# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C156 H134 Br4 Cd17 N2 S24 Se4'
_chemical_formula_weight         5352.75

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'

_cell_length_a                   27.3772(3)
_cell_length_b                   27.3772(3)
_cell_length_c                   87.5257(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     56812.5(11)
_cell_formula_units_Z            12
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    49349
_cell_measurement_theta_min      3.0509
_cell_measurement_theta_max      29.5103

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             28080
_exptl_absorpt_coefficient_mu    3.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86499
_exptl_absorpt_correction_T_max  1.00000
_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  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean 10.4692
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            172651
_diffrn_reflns_av_R_equivalents  0.1185
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -104
_diffrn_reflns_limit_l_max       104
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11117
_reflns_number_gt                6568
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1391P)²+1252.5734P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11117
_refine_ls_number_parameters     494
_refine_ls_number_restraints     392
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_ref         0.2598
_refine_ls_wR_factor_gt          0.2128
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001

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
C19 C -0.0625(4) 0.0515(4) 0.20289(12) 0.065(3) Uani 1 1 d . . .
C23 C -0.0524(6) 0.1131(6) 0.22404(14) 0.105(5) Uani 1 1 d . . .
C24 C -0.0507(5) 0.1034(5) 0.20816(14) 0.087(4) Uani 1 1 d . . .
C22 C -0.0627(7) 0.0703(8) 0.23411(14) 0.132(7) Uani 1 1 d . . .
C20 C -0.0738(5) 0.0066(6) 0.21306(15) 0.099(4) Uani 1 1 d . . .
C21 C -0.0707(6) 0.0205(6) 0.22897(15) 0.115(5) Uani 1 1 d . . .
C7 C 0.27394(12) 0.27434(13) 0.14846(5) 0.165(4) Uani 1 1 d GU . .
C8 C 0.26249(13) 0.30117(14) 0.13667(5) 0.196(5) Uani 1 1 d GU . .
C9 C 0.30644(14) 0.34277(14) 0.12814(5) 0.224(6) Uani 1 1 d GU . .
C10 C 0.36185(14) 0.35754(15) 0.13140(5) 0.228(6) Uani 1 1 d GU . .
C11 C 0.37330(12) 0.33072(15) 0.14319(5) 0.208(6) Uani 1 1 d GU . .
C12 C 0.32934(12) 0.28912(15) 0.15172(5) 0.188(5) Uani 1 1 d GU . .
C31 C 0.22817(17) 0.18834(18) 0.10302(5) 0.215(6) Uani 1 1 d GU . .
C32 C 0.23497(19) 0.2097(2) 0.08828(4) 0.258(7) Uani 1 1 d GU . .
C33 C 0.2887(2) 0.2419(2) 0.08219(5) 0.282(7) Uani 1 1 d GU . .
C34 C 0.33572(19) 0.2528(2) 0.09082(5) 0.280(7) Uani 1 1 d GU . .
C35 C 0.32892(16) 0.23143(19) 0.10556(5) 0.270(7) Uani 1 1 d GU . .
C36 C 0.27515(16) 0.19920(17) 0.11166(5) 0.246(7) Uani 1 1 d GU . .
C44 C 0.1490(3) 0.0578(3) 0.05140(5) 0.245(6) Uani 1 1 d GU . .
C45 C 0.1989(3) 0.0702(3) 0.04401(5) 0.259(6) Uani 1 1 d GU . .
C46 C 0.2458(3) 0.1238(3) 0.04517(5) 0.271(6) Uani 1 1 d GU . .
C47 C 0.2429(3) 0.1651(3) 0.05373(5) 0.266(7) Uani 1 1 d GU . .
C48 C 0.1931(3) 0.1527(3) 0.06113(5) 0.229(6) Uani 1 1 d GU . .
C43 C 0.1461(3) 0.0990(3) 0.05996(5) 0.193(5) Uani 1 1 d GU . .
C15 C 0.0393(2) 0.3641(2) 0.12268(8) 0.205(5) Uani 1 1 d GU . .
C16 C 0.0333(2) 0.3833(2) 0.13688(8) 0.216(5) Uani 1 1 d GU . .
C17 C 0.0461(2) 0.3638(2) 0.15010(7) 0.198(5) Uani 1 1 d GU . .
C18 C 0.06501(18) 0.3253(2) 0.14911(7) 0.196(5) Uani 1 1 d GU . .
C13 C 0.07100(17) 0.3062(2) 0.13491(6) 0.187(5) Uani 1 1 d GU . .
C14 C 0.0581(2) 0.3256(2) 0.12169(7) 0.207(5) Uani 1 1 d GU . .
C2 C 0.0893(2) 0.2319(2) 0.21172(5) 0.122(4) Uani 1 1 d GU . .
C3 C 0.1163(2) 0.2396(3) 0.22571(5) 0.152(5) Uani 1 1 d GU . .
C4 C 0.1640(2) 0.2343(2) 0.22677(5) 0.156(5) Uani 1 1 d GU . .
C5 C 0.1848(2) 0.2212(2) 0.21386(4) 0.146(5) Uani 1 1 d GU . .
C6 C 0.15783(18) 0.21356(19) 0.19987(5) 0.111(4) Uani 1 1 d GU . .
C1 C 0.11006(18) 0.2189(2) 0.19881(5) 0.100(3) Uani 1 1 d GU . .
C25 C 0.26868(17) 0.10380(16) 0.14364(6) 0.080(3) Uani 1 1 d GU . .
C28 C 0.38498(17) 0.1587(2) 0.13973(6) 0.109(3) Uani 1 1 d GU . .
C26 C 0.30116(19) 0.07673(18) 0.14731(6) 0.075(4) Uani 0.469(5) 1 d PGU A 1
C27 C 0.35566(19) 0.1015(2) 0.14561(7) 0.090(5) Uani 0.469(5) 1 d PGU A 1
C29 C 0.35377(15) 0.18321(18) 0.13321(6) 0.109(5) Uani 0.469(5) 1 d PGU A 1
C30 C 0.29946(15) 0.15688(16) 0.13649(5) 0.096(5) Uani 0.469(5) 1 d PGU A 1
C26B C 0.29142(19) 0.07824(18) 0.13196(6) 0.106(5) Uani 0.531(5) 1 d PGU A 2
C27B C 0.35132(19) 0.1053(2) 0.13048(6) 0.113(5) Uani 0.531(5) 1 d PGU A 2
C29B C 0.36696(15) 0.17842(19) 0.14954(6) 0.111(6) Uani 0.531(5) 1 d PGU A 2
C30B C 0.30517(15) 0.15070(16) 0.15285(5) 0.099(5) Uani 0.531(5) 1 d PGU A 2
C39 C -0.0618(2) 0.2128(3) 0.07583(7) 0.362(5) Uani 1 1 d GU . .
C41 C -0.0612(2) 0.2419(3) 0.10181(8) 0.353(5) Uani 1 1 d GU . .
C42 C -0.03504(18) 0.2120(3) 0.10644(7) 0.343(5) Uani 1 1 d GU . .
C37 C -0.02226(19) 0.1825(3) 0.09576(7) 0.338(4) Uani 1 1 d GU . .
C38 C -0.0356(2) 0.1829(3) 0.08045(7) 0.356(5) Uani 1 1 d GU . .
C40 C -0.0745(2) 0.2423(3) 0.08651(8) 0.349(5) Uani 1 1 d GU . .
Br2 Br 0.0000 0.0000 0.03111(7) 0.335(5) Uani 1 3 d S A .
Cd1 Cd 0.14570(3) 0.26389(3) 0.161128(10) 0.0682(2) Uani 1 1 d . . .
Cd2 Cd 0.03873(3) 0.10051(3) 0.175548(8) 0.05261(18) Uani 1 1 d . . .
Cd3 Cd 0.16534(2) 0.13987(3) 0.140524(9) 0.0589(2) Uani 1 1 d . . .
Cd4 Cd 0.01905(3) 0.16058(3) 0.131187(9) 0.0577(2) Uani 1 1 d . . .
Cd5 Cd 0.0000 0.0000 0.136315(12) 0.0454(3) Uani 1 3 d S . .
Cd6 Cd 0.10519(3) 0.06852(3) 0.098138(9) 0.0664(2) Uani 1 1 d . . .
Cd7 Cd 0.0000 0.0000 0.059665(18) 0.0926(5) Uani 1 3 d S . .
S1 S 0.07156(10) 0.20281(10) 0.18140(3) 0.0642(7) Uani 1 1 d . A .
S6 S 0.16000(11) 0.16069(11) 0.11233(3) 0.0737(9) Uani 1 1 d . A .
S2 S 0.21259(10) 0.22495(11) 0.15792(4) 0.0761(9) Uani 1 1 d . A .
S7 S 0.00475(12) 0.14068(12) 0.10277(3) 0.0801(9) Uani 1 1 d U A .
S8 S 0.09066(16) 0.08322(17) 0.07033(4) 0.1102(14) Uani 1 1 d U A .
S3 S 0.09525(13) 0.26037(11) 0.13624(4) 0.1040(12) Uani 1 1 d . A .
S4 S -0.06450(9) 0.04117(9) 0.18285(3) 0.0551(6) Uani 1 1 d . A .
S5 S 0.19567(9) 0.06915(10) 0.14756(3) 0.0648(7) Uani 1 1 d . . .
Se1 Se 0.05778(3) 0.10295(3) 0.145951(10) 0.0426(2) Uani 1 1 d . A .
Se2 Se 0.0000 0.0000 0.106606(18) 0.0511(4) Uani 1 3 d S . .
Br1 Br 0.20760(15) 0.37547(12) 0.16899(4) 0.1074(13) Uani 0.469(5) 1 d P A 1
Br1B Br 0.19856(15) 0.36584(13) 0.17180(6) 0.1336(17) Uani 0.531(5) 1 d P A 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
C19 C24 1.368(16) . ?
C19 C20 1.422(17) . ?
C19 S4 1.773(10) . ?
C23 C22 1.38(2) . ?
C23 C24 1.421(17) . ?
C22 C21 1.35(2) . ?
C20 C21 1.435(18) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C7 S2 1.750(4) . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C31 C36 1.3901 . ?
C31 C32 1.3901 . ?
C31 S6 1.819(5) . ?
C32 C33 1.3899 . ?
C33 C34 1.3899 . ?
C34 C35 1.3899 . ?
C35 C36 1.3899 . ?
C44 C43 1.3899 . ?
C44 C45 1.3901 . ?
C45 C46 1.3899 . ?
C46 C47 1.3902 . ?
C47 C48 1.3901 . ?
C48 C43 1.3900 . ?
C43 S8 1.632(7) . ?
C15 C16 1.3900 . ?
C15 C14 1.3901 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C13 1.3899 . ?
C13 C14 1.3901 . ?
C13 S3 1.692(5) . ?
C2 C1 1.3900 . ?
C2 C3 1.3901 . ?
C3 C4 1.3900 . ?
C4 C5 1.3896 . ?
C5 C6 1.3902 . ?
C6 C1 1.3899 . ?
C1 S1 1.778(6) . ?
C25 C30 1.4101 . ?
C25 C30B 1.4190 . ?
C25 C26 1.4501 . ?
C25 C26B 1.5361 . ?
C25 S5 1.765(5) . ?
C28 C29B 1.2408 . ?
C28 C29 1.4425 . ?
C28 C27 1.4491 . ?
C28 C27B 1.5148 . ?
C26 C27 1.3024 . ?
C29 C30 1.3195 . ?
C26B C27B 1.4282 . ?
C29B C30B 1.4959 . ?
C39 C38 1.3900 . ?
C39 C40 1.3900 . ?
C41 C40 1.3897 . ?
C41 C42 1.3900 . ?
C42 C37 1.3900 . ?
C37 C38 1.3900 . ?
C37 S7 1.755(6) . ?
Br2 Cd7 2.499(6) . ?
Cd1 S2 2.553(3) . ?
Cd1 S3 2.555(4) . ?
Cd1 S1 2.583(3) . ?
Cd1 Br1B 2.592(3) . ?
Cd1 Br1 2.739(3) . ?
Cd2 S1 2.529(2) . ?
Cd2 S4 2.539(2) . ?
Cd2 S4 2.559(2) 3 ?
Cd2 Se1 2.6367(11) . ?
Cd3 S2 2.531(3) . ?
Cd3 S5 2.535(3) . ?
Cd3 S6 2.553(3) . ?
Cd3 Se1 2.6346(10) . ?
Cd4 S3 2.512(3) . ?
Cd4 S7 2.534(3) . ?
Cd4 S5 2.550(3) 2 ?
Cd4 Se1 2.6376(11) . ?
Cd5 Se1 2.5882(8) 3 ?
Cd5 Se1 2.5882(8) . ?
Cd5 Se1 2.5882(8) 2 ?
Cd5 Se2 2.6003(19) . ?
Cd6 S6 2.525(3) . ?
Cd6 S8 2.530(3) . ?
Cd6 S7 2.566(3) 3 ?
Cd6 Se2 2.6380(8) . ?
Cd7 S8 2.563(4) 3 ?
Cd7 S8 2.563(4) . ?
Cd7 S8 2.563(4) 2 ?
S7 Cd6 2.566(3) 2 ?
S4 Cd2 2.559(2) 2 ?
S5 Cd4 2.550(3) 3 ?
Se2 Cd6 2.6380(8) 3 ?
Se2 Cd6 2.6380(8) 2 ?

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
C24 C19 C20 121.5(11) . . ?
C24 C19 S4 118.1(9) . . ?
C20 C19 S4 120.3(9) . . ?
C22 C23 C24 118.5(13) . . ?
C19 C24 C23 120.8(12) . . ?
C21 C22 C23 120.6(12) . . ?
C19 C20 C21 114.8(13) . . ?
C22 C21 C20 123.4(14) . . ?
C8 C7 C12 120.0 . . ?
C8 C7 S2 112.12(16) . . ?
C12 C7 S2 127.86(16) . . ?
C9 C8 C7 120.0 . . ?
C10 C9 C8 120.0 . . ?
C9 C10 C11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C11 C12 C7 120.0 . . ?
C36 C31 C32 120.0 . . ?
C36 C31 S6 119.50(16) . . ?
C32 C31 S6 118.99(16) . . ?
C33 C32 C31 120.0 . . ?
C32 C33 C34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C43 C44 C45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C45 C46 C47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C43 C48 C47 120.0 . . ?
C44 C43 C48 120.0 . . ?
C44 C43 S8 120.5(2) . . ?
C48 C43 S8 119.1(2) . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C13 C18 C17 120.0 . . ?
C18 C13 C14 120.0 . . ?
C18 C13 S3 112.4(2) . . ?
C14 C13 S3 127.5(2) . . ?
C13 C14 C15 120.0 . . ?
C1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C5 C6 120.0 . . ?
C1 C6 C5 120.0 . . ?
C6 C1 C2 120.0 . . ?
C6 C1 S1 120.26(15) . . ?
C2 C1 S1 119.49(15) . . ?
C30 C25 C30B 62.1 . . ?
C30 C25 C26 115.0 . . ?
C30B C25 C26 90.1 . . ?
C30 C25 C26B 90.3 . . ?
C30B C25 C26B 121.9 . . ?
C26 C25 C26B 54.7 . . ?
C30 C25 S5 124.93(15) . . ?
C30B C25 S5 118.15(16) . . ?
C26 C25 S5 120.08(15) . . ?
C26B C25 S5 119.49(16) . . ?
C29B C28 C29 67.3 . . ?
C29B C28 C27 95.7 . . ?
C29 C28 C27 120.4 . . ?
C29B C28 C27B 127.4 . . ?
C29 C28 C27B 91.3 . . ?
C27 C28 C27B 53.6 . . ?
C27 C26 C25 122.9 . . ?
C26 C27 C28 118.4 . . ?
C30 C29 C28 115.3 . . ?
C29 C30 C25 126.1 . . ?
C27B C26B C25 116.5 . . ?
C26B C27B C28 116.0 . . ?
C28 C29B C30B 120.5 . . ?
C25 C30B C29B 117.1 . . ?
C38 C39 C40 120.0 . . ?
C40 C41 C42 120.0 . . ?
C37 C42 C41 120.0 . . ?
C42 C37 C38 120.0 . . ?
C42 C37 S7 117.0(2) . . ?
C38 C37 S7 122.7(2) . . ?
C39 C38 C37 120.0 . . ?
C41 C40 C39 120.0 . . ?
S2 Cd1 S3 112.17(12) . . ?
S2 Cd1 S1 107.50(9) . . ?
S3 Cd1 S1 109.05(10) . . ?
S2 Cd1 Br1B 111.00(11) . . ?
S3 Cd1 Br1B 110.38(13) . . ?
S1 Cd1 Br1B 106.53(13) . . ?
S2 Cd1 Br1 108.69(11) . . ?
S3 Cd1 Br1 106.12(11) . . ?
S1 Cd1 Br1 113.40(10) . . ?
Br1B Cd1 Br1 6.96(16) . . ?
S1 Cd2 S4 108.86(9) . . ?
S1 Cd2 S4 116.72(8) . 3 ?
S4 Cd2 S4 118.24(11) . 3 ?
S1 Cd2 Se1 102.40(7) . . ?
S4 Cd2 Se1 113.99(6) . . ?
S4 Cd2 Se1 94.85(6) 3 . ?
S2 Cd3 S5 110.19(9) . . ?
S2 Cd3 S6 115.85(10) . . ?
S5 Cd3 S6 118.84(10) . . ?
S2 Cd3 Se1 101.74(7) . . ?
S5 Cd3 Se1 113.16(6) . . ?
S6 Cd3 Se1 94.72(7) . . ?
S3 Cd4 S7 111.19(11) . . ?
S3 Cd4 S5 114.73(12) . 2 ?
S7 Cd4 S5 117.17(10) . 2 ?
S3 Cd4 Se1 101.57(8) . . ?
S7 Cd4 Se1 114.67(9) . . ?
S5 Cd4 Se1 95.53(6) 2 . ?
Se1 Cd5 Se1 109.92(3) 3 . ?
Se1 Cd5 Se1 109.92(3) 3 2 ?
Se1 Cd5 Se1 109.92(3) . 2 ?
Se1 Cd5 Se2 109.02(3) 3 . ?
Se1 Cd5 Se2 109.02(3) . . ?
Se1 Cd5 Se2 109.02(3) 2 . ?
S6 Cd6 S8 112.12(12) . . ?
S6 Cd6 S7 116.10(11) . 3 ?
S8 Cd6 S7 114.54(13) . 3 ?
S6 Cd6 Se2 117.67(8) . . ?
S8 Cd6 Se2 100.42(9) . . ?
S7 Cd6 Se2 93.88(8) 3 . ?
Br2 Cd7 S8 111.36(8) . 3 ?
Br2 Cd7 S8 111.36(8) . . ?
S8 Cd7 S8 107.51(9) 3 . ?
Br2 Cd7 S8 111.36(8) . 2 ?
S8 Cd7 S8 107.51(9) 3 2 ?
S8 Cd7 S8 107.51(9) . 2 ?
C1 S1 Cd2 106.6(2) . . ?
C1 S1 Cd1 104.58(16) . . ?
Cd2 S1 Cd1 107.87(10) . . ?
C31 S6 Cd6 99.73(18) . . ?
C31 S6 Cd3 111.39(19) . . ?
Cd6 S6 Cd3 108.92(10) . . ?
C7 S2 Cd3 106.13(19) . . ?
C7 S2 Cd1 109.93(19) . . ?
Cd3 S2 Cd1 107.89(10) . . ?
C37 S7 Cd4 105.9(2) . . ?
C37 S7 Cd6 108.5(2) . 2 ?
Cd4 S7 Cd6 110.16(11) . 2 ?
C43 S8 Cd6 112.2(3) . . ?
C43 S8 Cd7 113.1(2) . . ?
Cd6 S8 Cd7 111.62(13) . . ?
C13 S3 Cd4 112.0(2) . . ?
C13 S3 Cd1 115.8(3) . . ?
Cd4 S3 Cd1 109.29(12) . . ?
C19 S4 Cd2 102.2(3) . . ?
C19 S4 Cd2 112.8(3) . 2 ?
Cd2 S4 Cd2 109.55(10) . 2 ?
C25 S5 Cd3 104.93(17) . . ?
C25 S5 Cd4 111.46(19) . 3 ?
Cd3 S5 Cd4 109.24(10) . 3 ?
Cd5 Se1 Cd3 108.45(4) . . ?
Cd5 Se1 Cd2 106.69(4) . . ?
Cd3 Se1 Cd2 110.85(4) . . ?
Cd5 Se1 Cd4 106.38(3) . . ?
Cd3 Se1 Cd4 112.87(3) . . ?
Cd2 Se1 Cd4 111.27(4) . . ?
Cd5 Se2 Cd6 106.32(4) . 3 ?
Cd5 Se2 Cd6 106.32(4) . . ?
Cd6 Se2 Cd6 112.43(3) 3 . ?
Cd5 Se2 Cd6 106.32(4) . 2 ?
Cd6 Se2 Cd6 112.43(3) 3 2 ?
Cd6 Se2 Cd6 112.43(3) . 2 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.133
_refine_diff_density_min         -1.885
_refine_diff_density_rms         0.200
_database_code_depnum_ccdc_archive 'CCDC 963650'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C156 H134 Br4 Cd17 N2 S28'
_chemical_formula_weight         5165.06

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'

_cell_length_a                   27.0806(4)
_cell_length_b                   27.0806(4)
_cell_length_c                   86.9594(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     55228.6(13)
_cell_formula_units_Z            12
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    23429
_cell_measurement_theta_min      3.0837
_cell_measurement_theta_max      29.3914

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             27216
_exptl_absorpt_coefficient_mu    3.142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3026
_exptl_absorpt_correction_T_max  0.5722
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean 10.4692
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            92674
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -103
_diffrn_reflns_limit_l_max       103
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10804
_reflns_number_gt                7589
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1185P)²+2217.0244P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10804
_refine_ls_number_parameters     543
_refine_ls_number_restraints     422
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0716
_refine_ls_wR_factor_ref         0.2290
_refine_ls_wR_factor_gt          0.2018
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001

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
Cd1 Cd 0.78611(4) 0.59806(4) 0.494678(12) 0.0533(3) Uani 1 1 d . . .
Cd2 Cd 0.73024(3) 0.43398(3) 0.508160(9) 0.0371(2) Uani 1 1 d . . .
Cd3 Cd 0.80402(3) 0.49179(3) 0.464844(10) 0.0427(2) Uani 1 1 d . . .
Cd4 Cd 0.64328(3) 0.47163(3) 0.474840(10) 0.0424(2) Uani 1 1 d . . .
Cd5 Cd 0.6667 0.3333 0.470118(14) 0.0308(3) Uani 1 3 d S . .
Cd6 Cd 0.76735(4) 0.36429(4) 0.432222(10) 0.0479(2) Uani 1 1 d . . .
Cd7 Cd 0.6667 0.3333 0.39343(2) 0.0679(5) Uani 1 3 d S . .
Br1A Br 0.83715(18) 0.71079(16) 0.50277(6) 0.0738(12) Uani 0.663(9) 1 d P A 1
Br1B Br 0.8387(3) 0.6983(3) 0.50765(14) 0.074(3) Uani 0.337(9) 1 d P A 2
Br2 Br 0.6667 0.3333 0.36435(6) 0.215(3) Uani 1 3 d S A .
S1 S 0.67916(14) 0.55768(14) 0.49213(4) 0.0578(8) Uani 1 1 d . A .
S2 S 0.82841(18) 0.59341(14) 0.46888(5) 0.0744(11) Uani 1 1 d . A .
S3 S 0.80094(13) 0.53684(13) 0.51468(4) 0.0512(8) Uani 1 1 d . A .
S4 S 0.77303(12) 0.37295(12) 0.51573(3) 0.0393(6) Uani 1 1 d . . .
S5 S 0.79828(14) 0.46974(14) 0.43640(4) 0.0577(8) Uani 1 1 d D A .
S6 S 0.67201(14) 0.49597(14) 0.44666(4) 0.0543(8) Uani 1 1 d . A .
S7 S 0.54060(12) 0.40061(13) 0.48157(4) 0.0479(7) Uani 1 1 d . A .
S8 S 0.7555(2) 0.3360(3) 0.40424(5) 0.1014(16) Uani 1 1 d . A .
S9 S 0.71118(10) 0.43397(10) 0.47956(3) 0.0316(5) Uani 1 1 d . A .
S10 S 0.6667 0.3333 0.44118(5) 0.0357(10) Uani 1 3 d S . .
C1 C 0.6738(7) 0.6123(7) 0.4813(3) 0.117(5) Uani 1 1 d DU . .
C2 C 0.6301(8) 0.6221(9) 0.4853(3) 0.139(5) Uani 1 1 d DU A .
C3 C 0.6255(11) 0.6632(10) 0.4769(3) 0.164(6) Uani 1 1 d DU . .
C4 C 0.6580(10) 0.6887(12) 0.4639(3) 0.179(7) Uani 1 1 d DU A .
C5 C 0.7009(11) 0.6773(11) 0.4596(3) 0.173(7) Uani 1 1 d DU . .
C6 C 0.7098(10) 0.6413(10) 0.4692(3) 0.150(6) Uani 1 1 d DU A .
C7 C 0.8996(8) 0.6406(8) 0.4688(2) 0.106(5) Uani 1 1 d DU . .
C8 C 0.9310(8) 0.6602(10) 0.4553(3) 0.144(7) Uani 1 1 d DU A .
C9 C 0.9901(8) 0.6959(10) 0.4551(3) 0.145(7) Uani 1 1 d DU . .
C10 C 1.0190(10) 0.7157(10) 0.4683(3) 0.141(7) Uani 1 1 d DU A .
C11 C 0.9881(8) 0.6979(11) 0.4819(3) 0.150(8) Uani 1 1 d DU . .
C12 C 0.9314(8) 0.6586(10) 0.4822(3) 0.132(7) Uani 1 1 d DU A .
C13 C 0.7755(5) 0.5504(6) 0.53279(16) 0.070(4) Uani 1 1 d D . .
C14 C 0.8104(8) 0.5616(8) 0.54549(16) 0.106(7) Uani 1 1 d D A .
C15 C 0.7928(9) 0.5723(10) 0.5596(2) 0.126(8) Uani 1 1 d D . .
C16 C 0.7414(10) 0.5703(11) 0.5610(2) 0.136(9) Uani 1 1 d D A .
C17 C 0.7069(9) 0.5573(9) 0.54796(19) 0.119(7) Uani 1 1 d D . .
C18 C 0.7235(6) 0.5476(7) 0.53403(17) 0.078(5) Uani 1 1 d D A .
C19 C 0.7814(2) 0.3837(2) 0.53606(5) 0.042(3) Uani 1 1 d G . .
C20 C 0.8237(2) 0.4365(2) 0.54136(5) 0.058(3) Uani 1 1 d G A .
C21 C 0.8328(2) 0.4464(3) 0.55706(6) 0.072(4) Uani 1 1 d G A .
C22 C 0.7996(3) 0.4035(3) 0.56747(5) 0.087(5) Uani 1 1 d G A .
C23 C 0.7573(3) 0.3507(3) 0.56217(5) 0.081(5) Uani 1 1 d G A .
C24 C 0.7482(2) 0.3408(2) 0.54647(5) 0.068(4) Uani 1 1 d G A .
C25A C 0.8580(3) 0.4906(4) 0.43084(6) 0.377(12) Uani 0.678(19) 1 d PGDU A 1
C26A C 0.9548(2) 0.5669(4) 0.43391(7) 0.370(12) Uani 0.678(19) 1 d PGU A 1
C27A C 0.9521(3) 0.5888(4) 0.41967(8) 0.392(14) Uani 0.678(19) 1 d PGU A 1
C28A C 0.9077(2) 0.5178(4) 0.43949(6) 0.372(12) Uani 0.678(19) 1 d PGU A 1
C29A C 0.9024(3) 0.5615(4) 0.41101(7) 0.399(12) Uani 0.678(19) 1 d PGU A 1
C30A C 0.8553(3) 0.5125(4) 0.41660(6) 0.391(12) Uani 0.678(19) 1 d PGU A 1
C25B C 0.8648(2) 0.5196(4) 0.43357(6) 0.116(9) Uani 0.322(19) 1 d PGDU A 2
C26B C 0.9403(3) 0.5274(5) 0.41730(7) 0.135(9) Uani 0.322(19) 1 d PGU A 2
C27B C 0.9433(3) 0.5747(5) 0.41014(7) 0.145(10) Uani 0.322(19) 1 d PGU A 2
C28B C 0.9010(3) 0.4999(4) 0.42902(6) 0.126(9) Uani 0.322(19) 1 d PGU A 2
C29B C 0.9071(3) 0.5945(4) 0.41470(7) 0.134(10) Uani 0.322(19) 1 d PGU A 2
C30B C 0.8678(3) 0.5670(4) 0.42641(7) 0.126(10) Uani 0.322(19) 1 d PGU A 2
C31 C 0.6331(3) 0.5285(3) 0.43843(7) 0.159(5) Uani 1 1 d GU A .
C32 C 0.6459(3) 0.5500(3) 0.42354(7) 0.204(7) Uani 1 1 d GU A .
C33 C 0.6197(3) 0.5786(3) 0.41743(8) 0.224(7) Uani 1 1 d GU A .
C34 C 0.5807(3) 0.5856(3) 0.42619(9) 0.216(7) Uani 1 1 d GU A .
C35 C 0.5679(3) 0.5641(3) 0.44107(9) 0.208(7) Uani 1 1 d GU A .
C36 C 0.5941(3) 0.5355(3) 0.44719(8) 0.189(6) Uani 1 1 d GU A .
C37 C 0.5017(2) 0.4361(3) 0.47712(8) 0.140(6) Uani 1 1 d GU A .
C38 C 0.4431(2) 0.4032(3) 0.47497(8) 0.172(6) Uani 1 1 d GU A .
C39 C 0.4107(3) 0.4293(4) 0.47264(9) 0.184(7) Uani 1 1 d GU A .
C40 C 0.4369(3) 0.4884(4) 0.47247(10) 0.171(6) Uani 1 1 d GU A .
C41 C 0.4955(3) 0.5214(4) 0.47462(9) 0.205(7) Uani 1 1 d GU A .
C42 C 0.5279(3) 0.4953(3) 0.47694(8) 0.194(7) Uani 1 1 d GU A .
C43 C 0.8135(4) 0.3726(5) 0.39217(6) 0.337(7) Uani 1 1 d GU A .
C44 C 0.8626(4) 0.3684(5) 0.39199(6) 0.340(7) Uani 1 1 d GU A .
C45 C 0.9120(4) 0.4111(6) 0.38520(7) 0.343(7) Uani 1 1 d GU A .
C46 C 0.9124(4) 0.4581(6) 0.37860(6) 0.343(7) Uani 1 1 d GU A .
C47 C 0.8633(4) 0.4623(6) 0.37878(6) 0.342(7) Uani 1 1 d GU A .
C48 C 0.8138(4) 0.4195(5) 0.38557(5) 0.339(7) Uani 1 1 d GU A .


_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
Cd1 S1 2.543(3) . ?
Cd1 S2 2.551(4) . ?
Cd1 S3 2.569(4) . ?
Cd1 Br1B 2.608(8) . ?
Cd1 Br1A 2.740(4) . ?
Cd2 S3 2.532(3) . ?
Cd2 S4 2.534(3) . ?
Cd2 S9 2.540(3) . ?
Cd2 S4 2.553(3) 2_655 ?
Cd3 S2 2.513(3) . ?
Cd3 S5 2.531(3) . ?
Cd3 S9 2.544(3) . ?
Cd3 S7 2.552(3) 3_665 ?
Cd4 S1 2.524(3) . ?
Cd4 S7 2.535(3) . ?
Cd4 S9 2.542(3) . ?
Cd4 S6 2.556(3) . ?
Cd5 S9 2.504(2) 3_665 ?
Cd5 S9 2.504(2) . ?
Cd5 S9 2.504(2) 2_655 ?
Cd5 S10 2.517(5) . ?
Cd6 S8 2.523(4) . ?
Cd6 S6 2.530(3) 3_665 ?
Cd6 S10 2.5411(16) . ?
Cd6 S5 2.568(4) . ?
Cd7 Br2 2.529(5) . ?
Cd7 S8 2.551(5) . ?
Cd7 S8 2.551(5) 3_665 ?
Cd7 S8 2.551(5) 2_655 ?
S1 C1 1.818(18) . ?
S2 C7 1.698(18) . ?
S3 C13 1.829(14) . ?
S4 C19 1.787(5) . ?
S4 Cd2 2.553(3) 3_665 ?
S5 C25A 1.501(5) . ?
S5 C25B 1.642(6) . ?
S6 C31 1.824(6) . ?
S6 Cd6 2.530(3) 2_655 ?
S7 C37 1.789(5) . ?
S7 Cd3 2.552(3) 2_655 ?
S8 C43 1.729(10) . ?
S10 Cd6 2.5411(16) 3_665 ?
S10 Cd6 2.5411(16) 2_655 ?
C1 C2 1.381(15) . ?
C1 C6 1.383(17) . ?
C2 C3 1.386(17) . ?
C3 C4 1.389(18) . ?
C4 C5 1.393(18) . ?
C5 C6 1.397(17) . ?
C7 C12 1.386(17) . ?
C7 C8 1.393(17) . ?
C8 C9 1.397(17) . ?
C9 C10 1.339(17) . ?
C10 C11 1.388(17) . ?
C11 C12 1.363(17) . ?
C13 C18 1.374(14) . ?
C13 C14 1.384(15) . ?
C14 C15 1.400(16) . ?
C15 C16 1.370(17) . ?
C16 C17 1.396(17) . ?
C17 C18 1.363(15) . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C25A C30A 1.3899 . ?
C25A C28A 1.3899 . ?
C26A C27A 1.3897 . ?
C26A C28A 1.3901 . ?
C27A C29A 1.3901 . ?
C29A C30A 1.3901 . ?
C25B C30B 1.3901 . ?
C25B C28B 1.3901 . ?
C26B C27B 1.3899 . ?
C26B C28B 1.3900 . ?
C27B C29B 1.3901 . ?
C29B C30B 1.3897 . ?
C31 C36 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3901 . ?

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
S1 Cd1 S2 110.19(14) . . ?
S1 Cd1 S3 107.06(11) . . ?
S2 Cd1 S3 110.17(13) . . ?
S1 Cd1 Br1B 113.4(2) . . ?
S2 Cd1 Br1B 114.0(3) . . ?
S3 Cd1 Br1B 101.4(3) . . ?
S1 Cd1 Br1A 109.46(13) . . ?
S2 Cd1 Br1A 106.99(12) . . ?
S3 Cd1 Br1A 112.99(13) . . ?
Br1B Cd1 Br1A 11.6(3) . . ?
S3 Cd2 S4 108.56(10) . . ?
S3 Cd2 S9 105.14(10) . . ?
S4 Cd2 S9 114.42(9) . . ?
S3 Cd2 S4 115.30(10) . 2_655 ?
S4 Cd2 S4 118.27(12) . 2_655 ?
S9 Cd2 S4 93.82(9) . 2_655 ?
S2 Cd3 S5 110.25(13) . . ?
S2 Cd3 S9 103.98(10) . . ?
S5 Cd3 S9 114.90(10) . . ?
S2 Cd3 S7 114.89(14) . 3_665 ?
S5 Cd3 S7 116.92(11) . 3_665 ?
S9 Cd3 S7 94.36(9) . 3_665 ?
S1 Cd4 S7 109.45(11) . . ?
S1 Cd4 S9 104.62(10) . . ?
S7 Cd4 S9 113.42(9) . . ?
S1 Cd4 S6 113.95(12) . . ?
S7 Cd4 S6 119.60(11) . . ?
S9 Cd4 S6 94.03(10) . . ?
S9 Cd5 S9 109.80(6) 3_665 . ?
S9 Cd5 S9 109.80(6) 3_665 2_655 ?
S9 Cd5 S9 109.80(6) . 2_655 ?
S9 Cd5 S10 109.14(6) 3_665 . ?
S9 Cd5 S10 109.14(6) . . ?
S9 Cd5 S10 109.14(6) 2_655 . ?
S8 Cd6 S6 111.71(15) . 3_665 ?
S8 Cd6 S10 104.07(14) . . ?
S6 Cd6 S10 118.59(11) 3_665 . ?
S8 Cd6 S5 113.29(17) . . ?
S6 Cd6 S5 115.97(11) 3_665 . ?
S10 Cd6 S5 91.33(8) . . ?
Br2 Cd7 S8 111.62(10) . . ?
Br2 Cd7 S8 111.62(10) . 3_665 ?
S8 Cd7 S8 107.24(10) . 3_665 ?
Br2 Cd7 S8 111.62(10) . 2_655 ?
S8 Cd7 S8 107.24(10) . 2_655 ?
S8 Cd7 S8 107.24(10) 3_665 2_655 ?
C1 S1 Cd4 107.1(7) . . ?
C1 S1 Cd1 103.4(6) . . ?
Cd4 S1 Cd1 106.19(11) . . ?
C7 S2 Cd3 113.7(7) . . ?
C7 S2 Cd1 109.5(7) . . ?
Cd3 S2 Cd1 107.35(13) . . ?
C13 S3 Cd2 105.1(4) . . ?
C13 S3 Cd1 104.9(5) . . ?
Cd2 S3 Cd1 106.38(11) . . ?
C19 S4 Cd2 102.28(19) . . ?
C19 S4 Cd2 113.4(2) . 3_665 ?
Cd2 S4 Cd2 108.74(10) . 3_665 ?
C25A S5 C25B 27.17(10) . . ?
C25A S5 Cd3 107.4(3) . . ?
C25B S5 Cd3 92.3(3) . . ?
C25A S5 Cd6 93.7(4) . . ?
C25B S5 Cd6 120.5(4) . . ?
Cd3 S5 Cd6 110.36(13) . . ?
C31 S6 Cd6 104.8(3) . 2_655 ?
C31 S6 Cd4 109.0(3) . . ?
Cd6 S6 Cd4 107.60(12) 2_655 . ?
C37 S7 Cd4 105.1(3) . . ?
C37 S7 Cd3 111.3(3) . 2_655 ?
Cd4 S7 Cd3 108.20(11) . 2_655 ?
C43 S8 Cd6 118.1(4) . . ?
C43 S8 Cd7 111.4(4) . . ?
Cd6 S8 Cd7 109.79(17) . . ?
Cd5 S9 Cd2 107.96(9) . . ?
Cd5 S9 Cd4 109.42(9) . . ?
Cd2 S9 Cd4 110.22(10) . . ?
Cd5 S9 Cd3 107.14(9) . . ?
Cd2 S9 Cd3 110.74(9) . . ?
Cd4 S9 Cd3 111.25(9) . . ?
Cd5 S10 Cd6 107.84(10) . . ?
Cd5 S10 Cd6 107.84(10) . 3_665 ?
Cd6 S10 Cd6 111.05(9) . 3_665 ?
Cd5 S10 Cd6 107.84(10) . 2_655 ?
Cd6 S10 Cd6 111.05(9) . 2_655 ?
Cd6 S10 Cd6 111.05(9) 3_665 2_655 ?
C2 C1 C6 120.8(19) . . ?
C2 C1 S1 116.8(15) . . ?
C6 C1 S1 122.3(12) . . ?
C1 C2 C3 116.7(19) . . ?
C2 C3 C4 123(2) . . ?
C3 C4 C5 120(2) . . ?
C4 C5 C6 117(2) . . ?
C1 C6 C5 122(2) . . ?
C12 C7 C8 115.0(19) . . ?
C12 C7 S2 122.3(14) . . ?
C8 C7 S2 122.5(15) . . ?
C7 C8 C9 123(2) . . ?
C10 C9 C8 120(2) . . ?
C9 C10 C11 117(2) . . ?
C12 C11 C10 123(2) . . ?
C11 C12 C7 121(2) . . ?
C18 C13 C14 121.1(15) . . ?
C18 C13 S3 122.3(10) . . ?
C14 C13 S3 116.5(11) . . ?
C13 C14 C15 118.7(17) . . ?
C16 C15 C14 120.6(18) . . ?
C15 C16 C17 118.8(18) . . ?
C18 C17 C16 121.6(18) . . ?
C17 C18 C13 119.1(16) . . ?
C20 C19 C24 120.0 . . ?
C20 C19 S4 117.86(18) . . ?
C24 C19 S4 122.12(18) . . ?
C19 C20 C21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C24 120.0 . . ?
C23 C24 C19 120.0 . . ?
C30A C25A C28A 120.0 . . ?
C30A C25A S5 99.9(2) . . ?
C28A C25A S5 127.0(2) . . ?
C27A C26A C28A 120.0 . . ?
C26A C27A C29A 120.0 . . ?
C25A C28A C26A 120.0 . . ?
C27A C29A C30A 120.0 . . ?
C25A C30A C29A 120.0 . . ?
C30B C25B C28B 120.0 . . ?
C30B C25B S5 111.2(3) . . ?
C28B C25B S5 114.8(3) . . ?
C27B C26B C28B 120.0 . . ?
C26B C27B C29B 120.0 . . ?
C26B C28B C25B 120.0 . . ?
C30B C29B C27B 120.0 . . ?
C29B C30B C25B 120.0 . . ?
C36 C31 C32 120.0 . . ?
C36 C31 S6 120.8(2) . . ?
C32 C31 S6 119.0(2) . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C35 C34 C33 120.0 . . ?
C34 C35 C36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C38 C37 C42 120.0 . . ?
C38 C37 S7 118.3(2) . . ?
C42 C37 S7 121.6(2) . . ?
C37 C38 C39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C39 C40 C41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C41 C42 C37 120.0 . . ?
C44 C43 C48 120.0 . . ?
C44 C43 S8 126.2(3) . . ?
C48 C43 S8 111.4(3) . . ?
C43 C44 C45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C46 C47 C48 120.0 . . ?
C43 C48 C47 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.426
_refine_diff_density_min         -2.020
_refine_diff_density_rms         0.211

########End
_database_code_depnum_ccdc_archive 'CCDC 963651'
