N10 W2 Cu5 93.4(5) . . ?
S1 W2 Cu5 52.89(18) . . ?
S2 W2 Cu5 52.65(18) . . ?
S3 W2 Cu5 103.37(18) . . ?
Cu4 W2 Cu5 64.48(11) . . ?
Cu6 W2 Cu5 63.63(10) . . ?
Cu2 Br4 Cu1 63.76(11) . . ?
Cu2 Br4 Cu3 63.04(11) . . ?
Cu1 Br4 Cu3 60.81(11) . . ?
Cu4 S1 Cu5 79.1(2) . . ?
Cu4 S1 W2 71.8(2) . . ?
Cu5 S1 W2 71.7(2) . . ?
Cu6 S2 Cu5 78.0(2) . . ?
Cu6 S2 W2 71.4(2) . . ?
Cu5 S2 W2 71.4(2) . . ?
Cu4 S3 Cu6 78.0(2) . . ?
Cu4 S3 W2 71.2(2) . . ?
Cu6 S3 W2 71.0(2) . . ?
Cu3 S4 Cu1 76.4(2) . . ?
Cu3 S4 W1 71.34(19) . . ?
Cu1 S4 W1 71.23(19) . . ?
Cu1 S5 Cu2 78.7(2) . . ?
Cu1 S5 W1 72.0(2) . . ?
Cu2 S5 W1 71.6(2) . . ?
Cu2 S6 Cu3 79.0(2) . . ?
Cu2 S6 W1 72.0(2) . . ?
Cu3 S6 W1 71.6(2) . . ?
N16 Cu1 S5 122.9(7) . . ?
N16 Cu1 S4 120.2(6) . . ?
S5 Cu1 S4 108.7(3) . . ?
N16 Cu1 W1 166.3(6) . . ?
S5 Cu1 W1 55.02(17) . . ?
S4 Cu1 W1 55.58(17) . . ?
N16 Cu1 Br4 88.6(6) . . ?
S5 Cu1 Br4 102.7(2) . . ?
S4 Cu1 Br4 108.5(2) . . ?
W1 Cu1 Br4 105.14(12) . . ?
N16 Cu1 Cu3 131.3(7) . . ?
S5 Cu1 Cu3 101.2(2) . . ?
S4 Cu1 Cu3 51.57(19) . . ?
W1 Cu1 Cu3 58.48(9) . . ?
Br4 Cu1 Cu3 60.38(11) . . ?
N16 Cu1 Cu2 133.6(6) . . ?
S5 Cu1 Cu2 50.83(19) . . ?
S4 Cu1 Cu2 101.2(2) . . ?
W1 Cu1 Cu2 57.63(9) . . ?
Br4 Cu1 Cu2 57.10(11) . . ?
Cu3 Cu1 Cu2 60.66(11) . . ?
N14 Cu2 S6 118.0(7) . . ?
N14 Cu2 S5 121.7(7) . . ?
S6 Cu2 S5 109.3(3) . . ?
N14 Cu2 W1 159.2(6) . . ?
S6 Cu2 W1 55.50(17) . . ?
S5 Cu2 W1 55.01(17) . . ?
N14 Cu2 Br4 93.7(6) . . ?
S6 Cu2 Br4 106.1(2) . . ?
S5 Cu2 Br4 104.3(2) . . ?
W1 Cu2 Br4 106.98(13) . . ?
N14 Cu2 Cu3 136.8(7) . . ?
S6 Cu2 Cu3 50.86(19) . . ?
S5 Cu2 Cu3 99.1(2) . . ?
W1 Cu2 Cu3 57.75(9) . . ?
Br4 Cu2 Cu3 60.26(11) . . ?
N14 Cu2 Cu1 139.2(6) . . ?
S6 Cu2 Cu1 99.7(2) . . ?
S5 Cu2 Cu1 50.49(18) . . ?
W1 Cu2 Cu1 57.80(9) . . ?
Br4 Cu2 Cu1 59.13(11) . . ?
Cu3 Cu2 Cu1 58.51(11) . . ?
N17 Cu3 S4 120.0(6) . . ?
N17 Cu3 S6 122.3(6) . . ?
S4 Cu3 S6 109.3(3) . . ?
N17 Cu3 W1 165.5(7) . . ?
S4 Cu3 W1 55.79(18) . . ?
S6 Cu3 W1 55.31(17) . . ?
N17 Cu3 Br4 90.4(7) . . ?
S4 Cu3 Br4 107.5(2) . . ?
S6 Cu3 Br4 102.1(2) . . ?
W1 Cu3 Br4 104.06(13) . . ?
N17 Cu3 Cu1 131.9(6) . . ?
S4 Cu3 Cu1 52.05(19) . . ?
S6 Cu3 Cu1 101.1(2) . . ?
W1 Cu3 Cu1 58.65(9) . . ?
Br4 Cu3 Cu1 58.81(11) . . ?
N17 Cu3 Cu2 133.9(6) . . ?
S4 Cu3 Cu2 101.7(2) . . ?
S6 Cu3 Cu2 50.15(19) . . ?
W1 Cu3 Cu2 57.74(9) . . ?
Br4 Cu3 Cu2 56.70(11) . . ?
Cu1 Cu3 Cu2 60.83(11) . . ?
S1 Cu4 S3 110.5(3) . . ?
S1 Cu4 Br1 122.5(2) . . ?
S3 Cu4 Br1 126.8(2) . . ?
S1 Cu4 W2 55.65(17) . . ?
S3 Cu4 W2 56.30(19) . . ?
Br1 Cu4 W2 172.89(18) . . ?
S1 Cu4 Cu6 100.5(2) . . ?
S3 Cu4 Cu6 51.2(2) . . ?
Br1 Cu4 Cu6 117.78(17) . . ?
W2 Cu4 Cu6 58.07(10) . . ?
S1 Cu4 Cu5 50.7(2) . . ?
S3 Cu4 Cu5 101.0(2) . . ?
Br1 Cu4 Cu5 115.24(17) . . ?
W2 Cu4 Cu5 57.89(10) . . ?
Cu6 Cu4 Cu5 59.53(12) . . ?
S2 Cu5 S1 110.0(3) . . ?
S2 Cu5 Br3 126.0(2) . . ?
S1 Cu5 Br3 123.7(2) . . ?
S2 Cu5 W2 55.96(19) . . ?
S1 Cu5 W2 55.39(17) . . ?
Br3 Cu5 W2 174.07(17) . . ?
S2 Cu5 Cu6 50.87(18) . . ?
S1 Cu5 Cu6 100.3(2) . . ?
Br3 Cu5 Cu6 118.01(16) . . ?
W2 Cu5 Cu6 58.09(10) . . ?
S2 Cu5 Cu4 100.6(2) . . ?
S1 Cu5 Cu4 50.21(19) . . ?
Br3 Cu5 Cu4 116.85(17) . . ?
W2 Cu5 Cu4 57.63(9) . . ?
Cu6 Cu5 Cu4 59.79(12) . . ?
S2 Cu6 S3 110.6(3) . . ?
S2 Cu6 Br2 126.3(2) . . ?
S3 Cu6 Br2 123.0(2) . . ?
S2 Cu6 W2 56.13(18) . . ?
S3 Cu6 W2 56.12(18) . . ?
Br2 Cu6 W2 170.47(18) . . ?
S2 Cu6 Cu5 51.15(18) . . ?
S3 Cu6 Cu5 101.6(2) . . ?
Br2 Cu6 Cu5 114.92(17) . . ?
W2 Cu6 Cu5 58.28(9) . . ?
S2 Cu6 Cu4 101.6(2) . . ?
S3 Cu6 Cu4 50.73(19) . . ?
Br2 Cu6 Cu4 113.39(17) . . ?
W2 Cu6 Cu4 58.00(9) . . ?
Cu5 Cu6 Cu4 60.68(12) . . ?
N5 B1 N3 107(2) . . ?
N5 B1 N1 106(2) . . ?
N3 B1 N1 106(2) . . ?
N7 B2 N9 111(2) . . ?
N7 B2 N11 112(2) . . ?
N9 B2 N11 107(2) . . ?
N2 N1 C2 109(2) . . ?
N2 N1 B1 123(2) . . ?
C2 N1 B1 128(2) . . ?
N1 N2 C4 106(2) . . ?
N1 N2 W1 121.2(18) . . ?
C4 N2 W1 132.3(17) . . ?
C7 N3 N4 111(2) . . ?
C7 N3 B1 127(2) . . ?
N4 N3 B1 122(2) . . ?
C9 N4 N3 104.0(19) . . ?
C9 N4 W1 132.5(16) . . ?
N3 N4 W1 123.0(16) . . ?
N6 N5 C12 111(2) . . ?
N6 N5 B1 127(2) . . ?
C12 N5 B1 122(2) . . ?
N5 N6 C14 108(2) . . ?
N5 N6 W1 118.8(16) . . ?
C14 N6 W1 133.1(17) . . ?
C17 N7 N8 111.5(19) . . ?
C17 N7 B2 129(2) . . ?
N8 N7 B2 119(2) . . ?
N7 N8 C19 102.2(19) . . ?
N7 N8 W2 122.1(14) . . ?
C19 N8 W2 135.5(16) . . ?
C22 N9 N10 108(2) . . ?
C22 N9 B2 131(2) . . ?
N10 N9 B2 121(2) . . ?
C24 N10 N9 105.7(19) . . ?
C24 N10 W2 134.3(17) . . ?
N9 N10 W2 119.7(15) . . ?
C27 N11 N12 110(2) . . ?
C27 N11 B2 131(2) . . ?
N12 N11 B2 119(2) . . ?
C29 N12 N11 107(2) . . ?
C29 N12 W2 131.0(17) . . ?
N11 N12 W2 121.7(15) . . ?
C31 N14 C34 116(2) . . ?
C31 N14 Cu2 121.3(18) . . ?
C34 N14 Cu2 122.4(19) . . ?
C32 N15 C33 114(2) . . ?
C35 N16 C36 113(2) . . ?
C35 N16 Cu1 124.1(18) . . ?
C36 N16 Cu1 122.7(17) . . ?
C37 N17 C38 114(2) . . ?
C37 N17 Cu3 122.9(16) . . ?
C38 N17 Cu3 122.7(17) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 N1 109(2) . . ?
C3 C2 C1 128(3) . . ?
N1 C2 C1 123(3) . . ?
C2 C3 C4 106(3) . . ?
C2 C3 H3 127.2 . . ?
C4 C3 H3 127.2 . . ?
N2 C4 C3 110(2) . . ?
N2 C4 C5 126(2) . . ?
C3 C4 C5 124(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 110(2) . . ?
N3 C7 C6 122(2) . . ?
C8 C7 C6 128(3) . . ?
C7 C8 C9 102(2) . . ?
C7 C8 H8 129.0 . . ?
C9 C8 H8 129.0 . . ?
N4 C9 C8 113(2) . . ?
N4 C9 C10 126(2) . . ?
C8 C9 C10 122(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N5 103(2) . . ?
C13 C12 C11 135(3) . . ?
N5 C12 C11 122(2) . . ?
C14 C13 C12 108(2) . . ?
C14 C13 H13 126.1 . . ?
C12 C13 H13 126.1 . . ?
N6 C14 C13 110(2) . . ?
N6 C14 C15 124(2) . . ?
C13 C14 C15 125(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C17 C18 108(2) . . ?
N7 C17 C16 123(2) . . ?
C18 C17 C16 128(2) . . ?
C17 C18 C19 108(2) . . ?
C17 C18 H18 126.2 . . ?
C19 C18 H18 126.2 . . ?
C18 C19 N8 110(2) . . ?
C18 C19 C20 127(2) . . ?
N8 C19 C20 123(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N9 C22 C23 111(2) . . ?
N9 C22 C21 128(3) . . ?
C23 C22 C21 121(2) . . ?
C24 C23 C22 105(2) . . ?
C24 C23 H23 127.6 . . ?
C22 C23 H23 127.6 . . ?
C23 C24 N10 110(2) . . ?
C23 C24 C25 126(2) . . ?
N10 C24 C25 124(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N11 C27 C28 108(2) . . ?
N11 C27 C26 125(2) . . ?
C28 C27 C26 127(3) . . ?
C27 C28 C29 106(3) . . ?
C27 C28 H28 126.8 . . ?
C29 C28 H28 126.8 . . ?
N12 C29 C28 108(2) . . ?
N12 C29 C30 129(2) . . ?
C28 C29 C30 122(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N14 C31 C32 121(3) . . ?
N14 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
N15 C32 C31 121(3) . . ?
N15 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 N15 127(3) . . ?
C34 C33 H33 116.5 . . ?
N15 C33 H33 116.5 . . ?
C33 C34 N14 121(3) . . ?
C33 C34 H34 119.7 . . ?
N14 C34 H34 119.7 . . ?
N16 C35 C36 123(3) . 2_674 ?
N16 C35 H35 118.5 . . ?
C36 C35 H35 118.5 2_674 . ?
N16 C36 C35 124(2) . 2_674 ?
N16 C36 H36 117.9 . . ?
C35 C36 H36 117.9 2_674 . ?
C38 C37 N17 124(2) 2_684 . ?
C38 C37 H37 118.0 2_684 . ?
N17 C37 H37 118.0 . . ?
C37 C38 N17 122(2) 2_684 . ?
C37 C38 H38 119.1 2_684 . ?
N17 C38 H38 119.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C25 H25C S5 0.97 2.82 3.53(3) 130.5 2_675
C37 H37 O1 0.94 2.58 3.29(4) 132.3 2_675
C33 H33 Br1 0.94 2.89 3.65(3) 138.3 2_685
C36 H36 Br2 0.94 2.92 3.62(3) 132.7 1_554
C5 H5B S4 0.97 2.73 3.55(3) 142.7 .
C10 H10B S6 0.97 2.72 3.46(3) 134.1 .
C10 H10C S1 0.97 2.70 3.43(3) 133.2 .
C15 H15A S5 0.97 2.84 3.42(3) 119.2 .
C15 H15C S4 0.97 2.75 3.51(3) 135.8 .
C25 H25A S1 0.97 2.62 3.39(3) 136.4 .
C30 H30A S3 0.97 2.81 3.52(3) 131.2 .
C30 H30C S1 0.97 2.79 3.42(3) 122.7 .

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.959
_refine_diff_density_min         -1.878
_refine_diff_density_rms         0.282

#====END

data_f
_database_code_depnum_ccdc_archive 'CCDC 807855'
#TrackingRef '- JPLangCIF.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H56 B2 Br4 Cu6 N24 S6 W2, 2(C H4 O)'
_chemical_formula_sum            'C38 H64 B2 Br4 Cu6 N24 O2 S6 W2'
_chemical_formula_weight         2171.69

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'
B B 0.0013 0.0007 '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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.781(2)
_cell_length_b                   15.876(3)
_cell_length_c                   19.179(4)
_cell_angle_alpha                97.13(3)
_cell_angle_beta                 90.43(3)
_cell_angle_gamma                92.27(3)
_cell_volume                     3254.3(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    15028
_cell_measurement_theta_min      3.0080
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2088
_exptl_absorpt_coefficient_mu    8.143
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.1391
_exptl_absorpt_correction_T_max  0.4965
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication.'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(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  'Rigaku Mercury'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            31279
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0969
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.47
_reflns_number_total             14610
_reflns_number_gt                10792
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction        
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97

_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^)+(0.1000P)^2^+0.0000P] 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    contr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14610
_refine_ls_number_parameters     772
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.2175
_refine_ls_wR_factor_gt          0.2059
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_restrained_S_all      1.190
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.19459(4) 0.51031(3) 0.18523(3) 0.02175(14) Uani 1 1 d . . .
W2 W -0.33765(4) 0.00656(3) 0.30988(3) 0.02423(14) Uani 1 1 d . . .
Cu1 Cu 0.00823(14) 0.49865(11) 0.27492(9) 0.0334(4) Uani 1 1 d . . .
Cu2 Cu 0.22908(14) 0.41880(10) 0.29415(8) 0.0284(3) Uani 1 1 d . . .
Cu3 Cu 0.08453(13) 0.35425(10) 0.17180(9) 0.0277(3) Uani 1 1 d . . .
Cu4 Cu -0.51860(14) 0.02322(11) 0.21787(9) 0.0348(4) Uani 1 1 d . . .
Cu5 Cu -0.42523(14) 0.16412(10) 0.31541(9) 0.0286(3) Uani 1 1 d . . .
Cu6 Cu -0.27539(14) 0.09235(10) 0.19995(8) 0.0281(3) Uani 1 1 d . . .
S1 S -0.0107(3) 0.4741(2) 0.15809(17) 0.0272(6) Uani 1 1 d . . .
S2 S 0.1948(3) 0.5594(2) 0.30329(17) 0.0259(6) Uani 1 1 d . . .
S3 S 0.2888(3) 0.38232(19) 0.17961(16) 0.0241(6) Uani 1 1 d . . .
S4 S -0.5354(3) 0.0466(2) 0.33431(18) 0.0298(7) Uani 1 1 d . . .
S5 S -0.2229(3) 0.1329(2) 0.31529(16) 0.0258(6) Uani 1 1 d . . .
S6 S -0.3431(3) -0.0439(2) 0.19155(17) 0.0280(7) Uani 1 1 d . . .
Br1 Br -0.16110(13) 0.53187(11) 0.34490(8) 0.0448(4) Uani 1 1 d . . .
Br2 Br 0.02633(12) 0.32702(9) 0.31175(8) 0.0367(3) Uani 1 1 d . . .
Br3 Br -0.70206(13) 0.00620(12) 0.15413(10) 0.0527(4) Uani 1 1 d . . .
Br4 Br -0.46782(11) 0.19134(9) 0.17760(7) 0.0327(3) Uani 1 1 d . . .
B1 B 0.3442(13) 0.6457(9) 0.0866(8) 0.026(3) Uani 1 1 d . . .
H1 H 0.3865 0.6852 0.0576 0.032 Uiso 1 1 calc R . .
B2 B -0.2268(15) -0.1349(11) 0.4131(8) 0.037(4) Uani 1 1 d . . .
H2 H -0.1942 -0.1755 0.4431 0.044 Uiso 1 1 calc R . .
C1 C 0.6127(14) 0.7219(9) 0.1220(10) 0.046(4) Uani 1 1 d . . .
H1A H 0.6947 0.7363 0.1422 0.070 Uiso 1 1 calc R . .
H1B H 0.5640 0.7723 0.1260 0.070 Uiso 1 1 calc R . .
H1C H 0.6201 0.6997 0.0728 0.070 Uiso 1 1 calc R . .
C2 C 0.5497(11) 0.6558(8) 0.1606(7) 0.029(3) Uani 1 1 d . . .
C3 C 0.5929(11) 0.6143(9) 0.2133(7) 0.035(3) Uani 1 1 d . . .
H3 H 0.6713 0.6216 0.2355 0.041 Uiso 1 1 calc R . .
C4 C 0.4939(11) 0.5578(8) 0.2272(7) 0.028(3) Uani 1 1 d . . .
C5 C 0.5002(12) 0.5011(9) 0.2836(7) 0.035(3) Uani 1 1 d . . .
H5A H 0.4460 0.5213 0.3217 0.052 Uiso 1 1 calc R . .
H5B H 0.5848 0.5015 0.3011 0.052 Uiso 1 1 calc R . .
H5C H 0.4738 0.4437 0.2645 0.052 Uiso 1 1 calc R . .
C6 C 0.4173(16) 0.5896(10) -0.0712(9) 0.054(4) Uani 1 1 d . . .
H6A H 0.3770 0.6387 -0.0850 0.082 Uiso 1 1 calc R . .
H6B H 0.4401 0.5527 -0.1128 0.082 Uiso 1 1 calc R . .
H6C H 0.4912 0.6083 -0.0435 0.082 Uiso 1 1 calc R . .
C7 C 0.3265(13) 0.5403(9) -0.0266(8) 0.038(3) Uani 1 1 d . . .
C8 C 0.2494(12) 0.4705(8) -0.0501(7) 0.031(3) Uani 1 1 d . . .
H8 H 0.2393 0.4433 -0.0962 0.037 Uiso 1 1 calc R . .
C9 C 0.1894(12) 0.4496(8) 0.0111(7) 0.030(3) Uani 1 1 d . . .
C10 C 0.0897(16) 0.3803(11) 0.0076(9) 0.055(4) Uani 1 1 d . . .
H10A H 0.1123 0.3389 0.0382 0.082 Uiso 1 1 calc R . .
H10B H 0.0809 0.3528 -0.0403 0.082 Uiso 1 1 calc R . .
H10C H 0.0117 0.4045 0.0228 0.082 Uiso 1 1 calc R . .
C11 C 0.2179(15) 0.8051(10) 0.0458(9) 0.049(4) Uani 1 1 d . . .
H11A H 0.2296 0.7680 0.0025 0.073 Uiso 1 1 calc R . .
H11B H 0.2968 0.8327 0.0617 0.073 Uiso 1 1 calc R . .
H11C H 0.1594 0.8479 0.0377 0.073 Uiso 1 1 calc R . .
C12 C 0.1690(14) 0.7547(9) 0.1000(7) 0.036(3) Uani 1 1 d . . .
C13 C 0.0646(13) 0.7633(9) 0.1386(9) 0.042(3) Uani 1 1 d . . .
H13 H 0.0081 0.8068 0.1383 0.050 Uiso 1 1 calc R . .
C14 C 0.0559(12) 0.6956(7) 0.1790(7) 0.030(3) Uani 1 1 d . . .
C15 C -0.0467(11) 0.6807(9) 0.2277(9) 0.042(4) Uani 1 1 d . . .
H15A H -0.0880 0.6260 0.2127 0.063 Uiso 1 1 calc R . .
H15B H -0.1058 0.7251 0.2273 0.063 Uiso 1 1 calc R . .
H15C H -0.0134 0.6813 0.2748 0.063 Uiso 1 1 calc R . .
C16 C 0.0357(16) -0.2089(11) 0.3939(11) 0.060(5) Uani 1 1 d . . .
H16A H 0.0343 -0.1887 0.4437 0.090 Uiso 1 1 calc R . .
H16B H 0.1203 -0.2199 0.3798 0.090 Uiso 1 1 calc R . .
H16C H -0.0153 -0.2609 0.3845 0.090 Uiso 1 1 calc R . .
C17 C -0.0146(13) -0.1425(10) 0.3529(9) 0.041(3) Uani 1 1 d . . .
C18 C 0.0415(13) -0.1019(11) 0.3015(8) 0.044(4) Uani 1 1 d . . .
H18 H 0.1236 -0.1076 0.2860 0.053 Uiso 1 1 calc R . .
C19 C -0.0447(12) -0.0518(9) 0.2771(8) 0.035(3) Uani 1 1 d . . .
C20 C -0.0255(13) 0.0050(11) 0.2215(9) 0.053(5) Uani 1 1 d . . .
H20A H -0.0949 -0.0029 0.1885 0.079 Uiso 1 1 calc R . .
H20B H 0.0507 -0.0088 0.1968 0.079 Uiso 1 1 calc R . .
H20C H -0.0197 0.0637 0.2429 0.079 Uiso 1 1 calc R . .
C21 C -0.1720(19) -0.0844(11) 0.5753(9) 0.060(5) Uani 1 1 d . . .
H21A H -0.2078 -0.1419 0.5679 0.090 Uiso 1 1 calc R . .
H21B H -0.1823 -0.0609 0.6239 0.090 Uiso 1 1 calc R . .
H21C H -0.0842 -0.0852 0.5645 0.090 Uiso 1 1 calc R . .
C22 C -0.2380(13) -0.0293(10) 0.5269(8) 0.040(3) Uani 1 1 d . . .
C23 C -0.2807(15) 0.0505(10) 0.5451(8) 0.046(4) Uani 1 1 d . . .
H23 H -0.2777 0.0824 0.5898 0.055 Uiso 1 1 calc R . .
C24 C -0.3291(13) 0.0741(9) 0.4838(7) 0.036(3) Uani 1 1 d . . .
C25 C -0.3943(19) 0.1560(10) 0.4777(8) 0.059(5) Uani 1 1 d . . .
H25A H -0.3613 0.1819 0.4381 0.089 Uiso 1 1 calc R . .
H25B H -0.3805 0.1948 0.5205 0.089 Uiso 1 1 calc R . .
H25C H -0.4826 0.1437 0.4706 0.089 Uiso 1 1 calc R . .
C26 C -0.3736(17) -0.3030(10) 0.4347(11) 0.064(6) Uani 1 1 d . . .
H26A H -0.3729 -0.2750 0.4826 0.096 Uiso 1 1 calc R . .
H26B H -0.2909 -0.3210 0.4223 0.096 Uiso 1 1 calc R . .
H26C H -0.4307 -0.3522 0.4307 0.096 Uiso 1 1 calc R . .
C27 C -0.4148(17) -0.2420(10) 0.3855(9) 0.050(4) Uani 1 1 d . . .
C28 C -0.5127(14) -0.2478(9) 0.3414(9) 0.043(4) Uani 1 1 d . . .
H28 H -0.5730 -0.2926 0.3352 0.052 Uiso 1 1 calc R . .
C29 C -0.5100(13) -0.1778(8) 0.3070(8) 0.040(4) Uani 1 1 d . . .
C30 C -0.5993(13) -0.1591(9) 0.2535(8) 0.042(4) Uani 1 1 d . . .
H30A H -0.6637 -0.2039 0.2470 0.062 Uiso 1 1 calc R . .
H30B H -0.5568 -0.1557 0.2095 0.062 Uiso 1 1 calc R . .
H30C H -0.6363 -0.1053 0.2687 0.062 Uiso 1 1 calc R . .
C31 C 0.0728(11) 0.1798(8) 0.0940(7) 0.027(3) Uani 1 1 d . . .
N16 N 0.1933(10) 0.1975(8) 0.0808(7) 0.044(3) Uani 1 1 d . . .
H16D H 0.2347 0.1619 0.0528 0.052 Uiso 1 1 calc R . .
H16E H 0.2294 0.2446 0.1004 0.052 Uiso 1 1 calc R . .
C33 C -0.1075(11) 0.2189(7) 0.1478(6) 0.021(2) Uani 1 1 d . . .
N18 N -0.1801(10) 0.2754(7) 0.1818(7) 0.038(3) Uani 1 1 d . . .
H18A H -0.1514 0.3269 0.1951 0.046 Uiso 1 1 calc R . .
H18B H -0.2564 0.2609 0.1908 0.046 Uiso 1 1 calc R . .
C32 C -0.0924(11) 0.0894(7) 0.0831(7) 0.027(3) Uani 1 1 d . . .
N17 N -0.1477(9) 0.0142(7) 0.0545(6) 0.032(2) Uani 1 1 d . . .
H17A H -0.1079 -0.0200 0.0244 0.038 Uiso 1 1 calc R . .
H17B H -0.2227 0.0003 0.0665 0.038 Uiso 1 1 calc R . .
C36 C -0.5987(11) 0.4157(7) 0.4145(7) 0.023(2) Uani 1 1 d . . .
N24 N -0.6524(10) 0.4799(7) 0.4523(6) 0.036(3) Uani 1 1 d . . .
H24A H -0.7297 0.4899 0.4444 0.044 Uiso 1 1 calc R . .
H24B H -0.6103 0.5119 0.4851 0.044 Uiso 1 1 calc R . .
C35 C -0.6155(11) 0.2916(7) 0.3402(6) 0.023(3) Uani 1 1 d . . .
N23 N -0.6880(10) 0.2338(7) 0.3019(6) 0.033(2) Uani 1 1 d . . .
H23A H -0.7645 0.2448 0.2929 0.039 Uiso 1 1 calc R . .
H23B H -0.6590 0.1849 0.2857 0.039 Uiso 1 1 calc R . .
C34 C -0.4296(11) 0.3384(7) 0.3913(7) 0.025(3) Uani 1 1 d . . .
N22 N -0.3045(10) 0.3345(7) 0.3930(7) 0.038(3) Uani 1 1 d . . .
H22A H -0.2599 0.3744 0.4179 0.045 Uiso 1 1 calc R . .
H22B H -0.2686 0.2922 0.3692 0.045 Uiso 1 1 calc R . .
C43 C -0.5198(14) 0.1137(12) -0.0074(9) 0.052(4) Uani 1 1 d . . .
H43A H -0.5234 0.1751 -0.0019 0.078 Uiso 1 1 calc R . .
H43B H -0.4973 0.0935 -0.0553 0.078 Uiso 1 1 calc R . .
H43C H -0.4580 0.0972 0.0248 0.078 Uiso 1 1 calc R . .
C44 C -0.938(2) 0.6275(15) 0.4934(12) 0.089(8) Uani 1 1 d . . .
H44A H -0.9061 0.6796 0.5203 0.133 Uiso 1 1 calc R . .
H44B H -1.0246 0.6176 0.5053 0.133 Uiso 1 1 calc R . .
H44C H -0.9326 0.6325 0.4436 0.133 Uiso 1 1 calc R . .
O1 O -0.6374(9) 0.0775(7) 0.0074(6) 0.047(3) Uani 1 1 d . . .
H1D H -0.6343 0.0591 0.0460 0.071 Uiso 1 1 calc R . .
O2 O -0.8718(13) 0.5620(8) 0.5085(8) 0.076(4) Uani 1 1 d . . .
H2A H -0.9144 0.5435 0.5464 0.113 Uiso 1 1 d R . .
N1 N 0.4282(8) 0.6295(7) 0.1470(6) 0.025(2) Uani 1 1 d . . .
N2 N 0.3950(9) 0.5678(6) 0.1881(6) 0.025(2) Uani 1 1 d . . .
N3 N 0.3104(10) 0.5613(7) 0.0420(6) 0.032(2) Uani 1 1 d . . .
N4 N 0.2252(9) 0.5044(7) 0.0658(5) 0.027(2) Uani 1 1 d . . .
N5 N 0.2233(10) 0.6815(6) 0.1143(6) 0.029(2) Uani 1 1 d . . .
N6 N 0.1540(9) 0.6454(7) 0.1633(6) 0.030(2) Uani 1 1 d . . .
N7 N -0.1313(10) -0.1159(7) 0.3589(6) 0.032(3) Uani 1 1 d . . .
N8 N -0.1491(9) -0.0569(6) 0.3142(6) 0.025(2) Uani 1 1 d . . .
N9 N -0.2525(11) -0.0496(7) 0.4582(6) 0.035(3) Uani 1 1 d . . .
N10 N -0.3098(11) 0.0142(7) 0.4286(6) 0.037(3) Uani 1 1 d . . .
N11 N -0.3463(10) -0.1697(7) 0.3785(7) 0.036(3) Uani 1 1 d . . .
N12 N -0.4076(9) -0.1269(7) 0.3293(6) 0.028(2) Uani 1 1 d . . .
N13 N -0.1596(9) 0.1381(6) 0.1295(5) 0.023(2) Uani 1 1 d . . .
N14 N 0.0229(9) 0.1068(6) 0.0625(5) 0.025(2) Uani 1 1 d . . .
N15 N 0.0097(10) 0.2409(6) 0.1338(6) 0.027(2) Uani 1 1 d . . .
N21 N -0.4930(9) 0.2741(6) 0.3508(5) 0.025(2) Uani 1 1 d . . .
N20 N -0.4775(10) 0.4058(7) 0.4294(6) 0.028(2) Uani 1 1 d . . .
N19 N -0.6653(9) 0.3672(6) 0.3643(5) 0.023(2) Uani 1 1 d . . .

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
W1 0.0225(2) 0.0195(3) 0.0225(3) 0.00078(19) -0.00117(18) -0.00212(18)
W2 0.0272(3) 0.0217(3) 0.0240(3) 0.0028(2) 0.00631(19) 0.00210(19)
Cu1 0.0243(7) 0.0418(10) 0.0325(9) -0.0014(7) 0.0019(6) -0.0004(7)
Cu2 0.0332(8) 0.0286(8) 0.0229(8) 0.0015(6) -0.0042(6) 0.0038(6)
Cu3 0.0248(7) 0.0212(8) 0.0357(9) -0.0012(6) -0.0008(6) -0.0023(6)
Cu4 0.0277(8) 0.0415(10) 0.0335(9) -0.0018(7) 0.0024(7) -0.0005(7)
Cu5 0.0280(8) 0.0229(8) 0.0340(9) -0.0009(7) 0.0038(6) 0.0021(6)
Cu6 0.0322(8) 0.0255(8) 0.0255(8) 0.0005(6) 0.0070(6) -0.0071(6)
S1 0.0241(14) 0.0233(16) 0.0332(18) 0.0005(13) -0.0048(12) -0.0010(12)
S2 0.0254(14) 0.0255(16) 0.0257(16) -0.0010(12) 0.0008(12) -0.0015(12)
S3 0.0227(14) 0.0247(16) 0.0239(15) -0.0001(12) -0.0004(11) -0.0003(11)
S4 0.0285(15) 0.0259(16) 0.0349(18) 0.0023(13) 0.0132(13) 0.0014(12)
S5 0.0259(14) 0.0256(16) 0.0248(16) -0.0009(12) 0.0004(11) -0.0009(12)
S6 0.0319(15) 0.0240(16) 0.0271(17) -0.0004(13) 0.0081(12) -0.0022(12)
Br1 0.0316(7) 0.0570(10) 0.0470(9) 0.0090(7) 0.0099(6) 0.0075(7)
Br2 0.0304(6) 0.0409(8) 0.0394(8) 0.0091(6) 0.0029(5) -0.0036(6)
Br3 0.0315(7) 0.0711(12) 0.0569(11) 0.0179(9) -0.0038(7) -0.0110(7)
Br4 0.0305(6) 0.0365(7) 0.0316(7) 0.0057(6) 0.0014(5) 0.0012(5)
B1 0.031(7) 0.021(7) 0.026(7) 0.003(6) 0.003(6) -0.009(5)
B2 0.048(9) 0.036(9) 0.028(8) 0.010(7) 0.011(7) 0.011(7)
C1 0.048(9) 0.017(7) 0.075(12) 0.014(7) 0.002(8) -0.009(6)
C2 0.024(6) 0.021(6) 0.039(8) 0.001(6) -0.001(5) -0.009(5)
C3 0.016(5) 0.052(9) 0.035(8) 0.001(6) 0.003(5) -0.004(5)
C4 0.026(6) 0.027(7) 0.030(7) -0.002(5) 0.001(5) -0.002(5)
C5 0.027(6) 0.045(8) 0.031(7) 0.004(6) -0.004(5) -0.004(6)
C6 0.068(11) 0.043(10) 0.052(11) 0.009(8) 0.016(8) -0.009(8)
C7 0.045(8) 0.033(8) 0.039(8) 0.009(6) 0.007(6) 0.011(6)
C8 0.040(7) 0.029(7) 0.023(7) -0.002(5) -0.001(5) 0.011(6)
C9 0.033(7) 0.030(7) 0.029(7) 0.004(6) 0.000(5) 0.005(5)
C10 0.065(11) 0.065(12) 0.029(9) -0.006(8) -0.005(7) -0.030(9)
C11 0.059(10) 0.046(10) 0.046(10) 0.018(8) 0.009(8) 0.012(8)
C12 0.059(9) 0.026(7) 0.024(7) 0.010(6) -0.009(6) 0.004(6)
C13 0.041(8) 0.028(8) 0.054(10) 0.000(7) -0.004(7) 0.000(6)
C14 0.036(7) 0.008(6) 0.041(8) -0.010(5) 0.005(6) -0.006(5)
C15 0.018(6) 0.037(8) 0.069(11) -0.005(7) 0.007(6) 0.007(5)
C16 0.053(10) 0.048(11) 0.079(14) 0.006(10) -0.004(9) 0.016(8)
C17 0.035(7) 0.039(8) 0.051(10) 0.008(7) 0.000(6) 0.009(6)
C18 0.029(7) 0.058(10) 0.046(9) 0.000(8) -0.003(6) 0.018(7)
C19 0.030(7) 0.039(8) 0.037(8) 0.010(6) 0.006(6) 0.008(6)
C20 0.032(7) 0.071(12) 0.064(11) 0.040(10) 0.008(7) 0.017(7)
C21 0.099(14) 0.049(10) 0.034(9) 0.011(8) -0.015(9) 0.026(10)
C22 0.042(8) 0.047(9) 0.031(8) 0.011(7) 0.001(6) 0.004(7)
C23 0.061(10) 0.044(9) 0.029(8) -0.006(7) 0.009(7) -0.002(7)
C24 0.048(8) 0.035(8) 0.024(7) 0.002(6) -0.004(6) 0.008(6)
C25 0.116(16) 0.045(10) 0.016(7) -0.013(6) 0.001(8) 0.032(10)
C26 0.070(11) 0.034(9) 0.095(15) 0.031(10) 0.039(11) 0.020(8)
C27 0.069(11) 0.034(9) 0.050(10) 0.012(8) 0.025(9) 0.005(8)
C28 0.046(9) 0.029(8) 0.053(10) 0.006(7) 0.021(7) -0.003(6)
C29 0.042(8) 0.018(6) 0.060(10) 0.003(6) 0.031(7) 0.005(6)
C30 0.035(7) 0.035(8) 0.051(10) -0.005(7) 0.006(6) -0.013(6)
C31 0.022(6) 0.026(7) 0.032(7) 0.004(5) 0.009(5) 0.004(5)
N16 0.030(6) 0.039(7) 0.055(8) -0.021(6) 0.009(5) -0.003(5)
C33 0.034(6) 0.014(6) 0.016(6) 0.002(4) 0.004(5) -0.001(5)
N18 0.026(5) 0.028(6) 0.055(8) -0.014(5) 0.013(5) -0.002(5)
C32 0.035(6) 0.015(6) 0.030(7) 0.006(5) 0.003(5) -0.004(5)
N17 0.021(5) 0.034(6) 0.037(7) -0.006(5) 0.004(4) -0.010(4)
C36 0.030(6) 0.013(6) 0.029(7) 0.007(5) 0.001(5) 0.001(5)
N24 0.029(6) 0.042(7) 0.033(7) -0.018(5) -0.012(5) 0.017(5)
C35 0.033(6) 0.018(6) 0.022(6) 0.013(5) 0.003(5) 0.002(5)
N23 0.030(6) 0.024(6) 0.042(7) -0.005(5) -0.002(5) 0.009(4)
C34 0.028(6) 0.013(6) 0.033(7) 0.002(5) -0.001(5) -0.005(5)
N22 0.027(6) 0.027(6) 0.054(8) -0.012(5) -0.006(5) -0.001(5)
C43 0.038(8) 0.074(12) 0.043(10) 0.009(9) 0.011(7) -0.011(8)
C44 0.105(17) 0.092(17) 0.069(15) 0.001(13) -0.029(13) 0.056(14)
O1 0.046(6) 0.041(6) 0.054(7) 0.005(5) -0.003(5) 0.001(5)
O2 0.092(10) 0.052(8) 0.086(11) 0.016(8) 0.017(8) 0.011(7)
N1 0.017(4) 0.028(6) 0.031(6) 0.008(5) 0.004(4) -0.002(4)
N2 0.024(5) 0.019(5) 0.030(6) -0.001(4) -0.006(4) -0.012(4)
N3 0.033(6) 0.032(6) 0.032(6) 0.009(5) 0.003(5) -0.001(5)
N4 0.033(6) 0.032(6) 0.016(5) 0.000(4) 0.004(4) 0.001(4)
N5 0.045(6) 0.020(5) 0.023(6) 0.013(4) 0.000(5) -0.004(4)
N6 0.021(5) 0.030(6) 0.039(7) 0.003(5) -0.001(4) -0.005(4)
N7 0.033(6) 0.030(6) 0.037(7) 0.011(5) 0.008(5) 0.013(5)
N8 0.025(5) 0.018(5) 0.033(6) 0.007(4) 0.013(4) 0.006(4)
N9 0.046(7) 0.034(6) 0.029(6) 0.013(5) 0.007(5) 0.007(5)
N10 0.063(8) 0.031(6) 0.017(6) 0.004(5) 0.012(5) 0.000(5)
N11 0.038(6) 0.025(6) 0.048(8) 0.008(5) 0.018(5) 0.006(5)
N12 0.028(5) 0.031(6) 0.025(6) 0.005(5) 0.002(4) 0.001(4)
N13 0.035(5) 0.010(5) 0.025(5) -0.002(4) 0.013(4) 0.002(4)
N14 0.020(5) 0.025(6) 0.027(6) 0.000(4) -0.002(4) -0.006(4)
N15 0.035(6) 0.010(5) 0.032(6) -0.008(4) 0.003(4) -0.001(4)
N21 0.027(5) 0.020(5) 0.025(6) -0.002(4) -0.002(4) -0.001(4)
N20 0.033(6) 0.022(6) 0.027(6) -0.005(4) -0.008(4) 0.002(4)
N19 0.030(5) 0.013(5) 0.023(5) -0.004(4) 0.002(4) -0.001(4)

_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
W1 N6 2.294(11) . ?
W1 S3 2.299(3) . ?
W1 S2 2.301(3) . ?
W1 S1 2.303(3) . ?
W1 N4 2.308(10) . ?
W1 N2 2.309(9) . ?
W1 Cu1 2.6705(18) . ?
W1 Cu3 2.6865(17) . ?
W1 Cu2 2.7197(17) . ?
W2 N10 2.282(11) . ?
W2 S4 2.284(3) . ?
W2 N12 2.296(10) . ?
W2 S5 2.305(3) . ?
W2 N8 2.310(9) . ?
W2 S6 2.310(3) . ?
W2 Cu4 2.6634(19) . ?
W2 Cu5 2.6986(17) . ?
W2 Cu6 2.7224(17) . ?
Cu1 S2 2.230(3) . ?
Cu1 S1 2.232(4) . ?
Cu1 Br1 2.313(2) . ?
Cu1 Cu2 2.785(2) . ?
Cu1 Br2 2.912(2) . ?
Cu1 Cu3 2.982(3) . ?
Cu2 N19 2.026(10) 1_655 ?
Cu2 S2 2.262(3) . ?
Cu2 S3 2.305(3) . ?
Cu2 Br2 2.626(2) . ?
Cu2 Cu3 2.865(2) . ?
Cu3 N15 1.993(10) . ?
Cu3 S3 2.230(3) . ?
Cu3 S1 2.240(3) . ?
Cu3 Br2 2.842(2) . ?
Cu4 S4 2.228(4) . ?
Cu4 S6 2.238(4) . ?
Cu4 Br3 2.306(2) . ?
Cu4 Cu6 2.842(2) . ?
Cu4 Cu5 2.876(3) . ?
Cu4 Br4 2.902(2) . ?
Cu5 N21 1.964(10) . ?
Cu5 S4 2.241(3) . ?
Cu5 S5 2.255(3) . ?
Cu5 Br4 2.768(2) . ?
Cu5 Cu6 2.896(2) . ?
Cu6 N13 2.027(9) . ?
Cu6 S6 2.241(4) . ?
Cu6 S5 2.286(4) . ?
Cu6 Br4 2.715(2) . ?
B1 N5 1.516(18) . ?
B1 N1 1.517(17) . ?
B1 N3 1.527(19) . ?
B1 H1 0.9900 . ?
B2 N11 1.50(2) . ?
B2 N7 1.517(18) . ?
B2 N9 1.55(2) . ?
B2 H2 0.9900 . ?
C1 C2 1.501(17) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 C3 1.363(18) . ?
C2 N1 1.372(15) . ?
C3 C4 1.416(17) . ?
C3 H3 0.9400 . ?
C4 N2 1.325(16) . ?
C4 C5 1.492(18) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.555(19) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 N3 1.330(18) . ?
C7 C8 1.39(2) . ?
C8 C9 1.413(17) . ?
C8 H8 0.9400 . ?
C9 N4 1.321(17) . ?
C9 C10 1.50(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.476(18) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 C13 1.35(2) . ?
C12 N5 1.377(16) . ?
C13 C14 1.402(19) . ?
C13 H13 0.9400 . ?
C14 N6 1.363(16) . ?
C14 C15 1.483(18) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 C17 1.51(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 N7 1.343(16) . ?
C17 C18 1.38(2) . ?
C18 C19 1.364(18) . ?
C18 H18 0.9400 . ?
C19 N8 1.340(15) . ?
C19 C20 1.490(18) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 C22 1.541(19) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 N9 1.323(19) . ?
C22 C23 1.37(2) . ?
C23 C24 1.38(2) . ?
C23 H23 0.9400 . ?
C24 N10 1.356(17) . ?
C24 C25 1.52(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 C27 1.51(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 C28 1.34(2) . ?
C27 N11 1.362(19) . ?
C28 C29 1.360(19) . ?
C28 H28 0.9400 . ?
C29 N12 1.375(18) . ?
C29 C30 1.47(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 N14 1.330(17) . ?
C31 N16 1.350(15) . ?
C31 N15 1.366(15) . ?
N16 H16D 0.8700 . ?
N16 H16E 0.8700 . ?
C33 N18 1.327(15) . ?
C33 N15 1.335(15) . ?
C33 N13 1.384(15) . ?
N18 H18A 0.8700 . ?
N18 H18B 0.8700 . ?
C32 N14 1.335(15) . ?
C32 N13 1.341(15) . ?
C32 N17 1.362(16) . ?
N17 H17A 0.8700 . ?
N17 H17B 0.8700 . ?
C36 N24 1.331(15) . ?
C36 N19 1.341(16) . ?
C36 N20 1.355(15) . ?
N24 H24A 0.8700 . ?
N24 H24B 0.8700 . ?
C35 N23 1.326(17) . ?
C35 N19 1.363(15) . ?
C35 N21 1.380(15) . ?
N23 H23A 0.8700 . ?
N23 H23B 0.8700 . ?
C34 N20 1.342(16) . ?
C34 N22 1.353(15) . ?
C34 N21 1.360(16) . ?
N22 H22A 0.8700 . ?
N22 H22B 0.8700 . ?
C43 O1 1.416(16) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C44 O2 1.35(2) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
O1 H1D 0.8300 . ?
O2 H2A 0.9337 . ?
N1 N2 1.370(13) . ?
N3 N4 1.381(14) . ?
N5 N6 1.372(14) . ?
N7 N8 1.364(14) . ?
N9 N10 1.385(15) . ?
N11 N12 1.404(15) . ?
N19 Cu2 2.026(10) 1_455 ?

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
N6 W1 S3 159.9(3) . . ?
N6 W1 S2 88.1(3) . . ?
S3 W1 S2 104.12(11) . . ?
N6 W1 S1 87.5(3) . . ?
S3 W1 S1 104.39(11) . . ?
S2 W1 S1 104.35(12) . . ?
N6 W1 N4 77.1(4) . . ?
S3 W1 N4 87.4(3) . . ?
S2 W1 N4 161.2(3) . . ?
S1 W1 N4 86.7(3) . . ?
N6 W1 N2 80.6(4) . . ?
S3 W1 N2 84.6(3) . . ?
S2 W1 N2 84.9(3) . . ?
S1 W1 N2 164.8(3) . . ?
N4 W1 N2 81.4(4) . . ?
N6 W1 Cu1 95.1(3) . . ?
S3 W1 Cu1 104.99(9) . . ?
S2 W1 Cu1 52.66(8) . . ?
S1 W1 Cu1 52.71(9) . . ?
N4 W1 Cu1 139.2(3) . . ?
N2 W1 Cu1 137.5(3) . . ?
N6 W1 Cu3 139.6(3) . . ?
S3 W1 Cu3 52.44(8) . . ?
S2 W1 Cu3 106.32(9) . . ?
S1 W1 Cu3 52.67(8) . . ?
N4 W1 Cu3 92.5(3) . . ?
N2 W1 Cu3 137.0(3) . . ?
Cu1 W1 Cu3 67.65(6) . . ?
N6 W1 Cu2 140.8(3) . . ?
S3 W1 Cu2 53.89(8) . . ?
S2 W1 Cu2 52.75(9) . . ?
S1 W1 Cu2 100.13(9) . . ?
N4 W1 Cu2 141.2(3) . . ?
N2 W1 Cu2 95.1(3) . . ?
Cu1 W1 Cu2 62.20(5) . . ?
Cu3 W1 Cu2 63.99(6) . . ?
N10 W2 S4 86.1(3) . . ?
N10 W2 N12 79.0(4) . . ?
S4 W2 N12 85.9(3) . . ?
N10 W2 S5 87.5(3) . . ?
S4 W2 S5 104.32(11) . . ?
N12 W2 S5 162.6(3) . . ?
N10 W2 N8 79.9(4) . . ?
S4 W2 N8 162.3(2) . . ?
N12 W2 N8 80.9(3) . . ?
S5 W2 N8 85.9(3) . . ?
N10 W2 S6 161.7(3) . . ?
S4 W2 S6 104.53(12) . . ?
N12 W2 S6 86.8(3) . . ?
S5 W2 S6 103.84(11) . . ?
N8 W2 S6 86.5(3) . . ?
N10 W2 Cu4 138.8(3) . . ?
S4 W2 Cu4 52.85(10) . . ?
N12 W2 Cu4 93.6(3) . . ?
S5 W2 Cu4 103.85(9) . . ?
N8 W2 Cu4 139.4(3) . . ?
S6 W2 Cu4 52.91(9) . . ?
N10 W2 Cu5 94.2(3) . . ?
S4 W2 Cu5 52.66(9) . . ?
N12 W2 Cu5 138.5(3) . . ?
S5 W2 Cu5 52.88(8) . . ?
N8 W2 Cu5 138.7(2) . . ?
S6 W2 Cu5 104.05(9) . . ?
Cu4 W2 Cu5 64.87(6) . . ?
N10 W2 Cu6 140.8(3) . . ?
S4 W2 Cu6 103.05(9) . . ?
N12 W2 Cu6 138.9(3) . . ?
S5 W2 Cu6 53.31(9) . . ?
N8 W2 Cu6 94.6(2) . . ?
S6 W2 Cu6 52.10(8) . . ?
Cu4 W2 Cu6 63.68(5) . . ?
Cu5 W2 Cu6 64.57(5) . . ?
S2 Cu1 S1 109.20(13) . . ?
S2 Cu1 Br1 120.47(12) . . ?
S1 Cu1 Br1 121.29(11) . . ?
S2 Cu1 W1 55.14(9) . . ?
S1 Cu1 W1 55.17(9) . . ?
Br1 Cu1 W1 161.86(9) . . ?
S2 Cu1 Cu2 52.20(9) . . ?
S1 Cu1 Cu2 100.05(10) . . ?
Br1 Cu1 Cu2 134.24(9) . . ?
W1 Cu1 Cu2 59.77(5) . . ?
S2 Cu1 Br2 103.82(10) . . ?
S1 Cu1 Br2 101.53(11) . . ?
Br1 Cu1 Br2 95.37(8) . . ?
W1 Cu1 Br2 102.76(6) . . ?
Cu2 Cu1 Br2 54.85(6) . . ?
S2 Cu1 Cu3 99.19(10) . . ?
S1 Cu1 Cu3 48.30(9) . . ?
Br1 Cu1 Cu3 137.34(9) . . ?
W1 Cu1 Cu3 56.43(5) . . ?
Cu2 Cu1 Cu3 59.46(6) . . ?
Br2 Cu1 Cu3 57.64(5) . . ?
N19 Cu2 S2 122.8(3) 1_655 . ?
N19 Cu2 S3 112.9(3) 1_655 . ?
S2 Cu2 S3 105.21(13) . . ?
N19 Cu2 Br2 95.9(3) 1_655 . ?
S2 Cu2 Br2 112.48(10) . . ?
S3 Cu2 Br2 106.60(10) . . ?
N19 Cu2 W1 153.6(3) 1_655 . ?
S2 Cu2 W1 54.09(9) . . ?
S3 Cu2 W1 53.68(8) . . ?
Br2 Cu2 W1 109.44(7) . . ?
N19 Cu2 Cu1 144.7(3) 1_655 . ?
S2 Cu2 Cu1 51.17(9) . . ?
S3 Cu2 Cu1 101.35(10) . . ?
Br2 Cu2 Cu1 65.04(6) . . ?
W1 Cu2 Cu1 58.03(5) . . ?
N19 Cu2 Cu3 135.3(3) 1_655 . ?
S2 Cu2 Cu3 101.87(10) . . ?
S3 Cu2 Cu3 49.67(8) . . ?
Br2 Cu2 Cu3 62.16(6) . . ?
W1 Cu2 Cu3 57.44(5) . . ?
Cu1 Cu2 Cu3 63.70(6) . . ?
N15 Cu3 S3 123.2(3) . . ?
N15 Cu3 S1 121.2(3) . . ?
S3 Cu3 S1 108.86(12) . . ?
N15 Cu3 W1 164.2(3) . . ?
S3 Cu3 W1 54.80(9) . . ?
S1 Cu3 W1 54.85(8) . . ?
N15 Cu3 Br2 91.6(3) . . ?
S3 Cu3 Br2 101.92(10) . . ?
S1 Cu3 Br2 103.47(11) . . ?
W1 Cu3 Br2 104.23(7) . . ?
N15 Cu3 Cu2 134.9(3) . . ?
S3 Cu3 Cu2 51.99(9) . . ?
S1 Cu3 Cu2 97.53(11) . . ?
W1 Cu3 Cu2 58.57(5) . . ?
Br2 Cu3 Cu2 54.80(5) . . ?
N15 Cu3 Cu1 135.4(3) . . ?
S3 Cu3 Cu1 97.46(10) . . ?
S1 Cu3 Cu1 48.07(10) . . ?
W1 Cu3 Cu1 55.92(5) . . ?
Br2 Cu3 Cu1 59.94(6) . . ?
Cu2 Cu3 Cu1 56.84(6) . . ?
S4 Cu4 S6 108.90(14) . . ?
S4 Cu4 Br3 116.36(12) . . ?
S6 Cu4 Br3 126.48(13) . . ?
S4 Cu4 W2 54.81(9) . . ?
S6 Cu4 W2 55.43(10) . . ?
Br3 Cu4 W2 163.20(9) . . ?
S4 Cu4 Cu6 100.92(11) . . ?
S6 Cu4 Cu6 50.67(9) . . ?
Br3 Cu4 Cu6 136.76(9) . . ?
W2 Cu4 Cu6 59.17(5) . . ?
S4 Cu4 Cu5 50.14(10) . . ?
S6 Cu4 Cu5 100.59(11) . . ?
Br3 Cu4 Cu5 129.93(9) . . ?
W2 Cu4 Cu5 58.16(5) . . ?
Cu6 Cu4 Cu5 60.85(6) . . ?
S4 Cu4 Br4 103.74(11) . . ?
S6 Cu4 Br4 103.50(10) . . ?
Br3 Cu4 Br4 92.33(8) . . ?
W2 Cu4 Br4 103.52(7) . . ?
Cu6 Cu4 Br4 56.39(6) . . ?
Cu5 Cu4 Br4 57.25(6) . . ?
N21 Cu5 S4 117.5(3) . . ?
N21 Cu5 S5 125.8(3) . . ?
S4 Cu5 S5 107.42(13) . . ?
N21 Cu5 W2 161.9(3) . . ?
S4 Cu5 W2 54.13(9) . . ?
S5 Cu5 W2 54.57(9) . . ?
N21 Cu5 Br4 91.4(3) . . ?
S4 Cu5 Br4 107.70(12) . . ?
S5 Cu5 Br4 102.72(10) . . ?
W2 Cu5 Br4 106.26(7) . . ?
N21 Cu5 Cu4 132.9(3) . . ?
S4 Cu5 Cu4 49.74(10) . . ?
S5 Cu5 Cu4 98.81(11) . . ?
W2 Cu5 Cu4 56.97(5) . . ?
Br4 Cu5 Cu4 61.85(6) . . ?
N21 Cu5 Cu6 138.5(3) . . ?
S4 Cu5 Cu6 99.00(10) . . ?
S5 Cu5 Cu6 50.86(9) . . ?
W2 Cu5 Cu6 58.11(5) . . ?
Br4 Cu5 Cu6 57.22(5) . . ?
Cu4 Cu5 Cu6 58.99(6) . . ?
N13 Cu6 S6 123.2(3) . . ?
N13 Cu6 S5 115.2(3) . . ?
S6 Cu6 S5 106.73(13) . . ?
N13 Cu6 Br4 96.3(3) . . ?
S6 Cu6 Br4 109.55(11) . . ?
S5 Cu6 Br4 103.54(10) . . ?
N13 Cu6 W2 155.8(3) . . ?
S6 Cu6 W2 54.44(9) . . ?
S5 Cu6 W2 53.95(8) . . ?
Br4 Cu6 W2 107.11(6) . . ?
N13 Cu6 Cu4 143.8(3) . . ?
S6 Cu6 Cu4 50.57(9) . . ?
S5 Cu6 Cu4 99.05(10) . . ?
Br4 Cu6 Cu4 62.92(6) . . ?
W2 Cu6 Cu4 57.15(5) . . ?
N13 Cu6 Cu5 136.2(3) . . ?
S6 Cu6 Cu5 99.94(10) . . ?
S5 Cu6 Cu5 49.92(9) . . ?
Br4 Cu6 Cu5 59.03(6) . . ?
W2 Cu6 Cu5 57.32(5) . . ?
Cu4 Cu6 Cu5 60.16(6) . . ?
Cu1 S1 Cu3 83.63(12) . . ?
Cu1 S1 W1 72.12(11) . . ?
Cu3 S1 W1 72.48(10) . . ?
Cu1 S2 Cu2 76.62(12) . . ?
Cu1 S2 W1 72.21(11) . . ?
Cu2 S2 W1 73.17(11) . . ?
Cu3 S3 W1 72.76(10) . . ?
Cu3 S3 Cu2 78.34(11) . . ?
W1 S3 Cu2 72.43(10) . . ?
Cu4 S4 Cu5 80.11(12) . . ?
Cu4 S4 W2 72.34(10) . . ?
Cu5 S4 W2 73.21(10) . . ?
Cu5 S5 Cu6 79.22(12) . . ?
Cu5 S5 W2 72.55(10) . . ?
Cu6 S5 W2 72.74(11) . . ?
Cu4 S6 Cu6 78.76(12) . . ?
Cu4 S6 W2 71.67(11) . . ?
Cu6 S6 W2 73.46(11) . . ?
Cu2 Br2 Cu3 63.04(6) . . ?
Cu2 Br2 Cu1 60.11(6) . . ?
Cu3 Br2 Cu1 62.42(6) . . ?
Cu6 Br4 Cu5 63.74(6) . . ?
Cu6 Br4 Cu4 60.68(5) . . ?
Cu5 Br4 Cu4 60.90(6) . . ?
N5 B1 N1 110.5(11) . . ?
N5 B1 N3 106.6(10) . . ?
N1 B1 N3 109.1(11) . . ?
N5 B1 H1 110.2 . . ?
N1 B1 H1 110.2 . . ?
N3 B1 H1 110.2 . . ?
N11 B2 N7 111.0(12) . . ?
N11 B2 N9 108.2(11) . . ?
N7 B2 N9 107.2(12) . . ?
N11 B2 H2 110.1 . . ?
N7 B2 H2 110.1 . . ?
N9 B2 H2 110.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 N1 108.1(10) . . ?
C3 C2 C1 130.2(12) . . ?
N1 C2 C1 121.7(12) . . ?
C2 C3 C4 104.8(11) . . ?
C2 C3 H3 127.6 . . ?
C4 C3 H3 127.6 . . ?
N2 C4 C3 110.9(11) . . ?
N2 C4 C5 126.0(11) . . ?
C3 C4 C5 122.9(12) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 109.2(12) . . ?
N3 C7 C6 123.6(14) . . ?
C8 C7 C6 127.2(14) . . ?
C7 C8 C9 104.4(12) . . ?
C7 C8 H8 127.8 . . ?
C9 C8 H8 127.8 . . ?
N4 C9 C8 109.9(12) . . ?
N4 C9 C10 128.3(12) . . ?
C8 C9 C10 121.4(13) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N5 107.7(11) . . ?
C13 C12 C11 130.1(12) . . ?
N5 C12 C11 121.9(13) . . ?
C12 C13 C14 107.8(12) . . ?
C12 C13 H13 126.1 . . ?
C14 C13 H13 126.1 . . ?
N6 C14 C13 108.2(12) . . ?
N6 C14 C15 126.9(12) . . ?
C13 C14 C15 124.9(12) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C17 C18 107.2(12) . . ?
N7 C17 C16 123.6(14) . . ?
C18 C17 C16 129.1(13) . . ?
C19 C18 C17 106.9(12) . . ?
C19 C18 H18 126.6 . . ?
C17 C18 H18 126.6 . . ?
N8 C19 C18 109.4(12) . . ?
N8 C19 C20 124.3(11) . . ?
C18 C19 C20 126.2(13) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N9 C22 C23 108.5(13) . . ?
N9 C22 C21 124.2(14) . . ?
C23 C22 C21 127.0(15) . . ?
C22 C23 C24 105.4(14) . . ?
C22 C23 H23 127.3 . . ?
C24 C23 H23 127.3 . . ?
N10 C24 C23 110.8(12) . . ?
N10 C24 C25 123.7(12) . . ?
C23 C24 C25 125.4(13) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N11 109.0(14) . . ?
C28 C27 C26 129.9(16) . . ?
N11 C27 C26 121.0(17) . . ?
C27 C28 C29 108.5(14) . . ?
C27 C28 H28 125.8 . . ?
C29 C28 H28 125.8 . . ?
C28 C29 N12 109.0(14) . . ?
C28 C29 C30 126.3(14) . . ?
N12 C29 C30 124.7(12) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N14 C31 N16 117.1(11) . . ?
N14 C31 N15 125.2(11) . . ?
N16 C31 N15 117.5(12) . . ?
C31 N16 H16D 120.0 . . ?
C31 N16 H16E 120.0 . . ?
H16D N16 H16E 120.0 . . ?
N18 C33 N15 120.2(11) . . ?
N18 C33 N13 116.4(10) . . ?
N15 C33 N13 123.4(10) . . ?
C33 N18 H18A 120.0 . . ?
C33 N18 H18B 120.0 . . ?
H18A N18 H18B 120.0 . . ?
N14 C32 N13 126.7(11) . . ?
N14 C32 N17 117.0(11) . . ?
N13 C32 N17 116.3(11) . . ?
C32 N17 H17A 120.0 . . ?
C32 N17 H17B 120.0 . . ?
H17A N17 H17B 120.0 . . ?
N24 C36 N19 119.1(11) . . ?
N24 C36 N20 116.1(11) . . ?
N19 C36 N20 124.8(11) . . ?
C36 N24 H24A 120.0 . . ?
C36 N24 H24B 120.0 . . ?
H24A N24 H24B 120.0 . . ?
N23 C35 N19 117.8(10) . . ?
N23 C35 N21 118.8(11) . . ?
N19 C35 N21 123.4(11) . . ?
C35 N23 H23A 120.0 . . ?
C35 N23 H23B 120.0 . . ?
H23A N23 H23B 120.0 . . ?
N20 C34 N22 116.2(11) . . ?
N20 C34 N21 127.1(11) . . ?
N22 C34 N21 116.6(11) . . ?
C34 N22 H22A 120.0 . . ?
C34 N22 H22B 120.0 . . ?
H22A N22 H22B 120.0 . . ?
O1 C43 H43A 109.5 . . ?
O1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O2 C44 H44A 109.5 . . ?
O2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 O1 H1D 109.5 . . ?
C44 O2 H2A 102.7 . . ?
N2 N1 C2 109.7(9) . . ?
N2 N1 B1 119.9(9) . . ?
C2 N1 B1 129.1(10) . . ?
C4 N2 N1 106.2(9) . . ?
C4 N2 W1 132.7(8) . . ?
N1 N2 W1 120.9(7) . . ?
C7 N3 N4 109.2(11) . . ?
C7 N3 B1 128.2(11) . . ?
N4 N3 B1 120.4(10) . . ?
C9 N4 N3 107.3(10) . . ?
C9 N4 W1 133.5(8) . . ?
N3 N4 W1 118.5(8) . . ?
N6 N5 C12 109.1(10) . . ?
N6 N5 B1 122.5(9) . . ?
C12 N5 B1 128.3(10) . . ?
C14 N6 N5 107.2(10) . . ?
C14 N6 W1 132.4(8) . . ?
N5 N6 W1 118.9(8) . . ?
C17 N7 N8 109.5(10) . . ?
C17 N7 B2 127.8(12) . . ?
N8 N7 B2 122.1(10) . . ?
C19 N8 N7 106.7(10) . . ?
C19 N8 W2 132.9(8) . . ?
N7 N8 W2 120.3(7) . . ?
C22 N9 N10 110.9(12) . . ?
C22 N9 B2 128.4(12) . . ?
N10 N9 B2 120.3(11) . . ?
C24 N10 N9 104.1(11) . . ?
C24 N10 W2 134.6(9) . . ?
N9 N10 W2 121.1(8) . . ?
C27 N11 N12 107.6(12) . . ?
C27 N11 B2 130.8(13) . . ?
N12 N11 B2 121.5(10) . . ?
C29 N12 N11 105.8(10) . . ?
C29 N12 W2 134.0(9) . . ?
N11 N12 W2 119.9(8) . . ?
C32 N13 C33 113.5(10) . . ?
C32 N13 Cu6 124.3(7) . . ?
C33 N13 Cu6 116.8(7) . . ?
C31 N14 C32 114.0(10) . . ?
C33 N15 C31 115.1(10) . . ?
C33 N15 Cu3 121.1(8) . . ?
C31 N15 Cu3 123.7(8) . . ?
C34 N21 C35 112.7(10) . . ?
C34 N21 Cu5 125.2(8) . . ?
C35 N21 Cu5 122.0(8) . . ?
C34 N20 C36 113.4(10) . . ?
C36 N19 C35 115.3(10) . . ?
C36 N19 Cu2 121.6(7) . 1_455 ?
C35 N19 Cu2 115.7(8) . 1_455 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N16 H16D O1 0.87 2.08 2.933(16) 165.8 1_655
C5 H5B Br1 0.97 2.86 3.822(13) 169.8 1_655
C20 H20B Br3 0.97 2.80 3.727(14) 159.4 1_655
N17 H17A N14 0.87 2.25 3.117(15) 173.4 2
N17 H17B O1 0.87 2.28 2.857(15) 123.9 2_455
O2 H2A Br1 0.93 2.67 3.365(14) 132.0 2_466
N22 H22A O2 0.87 2.13 2.97(2) 161.8 2_466
N24 H24B N20 0.87 2.15 3.021(16) 174.6 2_466
N23 H23A Br2 0.87 2.66 3.466(10) 155.5 1_455
O1 H1D Br3 0.83 2.44 3.232(11) 160.3 .
N16 H16E S3 0.87 2.56 3.407(13) 165.2 .
N18 H18B Br4 0.87 2.49 3.324(11) 160.8 .
N22 H22B S5 0.87 2.68 3.508(12) 160.1 .
N23 H23B S4 0.87 2.86 3.572(11) 140.0 .
N24 H24A O2 0.87 2.23 2.896(17) 132.8 .
C5 H5A S2 0.97 2.83 3.465(13) 124.1 .
C5 H5C S3 0.97 2.64 3.374(14) 132.4 .
C10 H10C S1 0.97 2.71 3.290(18) 119.0 .
C15 H15A S1 0.97 2.67 3.422(15) 134.3 .
C20 H20A S6 0.97 2.73 3.508(16) 137.5 .
C20 H20C S5 0.97 2.79 3.374(17) 119.3 .
C25 H25A S5 0.97 2.84 3.621(16) 138.0 .
C30 H30C S4 0.97 2.76 3.477(15) 131.5 .

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.892
_refine_diff_density_min         -1.461
_refine_diff_density_rms         0.276

#===END

data_ss
_database_code_depnum_ccdc_archive 'CCDC 807856'

_audit_update_record             
;
2011-05-13 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C21 H34 B Br2 Cu3 N18 S3 W), 0.5(C4 H10 O), (C2 H3 N)'
_chemical_formula_sum            'C25 H42 B Br2 Cu3 N19 O0.50 S3 W'
_chemical_formula_weight         1258.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   17.683(4)
_cell_length_b                   22.969(5)
_cell_length_c                   25.060(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.09(3)
_cell_angle_gamma                90.00
_cell_volume                     9619(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    13726
_cell_measurement_theta_min      3.0144
_cell_measurement_theta_max      27.4700

_exptl_crystal_description       Prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4904
_exptl_absorpt_coefficient_mu    5.526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1687
_exptl_absorpt_correction_T_max  0.4045
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication.'

_exptl_special_details           ?

_diffrn_ambient_temperature      223(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  'Rigaku Mercury'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            37439
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.47
_reflns_number_total             10972
_reflns_number_gt                9137
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction        
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted <i>R</i>-factor
<i>wR</i> and goodness of fit S are based on F^2^, conventional
<i>R</i>-factors <i>R</i> 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 <i>R</i>-factors(gt) <i>etc</i>. and is not relevant to the choice
of reflections for refinement. <i>R</i>-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. Because the solvent molecules in this
compound may be partially lost during the measurement, they may be disordered
with relatively higher temperature parameters. Thus The DFIX and DANG commands
in ins file were employed during the refinement. The solvent atoms have rigid
bonds in ideal range. The EADP commands in ins file were employed during the
refinement. The solvent atoms were restrained to be
approximately isotropic and have similar U~ij~ values.
;

_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^)+(0.0666P)^2^+33.1173P] 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_number_reflns         10972
_refine_ls_number_parameters     499
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1459
_refine_ls_wR_factor_gt          0.1371
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.011
_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
W1 W 0.363988(7) 0.941213(6) 0.340261(5) 0.02415(3) Uani 1 1 d . . .
Br1 Br 0.24094(2) 0.810854(19) 0.176281(14) 0.04029(10) Uani 1 1 d . . .
Cu1 Cu 0.31242(2) 0.85872(2) 0.260511(16) 0.03298(11) Uani 1 1 d . . .
S1 S 0.37646(4) 0.89196(4) 0.42277(3) 0.02685(19) Uani 1 1 d . . .
C1 C 0.5757(2) 0.91444(19) 0.44234(19) 0.0527(14) Uani 1 1 d . . .
H1A H 0.5405 0.8970 0.4605 0.079 Uiso 1 1 calc R . .
H1B H 0.6299 0.9154 0.4687 0.079 Uiso 1 1 calc R . .
H1C H 0.5744 0.8916 0.4095 0.079 Uiso 1 1 calc R . .
C2 C 0.5486(2) 0.97487(17) 0.42451(15) 0.0363(10) Uani 1 1 d . . .
C3 C 0.5980(2) 1.02401(19) 0.44273(16) 0.0418(11) Uani 1 1 d . . .
H3 H 0.6514 1.0244 0.4669 0.050 Uiso 1 1 calc R . .
C4 C 0.5528(2) 1.07071(16) 0.41812(14) 0.0334(9) Uani 1 1 d . . .
C5 C 0.5737(2) 1.13457(18) 0.42273(18) 0.0492(12) Uani 1 1 d . . .
H5A H 0.5547 1.1522 0.3855 0.074 Uiso 1 1 calc R . .
H5B H 0.6314 1.1390 0.4384 0.074 Uiso 1 1 calc R . .
H5C H 0.5487 1.1535 0.4472 0.074 Uiso 1 1 calc R . .
C6 C 0.3321(3) 0.9592(2) 0.18214(14) 0.0529(13) Uani 1 1 d . . .
H6A H 0.3764 0.9319 0.1936 0.079 Uiso 1 1 calc R . .
H6B H 0.3233 0.9714 0.1435 0.079 Uiso 1 1 calc R . .
H6C H 0.2842 0.9405 0.1846 0.079 Uiso 1 1 calc R . .
C7 C 0.3513(2) 1.01105(17) 0.22010(15) 0.0405(10) Uani 1 1 d . . .
C8 C 0.3566(3) 1.06741(19) 0.20244(16) 0.0490(12) Uani 1 1 d . . .
H8 H 0.3489 1.0791 0.1651 0.059 Uiso 1 1 calc R . .
C9 C 0.3748(2) 1.10310(18) 0.24824(16) 0.0437(11) Uani 1 1 d . . .
C10 C 0.3863(3) 1.16838(19) 0.25290(19) 0.0579(14) Uani 1 1 d . . .
H10A H 0.3447 1.1856 0.2652 0.087 Uiso 1 1 calc R . .
H10B H 0.3832 1.1842 0.2164 0.087 Uiso 1 1 calc R . .
H10C H 0.4382 1.1772 0.2801 0.087 Uiso 1 1 calc R . .
C11 C 0.2000(2) 0.96771(18) 0.40769(17) 0.0513(11) Uani 1 1 d . . .
H11A H 0.1708 0.9513 0.3711 0.077 Uiso 1 1 calc R . .
H11B H 0.1624 0.9817 0.4256 0.077 Uiso 1 1 calc R . .
H11C H 0.2339 0.9380 0.4312 0.077 Uiso 1 1 calc R . .
C12 C 0.2506(2) 1.01725(17) 0.40037(14) 0.0355(9) Uani 1 1 d . . .
C13 C 0.2433(2) 1.07351(18) 0.41713(16) 0.0406(10) Uani 1 1 d . . .
H13 H 0.2066 1.0867 0.4344 0.049 Uiso 1 1 calc R . .
C14 C 0.2987(2) 1.10654(17) 0.40427(15) 0.0375(10) Uani 1 1 d . . .
C15 C 0.3156(3) 1.16982(19) 0.4125(2) 0.0616(14) Uani 1 1 d . . .
H15A H 0.3729 1.1759 0.4288 0.092 Uiso 1 1 calc R . .
H15B H 0.2891 1.1854 0.4377 0.092 Uiso 1 1 calc R . .
H15C H 0.2958 1.1896 0.3764 0.092 Uiso 1 1 calc R . .
C16 C 0.16437(18) 0.81429(16) 0.42004(13) 0.0296(8) Uani 1 1 d . . .
C17 C 0.03270(18) 0.79084(16) 0.38199(14) 0.0317(9) Uani 1 1 d . . .
C18 C 0.10493(16) 0.80888(15) 0.32436(13) 0.0250(8) Uani 1 1 d . . .
C19 C 0.58279(18) 0.77051(16) 0.40798(14) 0.0316(9) Uani 1 1 d . . .
C20 C 0.62986(18) 0.72053(16) 0.48973(13) 0.0304(8) Uani 1 1 d . . .
C21 C 0.49836(18) 0.74637(15) 0.45790(13) 0.0277(8) Uani 1 1 d . . .
N1 N 0.47666(15) 0.99097(13) 0.39124(12) 0.0301(7) Uani 1 1 d . . .
B1 B 0.4052(2) 1.08574(18) 0.35531(17) 0.0321(10) Uani 1 1 d . . .
H1 H 0.4171 1.1279 0.3597 0.038 Uiso 1 1 calc R . .
N2 N 0.47963(16) 1.05091(13) 0.38757(12) 0.0307(8) Uani 1 1 d . . .
Cu2 Cu 0.42805(2) 0.83447(2) 0.370405(16) 0.03021(10) Uani 1 1 d . . .
S2 S 0.44107(4) 0.88787(4) 0.29908(3) 0.0283(2) Uani 1 1 d . . .
Br2 Br 0.31207(2) 0.755972(17) 0.323110(16) 0.03730(10) Uani 1 1 d . . .
N3 N 0.36516(17) 1.01150(13) 0.27660(11) 0.0317(7) Uani 1 1 d . . .
Cu3 Cu 0.26430(2) 0.86031(2) 0.356209(16) 0.02955(10) Uani 1 1 d . . .
S3 S 0.23528(4) 0.92432(4) 0.28436(3) 0.0284(2) Uani 1 1 d . . .
N4 N 0.38048(17) 1.06944(13) 0.29383(12) 0.0326(8) Uani 1 1 d . . .
N5 N 0.31011(15) 1.01532(13) 0.37724(12) 0.0317(8) Uani 1 1 d . . .
N6 N 0.33828(17) 1.07095(13) 0.37907(12) 0.0314(8) Uani 1 1 d . . .
N7 N 0.17060(15) 0.82273(13) 0.36811(10) 0.0274(7) Uani 1 1 d . . .
N8 N 0.09623(15) 0.79843(14) 0.42953(11) 0.0318(8) Uani 1 1 d . . .
N9 N 0.03405(15) 0.79317(13) 0.32908(11) 0.0308(7) Uani 1 1 d . . .
N10 N 0.22903(16) 0.82031(16) 0.46533(12) 0.0417(9) Uani 1 1 d . . .
H10D H 0.2260 0.8141 0.4988 0.050 Uiso 1 1 calc R . .
H10E H 0.2744 0.8305 0.4615 0.050 Uiso 1 1 calc R . .
N11 N -0.03804(15) 0.77989(16) 0.38903(12) 0.0405(9) Uani 1 1 d . . .
H11D H -0.0805 0.7747 0.3597 0.049 Uiso 1 1 calc R . .
H11E H -0.0414 0.7780 0.4229 0.049 Uiso 1 1 calc R . .
N12 N 0.10867(15) 0.81162(14) 0.27206(11) 0.0323(8) Uani 1 1 d . . .
H12A H 0.0666 0.8035 0.2433 0.039 Uiso 1 1 calc R . .
H12B H 0.1531 0.8216 0.2667 0.039 Uiso 1 1 calc R . .
N13 N 0.50854(15) 0.77609(13) 0.41318(11) 0.0292(7) Uani 1 1 d . . .
N14 N 0.64445(15) 0.74528(13) 0.44594(11) 0.0299(7) Uani 1 1 d . . .
N15 N 0.55686(15) 0.71776(13) 0.49642(11) 0.0291(7) Uani 1 1 d . . .
N16 N 0.59380(17) 0.79214(16) 0.36244(12) 0.0447(9) Uani 1 1 d . . .
H16A H 0.6405 0.7896 0.3580 0.054 Uiso 1 1 calc R . .
H16B H 0.5544 0.8090 0.3367 0.054 Uiso 1 1 calc R . .
N17 N 0.69095(16) 0.69465(14) 0.52944(11) 0.0339(8) Uani 1 1 d . . .
H17A H 0.7384 0.6944 0.5262 0.041 Uiso 1 1 calc R . .
H17B H 0.6830 0.6782 0.5584 0.041 Uiso 1 1 calc R . .
N18 N 0.42631(16) 0.74677(14) 0.46378(12) 0.0383(8) Uani 1 1 d . . .
H18A H 0.4185 0.7287 0.4921 0.046 Uiso 1 1 calc R . .
H18B H 0.3870 0.7651 0.4393 0.046 Uiso 1 1 calc R . .
N19 N 0.2267(5) 0.8458(4) 0.5792(3) 0.088(2) Uani 0.50 1 d PD . .
C26 C 0.1389(5) 0.8933(5) 0.6300(3) 0.088(2) Uani 0.50 1 d PD . .
H26A H 0.1424 0.8608 0.6554 0.132 Uiso 0.50 1 calc PR . .
H26B H 0.0832 0.9011 0.6090 0.132 Uiso 0.50 1 calc PR . .
H26C H 0.1628 0.9275 0.6517 0.132 Uiso 0.50 1 calc PR . .
C27 C 0.1846(5) 0.8781(6) 0.5879(3) 0.088(2) Uani 0.50 1 d PD . .
C29 C 0.1283(6) 0.1498(8) 0.2756(4) 0.133(3) Uiso 0.50 1 d PD . .
H29A H 0.0939 0.1605 0.2381 0.200 Uiso 0.50 1 calc PR . .
H29B H 0.1526 0.1122 0.2741 0.200 Uiso 0.50 1 calc PR . .
H29C H 0.1699 0.1789 0.2895 0.200 Uiso 0.50 1 calc PR . .
N20 N 0.0428(5) 0.1373(6) 0.3446(4) 0.133(3) Uiso 0.50 1 d PD . .
C28 C 0.0814(6) 0.1463(8) 0.3132(4) 0.133(3) Uiso 0.50 1 d PD . .
O1 O 0.0673(6) 1.0348(4) 0.6048(4) 0.104(2) Uani 0.50 1 d P . .
C23 C 0.0370(9) 1.0611(5) 0.6432(6) 0.104(2) Uani 0.50 1 d P . .
H23A H 0.0751 1.0902 0.6651 0.125 Uiso 0.50 1 calc PR . .
H23B H -0.0132 1.0810 0.6230 0.125 Uiso 0.50 1 calc PR . .
C25 C 0.0808(9) 1.0659(6) 0.5640(6) 0.104(2) Uani 0.50 1 d P . .
H25A H 0.1152 1.0987 0.5821 0.125 Uiso 0.50 1 calc PR . .
H25B H 0.0295 1.0825 0.5409 0.125 Uiso 0.50 1 calc PR . .
C24 C 0.1162(8) 1.0389(6) 0.5263(6) 0.104(2) Uani 0.50 1 d P . .
H24A H 0.1739 1.0434 0.5411 0.156 Uiso 0.50 1 calc PR . .
H24B H 0.0958 1.0571 0.4895 0.156 Uiso 0.50 1 calc PR . .
H24C H 0.1028 0.9978 0.5229 0.156 Uiso 0.50 1 calc PR . .
C22 C 0.0243(8) 1.0227(5) 0.6768(6) 0.104(2) Uani 0.50 1 d P . .
H22A H -0.0163 0.9956 0.6553 0.156 Uiso 0.50 1 calc PR . .
H22B H 0.0060 1.0419 0.7048 0.156 Uiso 0.50 1 calc PR . .
H22C H 0.0735 1.0018 0.6955 0.156 Uiso 0.50 1 calc PR . .

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
W1 0.02309(5) 0.02763(6) 0.02250(5) 0.00031(5) 0.00851(4) -0.00284(5)
Br1 0.03276(14) 0.0590(2) 0.03074(14) -0.01490(15) 0.01261(12) -0.00688(16)
Cu1 0.02783(16) 0.0451(2) 0.02714(17) -0.00801(17) 0.01052(14) -0.00352(17)
S1 0.0269(3) 0.0345(4) 0.0204(3) -0.0005(3) 0.0096(2) -0.0049(3)
C1 0.040(2) 0.045(2) 0.057(2) 0.006(2) -0.007(2) -0.0101(19)
C2 0.0329(15) 0.0372(19) 0.0337(17) -0.0011(16) 0.0041(14) -0.0089(15)
C3 0.0348(16) 0.050(2) 0.0368(18) -0.0047(17) 0.0069(14) -0.0073(17)
C4 0.0345(15) 0.0336(17) 0.0291(15) -0.0102(14) 0.0064(13) -0.0106(14)
C5 0.0449(19) 0.047(2) 0.053(2) -0.0127(19) 0.0135(17) -0.0159(18)
C6 0.084(3) 0.056(3) 0.0176(15) 0.0057(17) 0.0138(16) -0.007(2)
C7 0.0512(18) 0.038(2) 0.0333(16) 0.0109(15) 0.0147(14) -0.0005(17)
C8 0.062(2) 0.054(2) 0.0307(17) 0.0099(17) 0.0151(16) -0.008(2)
C9 0.0474(19) 0.038(2) 0.0432(19) 0.0115(17) 0.0120(16) -0.0063(17)
C10 0.077(3) 0.043(2) 0.053(2) 0.008(2) 0.020(2) -0.015(2)
C11 0.0533(16) 0.043(2) 0.075(2) -0.0157(18) 0.0447(14) -0.0108(17)
C12 0.0320(14) 0.0384(19) 0.0383(16) -0.0060(15) 0.0147(12) -0.0033(14)
C13 0.0364(15) 0.043(2) 0.0455(18) -0.0050(17) 0.0181(13) 0.0039(16)
C14 0.0364(16) 0.0373(19) 0.0368(16) -0.0105(15) 0.0094(13) 0.0036(15)
C15 0.068(2) 0.038(2) 0.091(3) -0.005(2) 0.043(2) 0.005(2)
C16 0.0265(12) 0.0391(18) 0.0263(13) 0.0040(13) 0.0127(10) -0.0046(13)
C17 0.0267(12) 0.0380(18) 0.0330(14) 0.0070(14) 0.0132(11) -0.0041(13)
C18 0.0186(11) 0.0306(16) 0.0262(13) 0.0009(12) 0.0079(10) -0.0005(12)
C19 0.0257(12) 0.0360(18) 0.0369(15) 0.0015(14) 0.0155(11) 0.0034(13)
C20 0.0285(13) 0.0344(18) 0.0316(14) -0.0029(14) 0.0141(11) -0.0002(13)
C21 0.0284(13) 0.0302(16) 0.0236(13) 0.0000(13) 0.0074(11) -0.0028(13)
N1 0.0227(11) 0.0302(15) 0.0330(13) 0.0028(12) 0.0033(10) -0.0057(11)
B1 0.0304(16) 0.0213(18) 0.0388(19) 0.0047(16) 0.0036(15) -0.0012(15)
N2 0.0281(12) 0.0304(15) 0.0311(13) -0.0033(12) 0.0061(10) -0.0085(11)
Cu2 0.02743(15) 0.0371(2) 0.02925(17) 0.00626(17) 0.01358(13) 0.00409(16)
S2 0.0254(3) 0.0364(4) 0.0264(3) 0.0024(3) 0.0127(2) -0.0009(3)
Br2 0.03330(15) 0.03589(18) 0.04043(17) -0.00370(15) 0.00894(13) -0.00188(14)
N3 0.0396(13) 0.0292(15) 0.0273(12) 0.0069(11) 0.0121(10) -0.0002(12)
Cu3 0.02452(15) 0.0400(2) 0.02523(16) 0.00178(16) 0.00968(13) -0.00631(16)
S3 0.0229(3) 0.0350(4) 0.0262(3) 0.0002(3) 0.0068(3) -0.0007(3)
N4 0.0337(13) 0.0279(14) 0.0348(14) 0.0036(12) 0.0093(11) -0.0017(12)
N5 0.0244(11) 0.0318(15) 0.0390(14) -0.0039(12) 0.0107(10) 0.0018(11)
N6 0.0332(13) 0.0254(14) 0.0323(13) -0.0033(12) 0.0061(11) -0.0058(12)
N7 0.0276(11) 0.0348(15) 0.0207(11) 0.0007(11) 0.0090(9) -0.0065(11)
N8 0.0252(11) 0.0458(17) 0.0266(12) -0.0006(12) 0.0113(9) -0.0094(12)
N9 0.0244(11) 0.0394(16) 0.0297(12) 0.0010(12) 0.0103(9) -0.0035(11)
N10 0.0254(11) 0.073(2) 0.0265(12) 0.0084(14) 0.0085(10) -0.0099(14)
N11 0.0250(11) 0.072(2) 0.0290(12) 0.0018(14) 0.0145(9) -0.0089(14)
N12 0.0233(10) 0.0522(18) 0.0231(11) -0.0070(12) 0.0098(9) -0.0109(12)
N13 0.0250(10) 0.0381(16) 0.0274(11) 0.0041(11) 0.0125(9) 0.0026(11)
N14 0.0210(10) 0.0415(16) 0.0290(12) 0.0046(12) 0.0103(9) 0.0018(11)
N15 0.0238(10) 0.0375(15) 0.0270(11) 0.0054(12) 0.0098(9) -0.0014(11)
N16 0.0297(12) 0.073(2) 0.0363(13) 0.0215(15) 0.0178(10) 0.0146(14)
N17 0.0248(11) 0.0448(17) 0.0309(13) 0.0130(13) 0.0076(10) 0.0031(12)
N18 0.0296(11) 0.0502(18) 0.0416(13) 0.0174(13) 0.0205(10) 0.0068(13)
N19 0.085(3) 0.130(5) 0.056(3) -0.024(3) 0.030(2) -0.065(3)
C26 0.085(3) 0.130(5) 0.056(3) -0.024(3) 0.030(2) -0.065(3)
C27 0.085(3) 0.130(5) 0.056(3) -0.024(3) 0.030(2) -0.065(3)
O1 0.126(4) 0.065(3) 0.126(4) -0.002(3) 0.046(3) -0.027(3)
C23 0.126(4) 0.065(3) 0.126(4) -0.002(3) 0.046(3) -0.027(3)
C25 0.126(4) 0.065(3) 0.126(4) -0.002(3) 0.046(3) -0.027(3)
C24 0.126(4) 0.065(3) 0.126(4) -0.002(3) 0.046(3) -0.027(3)
C22 0.126(4) 0.065(3) 0.126(4) -0.002(3) 0.046(3) -0.027(3)

_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
W1 N3 2.275(3) . ?
W1 S3 2.2820(11) . ?
W1 N5 2.289(3) . ?
W1 N1 2.290(3) . ?
W1 S1 2.3033(9) . ?
W1 S2 2.3117(10) . ?
W1 Cu3 2.6798(6) . ?
W1 Cu1 2.6878(7) . ?
W1 Cu2 2.7029(7) . ?
Br1 Cu1 2.3489(8) . ?
Cu1 S3 2.2408(11) . ?
Cu1 S2 2.2627(10) . ?
Cu1 Cu3 2.7950(9) . ?
Cu1 Br2 2.8350(7) . ?
Cu1 Cu2 2.8970(12) . ?
S1 Cu2 2.2541(10) . ?
S1 Cu3 2.2541(11) . ?
C1 C2 1.489(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 N1 1.325(4) . ?
C2 C3 1.409(5) . ?
C3 C4 1.360(5) . ?
C3 H3 0.9400 . ?
C4 N2 1.348(4) . ?
C4 C5 1.508(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.493(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 N3 1.356(5) . ?
C7 C8 1.381(6) . ?
C8 C9 1.361(6) . ?
C8 H8 0.9400 . ?
C9 N4 1.356(5) . ?
C9 C10 1.512(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.496(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 N5 1.358(5) . ?
C12 C13 1.378(6) . ?
C13 C14 1.359(6) . ?
C13 H13 0.9400 . ?
C14 N6 1.359(5) . ?
C14 C15 1.485(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 N10 1.329(4) . ?
C16 N8 1.352(4) . ?
C16 N7 1.355(4) . ?
C17 N9 1.335(4) . ?
C17 N11 1.343(4) . ?
C17 N8 1.355(4) . ?
C18 N12 1.335(4) . ?
C18 N9 1.346(4) . ?
C18 N7 1.349(4) . ?
C19 N16 1.316(5) . ?
C19 N14 1.323(4) . ?
C19 N13 1.367(4) . ?
C20 N14 1.334(5) . ?
C20 N17 1.344(4) . ?
C20 N15 1.356(4) . ?
C21 N18 1.329(4) . ?
C21 N15 1.334(4) . ?
C21 N13 1.374(4) . ?
N1 N2 1.382(4) . ?
B1 N4 1.505(5) . ?
B1 N6 1.526(5) . ?
B1 N2 1.527(5) . ?
B1 H1 0.9900 . ?
Cu2 N13 1.994(3) . ?
Cu2 S2 2.2409(10) . ?
Cu2 Br2 2.6966(8) . ?
Cu2 Cu3 2.8617(8) . ?
Br2 Cu3 2.7575(8) . ?
N3 N4 1.398(4) . ?
Cu3 N7 1.976(3) . ?
Cu3 S3 2.2501(10) . ?
N5 N6 1.367(4) . ?
N10 H10D 0.8700 . ?
N10 H10E 0.8700 . ?
N11 H11D 0.8700 . ?
N11 H11E 0.8700 . ?
N12 H12A 0.8700 . ?
N12 H12B 0.8700 . ?
N16 H16A 0.8700 . ?
N16 H16B 0.8700 . ?
N17 H17A 0.8700 . ?
N17 H17B 0.8700 . ?
N18 H18A 0.8700 . ?
N18 H18B 0.8700 . ?
N19 C27 1.121(15) . ?
C26 C27 1.565(12) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C29 C28 1.446(12) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
N20 C28 1.215(12) . ?
O1 C25 1.333(18) . ?
O1 C23 1.384(19) . ?
C23 C22 1.288(19) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C25 C24 1.43(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?

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
N3 W1 S3 85.76(7) . . ?
N3 W1 N5 81.76(11) . . ?
S3 W1 N5 84.92(7) . . ?
N3 W1 N1 80.28(10) . . ?
S3 W1 N1 159.80(7) . . ?
N5 W1 N1 78.72(10) . . ?
N3 W1 S1 163.35(7) . . ?
S3 W1 S1 104.54(4) . . ?
N5 W1 S1 86.11(8) . . ?
N1 W1 S1 86.21(8) . . ?
N3 W1 S2 85.48(8) . . ?
S3 W1 S2 104.54(3) . . ?
N5 W1 S2 163.52(8) . . ?
N1 W1 S2 88.92(8) . . ?
S1 W1 S2 104.07(3) . . ?
N3 W1 Cu3 138.95(7) . . ?
S3 W1 Cu3 53.20(3) . . ?
N5 W1 Cu3 94.25(8) . . ?
N1 W1 Cu3 139.26(7) . . ?
S1 W1 Cu3 53.14(3) . . ?
S2 W1 Cu3 102.22(3) . . ?
N3 W1 Cu1 93.30(7) . . ?
S3 W1 Cu1 52.83(3) . . ?
N5 W1 Cu1 137.75(6) . . ?
N1 W1 Cu1 142.04(8) . . ?
S1 W1 Cu1 103.35(3) . . ?
S2 W1 Cu1 53.18(3) . . ?
Cu3 W1 Cu1 62.76(2) . . ?
N3 W1 Cu2 137.80(8) . . ?
S3 W1 Cu2 105.07(3) . . ?
N5 W1 Cu2 138.87(8) . . ?
N1 W1 Cu2 95.06(7) . . ?
S1 W1 Cu2 52.79(3) . . ?
S2 W1 Cu2 52.38(2) . . ?
Cu3 W1 Cu2 64.232(19) . . ?
Cu1 W1 Cu2 65.01(2) . . ?
S3 Cu1 S2 107.56(4) . . ?
S3 Cu1 Br1 111.03(3) . . ?
S2 Cu1 Br1 133.85(4) . . ?
S3 Cu1 W1 54.25(3) . . ?
S2 Cu1 W1 54.87(3) . . ?
Br1 Cu1 W1 161.85(2) . . ?
S3 Cu1 Cu3 51.66(3) . . ?
S2 Cu1 Cu3 100.09(4) . . ?
Br1 Cu1 Cu3 123.49(2) . . ?
W1 Cu1 Cu3 58.481(16) . . ?
S3 Cu1 Br2 107.49(3) . . ?
S2 Cu1 Br2 101.17(3) . . ?
Br1 Cu1 Br2 90.56(2) . . ?
W1 Cu1 Br2 103.71(2) . . ?
Cu3 Cu1 Br2 58.647(17) . . ?
S3 Cu1 Cu2 100.24(3) . . ?
S2 Cu1 Cu2 49.64(3) . . ?
Br1 Cu1 Cu2 140.30(3) . . ?
W1 Cu1 Cu2 57.75(2) . . ?
Cu3 Cu1 Cu2 60.34(2) . . ?
Br2 Cu1 Cu2 56.113(15) . . ?
Cu2 S1 Cu3 78.81(3) . . ?
Cu2 S1 W1 72.74(3) . . ?
Cu3 S1 W1 72.02(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 110.3(3) . . ?
N1 C2 C1 126.7(3) . . ?
C3 C2 C1 123.0(3) . . ?
C4 C3 C2 105.9(3) . . ?
C4 C3 H3 127.1 . . ?
C2 C3 H3 127.1 . . ?
N2 C4 C3 107.7(3) . . ?
N2 C4 C5 122.5(3) . . ?
C3 C4 C5 129.7(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 108.6(3) . . ?
N3 C7 C6 126.7(3) . . ?
C8 C7 C6 124.7(3) . . ?
C9 C8 C7 108.5(4) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
N4 C9 C8 107.4(4) . . ?
N4 C9 C10 122.0(4) . . ?
C8 C9 C10 130.6(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 108.9(3) . . ?
N5 C12 C11 127.3(3) . . ?
C13 C12 C11 123.8(4) . . ?
C14 C13 C12 107.7(4) . . ?
C14 C13 H13 126.1 . . ?
C12 C13 H13 126.1 . . ?
N6 C14 C13 107.2(3) . . ?
N6 C14 C15 122.9(4) . . ?
C13 C14 C15 129.9(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N10 C16 N8 116.4(3) . . ?
N10 C16 N7 119.2(3) . . ?
N8 C16 N7 124.3(3) . . ?
N9 C17 N11 117.2(3) . . ?
N9 C17 N8 126.1(3) . . ?
N11 C17 N8 116.7(3) . . ?
N12 C18 N9 116.4(3) . . ?
N12 C18 N7 118.8(3) . . ?
N9 C18 N7 124.8(3) . . ?
N16 C19 N14 117.9(3) . . ?
N16 C19 N13 117.8(3) . . ?
N14 C19 N13 124.3(3) . . ?
N14 C20 N17 118.2(3) . . ?
N14 C20 N15 124.7(3) . . ?
N17 C20 N15 117.0(3) . . ?
N18 C21 N15 117.9(3) . . ?
N18 C21 N13 118.2(3) . . ?
N15 C21 N13 123.9(3) . . ?
C2 N1 N2 105.7(3) . . ?
C2 N1 W1 133.8(2) . . ?
N2 N1 W1 120.34(18) . . ?
N4 B1 N6 110.0(3) . . ?
N4 B1 N2 108.9(3) . . ?
N6 B1 N2 108.7(3) . . ?
N4 B1 H1 109.8 . . ?
N6 B1 H1 109.8 . . ?
N2 B1 H1 109.8 . . ?
C4 N2 N1 110.4(3) . . ?
C4 N2 B1 128.7(3) . . ?
N1 N2 B1 120.8(3) . . ?
N13 Cu2 S2 123.74(9) . . ?
N13 Cu2 S1 115.77(9) . . ?
S2 Cu2 S1 108.08(4) . . ?
N13 Cu2 Br2 95.35(9) . . ?
S2 Cu2 Br2 106.09(3) . . ?
S1 Cu2 Br2 104.67(3) . . ?
N13 Cu2 W1 157.01(8) . . ?
S2 Cu2 W1 54.80(3) . . ?
S1 Cu2 W1 54.47(2) . . ?
Br2 Cu2 W1 107.14(3) . . ?
N13 Cu2 Cu3 136.20(9) . . ?
S2 Cu2 Cu3 98.69(3) . . ?
S1 Cu2 Cu3 50.60(3) . . ?
Br2 Cu2 Cu3 59.40(2) . . ?
W1 Cu2 Cu3 57.493(14) . . ?
N13 Cu2 Cu1 142.96(8) . . ?
S2 Cu2 Cu1 50.30(2) . . ?
S1 Cu2 Cu1 98.43(3) . . ?
Br2 Cu2 Cu1 60.78(2) . . ?
W1 Cu2 Cu1 57.241(14) . . ?
Cu3 Cu2 Cu1 58.07(3) . . ?
Cu2 S2 Cu1 80.07(4) . . ?
Cu2 S2 W1 72.82(3) . . ?
Cu1 S2 W1 71.96(3) . . ?
Cu2 Br2 Cu3 63.284(19) . . ?
Cu2 Br2 Cu1 63.10(3) . . ?
Cu3 Br2 Cu1 59.95(2) . . ?
C7 N3 N4 106.3(3) . . ?
C7 N3 W1 133.4(2) . . ?
N4 N3 W1 120.3(2) . . ?
N7 Cu3 S3 115.05(8) . . ?
N7 Cu3 S1 127.42(8) . . ?
S3 Cu3 S1 107.25(4) . . ?
N7 Cu3 W1 161.92(9) . . ?
S3 Cu3 W1 54.30(3) . . ?
S1 Cu3 W1 54.84(3) . . ?
N7 Cu3 Br2 91.16(9) . . ?
S3 Cu3 Br2 109.83(3) . . ?
S1 Cu3 Br2 102.76(3) . . ?
W1 Cu3 Br2 106.06(2) . . ?
N7 Cu3 Cu1 129.02(8) . . ?
S3 Cu3 Cu1 51.36(3) . . ?
S1 Cu3 Cu1 101.42(3) . . ?
W1 Cu3 Cu1 58.76(2) . . ?
Br2 Cu3 Cu1 61.402(18) . . ?
N7 Cu3 Cu2 139.04(8) . . ?
S3 Cu3 Cu2 101.05(4) . . ?
S1 Cu3 Cu2 50.60(3) . . ?
W1 Cu3 Cu2 58.276(17) . . ?
Br2 Cu3 Cu2 57.320(17) . . ?
Cu1 Cu3 Cu2 61.60(3) . . ?
Cu1 S3 Cu3 76.98(4) . . ?
Cu1 S3 W1 72.92(3) . . ?
Cu3 S3 W1 72.49(3) . . ?
C9 N4 N3 109.2(3) . . ?
C9 N4 B1 129.6(3) . . ?
N3 N4 B1 121.0(3) . . ?
C12 N5 N6 106.3(3) . . ?
C12 N5 W1 132.9(2) . . ?
N6 N5 W1 120.9(2) . . ?
C14 N6 N5 109.9(3) . . ?
C14 N6 B1 129.1(3) . . ?
N5 N6 B1 121.0(3) . . ?
C18 N7 C16 115.4(3) . . ?
C18 N7 Cu3 121.5(2) . . ?
C16 N7 Cu3 122.9(2) . . ?
C16 N8 C17 114.2(3) . . ?
C17 N9 C18 114.7(3) . . ?
C16 N10 H10D 120.0 . . ?
C16 N10 H10E 120.0 . . ?
H10D N10 H10E 120.0 . . ?
C17 N11 H11D 120.0 . . ?
C17 N11 H11E 120.0 . . ?
H11D N11 H11E 120.0 . . ?
C18 N12 H12A 120.0 . . ?
C18 N12 H12B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
C19 N13 C21 114.7(3) . . ?
C19 N13 Cu2 123.4(2) . . ?
C21 N13 Cu2 120.8(2) . . ?
C19 N14 C20 116.3(3) . . ?
C21 N15 C20 115.6(3) . . ?
C19 N16 H16A 120.0 . . ?
C19 N16 H16B 120.0 . . ?
H16A N16 H16B 120.0 . . ?
C20 N17 H17A 120.0 . . ?
C20 N17 H17B 120.0 . . ?
H17A N17 H17B 120.0 . . ?
C21 N18 H18A 120.0 . . ?
C21 N18 H18B 120.0 . . ?
H18A N18 H18B 120.0 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N19 C27 C26 143.3(11) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N20 C28 C29 173.3(19) . . ?
C25 O1 C23 120.4(11) . . ?
C22 C23 O1 110.2(12) . . ?
C22 C23 H23A 109.6 . . ?
O1 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
O1 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
O1 C25 C24 119.9(12) . . ?
O1 C25 H25A 107.3 . . ?
C24 C25 H25A 107.3 . . ?
O1 C25 H25B 107.3 . . ?
C24 C25 H25B 107.3 . . ?
H25A C25 H25B 106.9 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N11 H11D Br1 0.87 2.81 3.495(3) 137.2 2
N12 H12A N9 0.87 2.10 2.965(4) 173.7 2
N11 H11E N15 0.87 2.13 2.997(4) 173.7 7_566
N18 H18A N8 0.87 2.16 3.014(4) 168.1 7_566
C26 H26A Br2 0.97 2.80 3.637(12) 144.7 7_566
N16 H16A Br1 0.87 2.56 3.394(3) 160.9 2_655
N17 H17A N14 0.87 2.40 3.096(4) 137.4 7_666
N17 H17B Br1 0.87 2.80 3.494(3) 137.5 8_566
N10 H10E S1 0.87 2.71 3.530(3) 157.7 .
N10 H10D N19 0.87 2.14 2.927(9) 150.5 .
N12 H12B S3 0.87 2.73 3.370(3) 131.4 .
N16 H16B S2 0.87 2.64 3.442(3) 154.4 .
N18 H18B Br2 0.87 2.79 3.449(3) 134.2 .
C1 H1A S1 0.97 2.74 3.434(4) 128.7 .
C6 H6A S2 0.97 2.71 3.360(4) 124.9 .
C11 H11A S3 0.97 2.83 3.493(5) 126.0 .
C11 H11C S1 0.97 2.80 3.484(4) 127.8 .

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.553
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.191

#===END