# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2004


data_global

_journal_coden_Cambridge         1145

loop_
_publ_author_name
'Jun Tanabe'
'Hiroshi Terao'
'Michio M. Matsushita'
'Tadashi Sugawara'
'Tomoyuki Kudo'
'Toru Tejima'
'Akira Izuoka'
'Yuzo Kawada'

_publ_contact_author_name        'Prof Tadashi Sugawara'
_publ_contact_author_address     
;
Department of Basic Science
The University of Tokyo
Komaba 3-8-1
Meguro-Ku
Tokyo
153-8902
JAPAN
;

_publ_contact_author_email       SUGA@PENTACLE.C.U-TOKYO.AC.JP

_publ_requested_journal          'Journal of Materials Chemistry'

_publ_section_title              
;
Polyhedral Building Block with Specific Facial
Interaction for Conducting Supramolecular Self-Assembly
;

data_gammma-CPD
_database_code_depnum_ccdc_archive 'CCDC 199240'
#------------------------------------------------------------------------------
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            gammma-CPD
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H24 S8 Se8'
_chemical_formula_weight         1200.59

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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '

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

_cell_length_a                   23.1973(14)
_cell_length_b                   25.3249(16)
_cell_length_c                   12.4439(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.2130(10)
_cell_angle_gamma                90.00
_cell_volume                     7116.9(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4544
_exptl_absorpt_coefficient_mu    8.703
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48651
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         28.30
_reflns_number_total             16545
_reflns_number_gt                12990
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT & SADABS'
_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^)+(0.0550P)^2^+1.4783P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16545
_refine_ls_number_parameters     785
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1111
_refine_ls_wR_factor_gt          0.1054
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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
Se1 Se 0.46049(2) 0.678380(19) 0.50445(4) 0.02998(12) Uani 1 1 d . . .
Se2 Se 0.48092(2) 0.772281(18) 0.31260(5) 0.03170(12) Uani 1 1 d . . .
Se3 Se 0.57307(2) 0.403226(18) 0.11067(4) 0.02999(12) Uani 1 1 d . . .
Se4 Se 0.62319(2) 0.494969(19) -0.06732(4) 0.03056(12) Uani 1 1 d . . .
Se5 Se 0.65254(2) 0.52690(2) 0.68846(5) 0.03734(13) Uani 1 1 d . . .
Se6 Se 0.71560(2) 0.427491(19) 0.55375(5) 0.03323(12) Uani 1 1 d . . .
Se7 Se 0.70283(2) 0.770017(19) 0.16720(5) 0.03511(13) Uani 1 1 d . . .
Se8 Se 0.77758(2) 0.682145(19) 0.04636(4) 0.03184(12) Uani 1 1 d . . .
Se9 Se -0.04758(2) 0.53292(2) 0.68059(6) 0.04181(15) Uani 1 1 d . . .
Se10 Se 0.08498(2) 0.470627(18) 0.66141(4) 0.02988(12) Uani 1 1 d . . .
Se11 Se 0.16738(2) 0.826179(18) 0.98036(4) 0.02998(12) Uani 1 1 d . . .
Se12 Se 0.30213(2) 0.76983(2) 0.92944(5) 0.03800(13) Uani 1 1 d . . .
Se13 Se -0.14795(2) 0.71992(2) 0.83126(5) 0.03289(12) Uani 1 1 d . A .
Se15 Se 0.16599(2) 0.500686(18) 1.13881(4) 0.03039(12) Uani 1 1 d . . .
S1 S 0.46373(6) 0.59669(5) 0.31415(11) 0.0296(3) Uani 1 1 d . . .
S2 S 0.49353(6) 0.67430(4) 0.16165(11) 0.0296(3) Uani 1 1 d . . .
S3 S 0.52835(6) 0.50354(4) 0.20786(11) 0.0286(3) Uani 1 1 d . . .
S4 S 0.56470(6) 0.57940(4) 0.05722(11) 0.0296(3) Uani 1 1 d . . .
S5 S 0.70885(6) 0.60413(5) 0.54851(12) 0.0354(3) Uani 1 1 d . . .
S6 S 0.76453(5) 0.52244(4) 0.43980(11) 0.0297(3) Uani 1 1 d . . .
S7 S 0.72581(6) 0.69055(5) 0.36990(11) 0.0327(3) Uani 1 1 d . . .
S8 S 0.78605(5) 0.61267(5) 0.25815(11) 0.0306(3) Uani 1 1 d . . .
S9 S 0.03138(6) 0.63547(5) 0.72627(13) 0.0355(3) Uani 1 1 d . . .
S10 S 0.14014(5) 0.58251(5) 0.69654(11) 0.0294(3) Uani 1 1 d . B .
S11 S 0.10587(6) 0.74006(5) 0.81328(12) 0.0337(3) Uani 1 1 d . B .
S12 S 0.21570(6) 0.69094(5) 0.78420(11) 0.0339(3) Uani 1 1 d . . .
S13 S -0.04598(5) 0.66414(5) 1.00597(12) 0.0330(3) Uani 1 1 d . . .
S14 S 0.03238(6) 0.75493(4) 1.04179(11) 0.0313(3) Uani 1 1 d . A .
S15 S 0.06653(5) 0.58514(5) 1.07763(12) 0.0317(3) Uani 1 1 d . . .
S16 S 0.14849(6) 0.67565(5) 1.09528(13) 0.0360(3) Uani 1 1 d . B .
C1 C 0.4991(2) 0.60770(17) 0.2053(4) 0.0248(10) Uani 1 1 d . . .
C2 C 0.5271(2) 0.56976(17) 0.1627(4) 0.0247(10) Uani 1 1 d . . .
C3 C 0.4723(2) 0.66264(18) 0.3612(4) 0.0271(10) Uani 1 1 d . . .
C4 C 0.4849(2) 0.69811(18) 0.2913(4) 0.0284(10) Uani 1 1 d . . .
C5 C 0.5674(2) 0.47806(17) 0.1130(4) 0.0255(10) Uani 1 1 d . . .
C6 C 0.5847(2) 0.51302(18) 0.0467(4) 0.0268(10) Uani 1 1 d . . .
C7 C 0.7423(2) 0.58871(18) 0.4395(4) 0.0293(11) Uani 1 1 d . . .
C8 C 0.7503(2) 0.62458(17) 0.3655(4) 0.0275(10) Uani 1 1 d . . .
C9 C 0.6926(2) 0.53827(19) 0.5731(4) 0.0294(11) Uani 1 1 d . . .
C10 C 0.7181(2) 0.50105(18) 0.5255(4) 0.0274(10) Uani 1 1 d . . .
C11 C 0.7284(2) 0.70396(17) 0.2320(4) 0.0268(10) Uani 1 1 d . . .
C12 C 0.7563(2) 0.66889(18) 0.1819(4) 0.0277(10) Uani 1 1 d . . .
C13 C 0.1081(2) 0.64048(18) 0.7341(4) 0.0267(10) Uani 1 1 d . . .
C14 C 0.1389(2) 0.68418(18) 0.7705(4) 0.0283(10) Uani 1 1 d . B .
C15 C 0.0261(2) 0.56834(17) 0.6915(4) 0.0278(10) Uani 1 1 d . . .
C16 C 0.0756(2) 0.54401(17) 0.6800(4) 0.0260(10) Uani 1 1 d . B .
C17 C 0.1725(2) 0.76950(17) 0.8831(4) 0.0271(10) Uani 1 1 d . . .
C18 C 0.2229(2) 0.74689(18) 0.8702(4) 0.0287(10) Uani 1 1 d . . .
C19 C 0.0274(2) 0.68583(17) 1.0430(4) 0.0244(10) Uani 1 1 d . . .
C20 C 0.0744(2) 0.65400(17) 1.0674(4) 0.0248(10) Uani 1 1 d . . .
C21 C -0.0708(2) 0.72038(18) 0.9252(4) 0.0272(10) Uani 1 1 d . A .
C22 C -0.0351(2) 0.76253(18) 0.9454(4) 0.0280(10) Uani 1 1 d . . .
C23 C 0.1426(2) 0.57163(18) 1.1017(4) 0.0276(10) Uani 1 1 d . B .
C24 C 0.1792(2) 0.61178(19) 1.1052(5) 0.0312(11) Uani 1 1 d . . .
C25 C 0.4898(2) 0.61126(19) 0.5755(4) 0.0305(11) Uani 1 1 d . . .
H1 H 0.4819 0.6106 0.6487 0.037 Uiso 1 1 calc R . .
H2 H 0.4676 0.5826 0.5335 0.037 Uiso 1 1 calc R . .
C26 C 0.5559(2) 0.60104(18) 0.5859(4) 0.0313(11) Uani 1 1 d . . .
H3 H 0.5662 0.6094 0.5165 0.038 Uiso 1 1 calc R . .
H4 H 0.5789 0.6239 0.6425 0.038 Uiso 1 1 calc R . .
C27 C 0.5712(2) 0.5441(2) 0.6154(5) 0.0379(13) Uani 1 1 d . . .
H5 H 0.5609 0.5236 0.5479 0.046 Uiso 1 1 calc R . .
H6 H 0.5458 0.5322 0.6626 0.046 Uiso 1 1 calc R . .
C28 C 0.5654(2) 0.7913(2) 0.3422(5) 0.0374(12) Uani 1 1 d . . .
H7 H 0.5689 0.8294 0.3469 0.045 Uiso 1 1 calc R . .
H8 H 0.5852 0.7769 0.4134 0.045 Uiso 1 1 calc R . .
C29 C 0.5970(2) 0.77182(19) 0.2564(5) 0.0333(12) Uani 1 1 d . . .
H9 H 0.5739 0.7809 0.1835 0.040 Uiso 1 1 calc R . .
H10 H 0.6002 0.7337 0.2607 0.040 Uiso 1 1 calc R . .
C30 C 0.6588(2) 0.79574(19) 0.2723(5) 0.0337(12) Uani 1 1 d . . .
H11 H 0.6812 0.7879 0.3465 0.040 Uiso 1 1 calc R . .
H12 H 0.6552 0.8338 0.2656 0.040 Uiso 1 1 calc R . .
C31 C 0.6508(2) 0.39466(19) 0.2110(5) 0.0343(12) Uani 1 1 d . . .
H13 H 0.6607 0.3574 0.2173 0.041 Uiso 1 1 calc R . .
H14 H 0.6804 0.4122 0.1796 0.041 Uiso 1 1 calc R . .
C32 C 0.6536(2) 0.4171(2) 0.3263(5) 0.0353(12) Uani 1 1 d . . .
H15 H 0.6501 0.4552 0.3222 0.042 Uiso 1 1 calc R . .
H16 H 0.6207 0.4034 0.3541 0.042 Uiso 1 1 calc R . .
C33 C 0.7101(2) 0.40234(19) 0.4025(5) 0.0332(12) Uani 1 1 d . . .
H17 H 0.7426 0.4170 0.3752 0.040 Uiso 1 1 calc R . .
H18 H 0.7140 0.3642 0.4034 0.040 Uiso 1 1 calc R . .
C34 C 0.6983(2) 0.53089(18) -0.0136(4) 0.0297(11) Uani 1 1 d . . .
H19 H 0.7138 0.5205 0.0626 0.036 Uiso 1 1 calc R . .
H20 H 0.7259 0.5182 -0.0557 0.036 Uiso 1 1 calc R . .
C35 C 0.6975(2) 0.59068(19) -0.0187(4) 0.0306(11) Uani 1 1 d . . .
H21 H 0.6837 0.6048 0.0434 0.037 Uiso 1 1 calc R . .
H22 H 0.6705 0.6022 -0.0861 0.037 Uiso 1 1 calc R . .
C36 C 0.7594(2) 0.61124(19) -0.0159(5) 0.0328(11) Uani 1 1 d . . .
H23 H 0.7651 0.6113 -0.0908 0.039 Uiso 1 1 calc R . .
H24 H 0.7878 0.5867 0.0265 0.039 Uiso 1 1 calc R . .
C37 C -0.1009(2) 0.5932(2) 0.6353(5) 0.0361(12) Uani 1 1 d . . .
H25 H -0.0834 0.6168 0.5902 0.043 Uiso 1 1 calc R B .
H26 H -0.1381 0.5805 0.5905 0.043 Uiso 1 1 calc R . .
C38 C -0.1131(2) 0.6245(2) 0.7353(5) 0.0378(12) Uani 1 1 d . . .
H27 H -0.1447 0.6072 0.7614 0.045 Uiso 1 1 calc R . .
H28 H -0.0779 0.6240 0.7949 0.045 Uiso 1 1 calc R . .
C39 C -0.1304(2) 0.6807(2) 0.7058(5) 0.0372(12) Uani 1 1 d . . .
H29 H -0.1650 0.6812 0.6449 0.045 Uiso 1 1 calc R B .
H30 H -0.0984 0.6982 0.6815 0.045 Uiso 1 1 calc R . .
C40 C 0.0816(2) 0.44956(18) 0.8128(4) 0.0314(11) Uani 1 1 d . . .
H31 H 0.0407 0.4509 0.8192 0.038 Uiso 1 1 calc R . .
H32 H 0.0949 0.4133 0.8248 0.038 Uiso 1 1 calc R . .
C41 C 0.1187(2) 0.48382(18) 0.9022(4) 0.0311(11) Uani 1 1 d . . .
H33 H 0.1062 0.5203 0.8904 0.037 Uiso 1 1 calc R . .
H34 H 0.1600 0.4816 0.8987 0.037 Uiso 1 1 calc R . .
C42 C 0.1119(2) 0.46578(18) 1.0158(4) 0.0317(11) Uani 1 1 d . . .
H35 H 0.1186 0.4280 1.0221 0.038 Uiso 1 1 calc R . .
H36 H 0.0715 0.4724 1.0215 0.038 Uiso 1 1 calc R . .
C43 C 0.1206(2) 0.8781(2) 0.8769(5) 0.0361(12) Uani 1 1 d . . .
Se14 Se -0.05542(14) 0.83301(10) 0.89450(16) 0.0319(4) Uani 0.75 1 d P A 1
Se16 Se 0.26008(3) 0.59991(3) 1.09916(7) 0.03467(17) Uani 0.75 1 d P B 1
C46 C 0.0542(3) 0.8664(3) 0.8389(7) 0.0333(16) Uani 0.75 1 d P A 1
C47 C 0.0232(3) 0.8674(2) 0.9330(6) 0.0287(14) Uani 0.75 1 d P A 1
C48 C 0.3272(4) 0.7100(3) 1.0307(7) 0.0359(18) Uani 0.75 1 d P B 1
C49 C 0.2956(4) 0.7111(3) 1.1268(8) 0.037(2) Uani 0.75 1 d P B 1
C50 C 0.2985(3) 0.6596(3) 1.1893(6) 0.0409(18) Uani 0.75 1 d P B 1
Se17 Se 0.26312(8) 0.61379(7) 1.18332(17) 0.0247(4) Uani 0.25 1 d P B 2
Se18 Se -0.0594(4) 0.8255(3) 0.8614(5) 0.0300(11) Uani 0.25 1 d P A 2
C44 C 0.0559(10) 0.8768(7) 0.904(2) 0.025(4) Uani 0.25 1 d P A 2
C45 C 0.0192(10) 0.8402(8) 0.8207(17) 0.034(5) Uani 0.25 1 d P A 2
C51 C 0.3108(12) 0.7313(14) 1.088(2) 0.052(8) Uani 0.25 1 d P B 2
C52 C 0.3391(17) 0.6849(15) 1.066(4) 0.106(17) Uani 0.25 1 d P B 2
C53 C 0.2932(11) 0.6419(9) 1.057(2) 0.044(6) Uani 0.25 1 d P B 2

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
Se1 0.0315(3) 0.0315(2) 0.0292(3) -0.0025(2) 0.0115(2) 0.0065(2)
Se2 0.0368(3) 0.0231(2) 0.0381(3) -0.0023(2) 0.0147(2) 0.0037(2)
Se3 0.0345(3) 0.0222(2) 0.0334(3) -0.00022(19) 0.0081(2) 0.00235(19)
Se4 0.0325(3) 0.0311(2) 0.0323(3) -0.0059(2) 0.0162(2) -0.0039(2)
Se5 0.0412(3) 0.0411(3) 0.0352(3) 0.0132(2) 0.0200(2) 0.0127(2)
Se6 0.0421(3) 0.0231(2) 0.0362(3) 0.0069(2) 0.0125(2) 0.0015(2)
Se7 0.0339(3) 0.0252(2) 0.0466(3) 0.0086(2) 0.0099(2) 0.0024(2)
Se8 0.0364(3) 0.0270(2) 0.0345(3) 0.0027(2) 0.0130(2) -0.0062(2)
Se9 0.0274(3) 0.0276(3) 0.0712(4) -0.0012(3) 0.0130(3) -0.0037(2)
Se10 0.0360(3) 0.0199(2) 0.0368(3) -0.00285(19) 0.0146(2) -0.00123(19)
Se11 0.0348(3) 0.0255(2) 0.0272(3) -0.00215(19) 0.0021(2) -0.0032(2)
Se12 0.0327(3) 0.0375(3) 0.0422(3) -0.0096(2) 0.0051(2) -0.0108(2)
Se13 0.0254(3) 0.0372(3) 0.0355(3) -0.0008(2) 0.0058(2) 0.0081(2)
Se15 0.0317(3) 0.0240(2) 0.0362(3) 0.0049(2) 0.0093(2) 0.00439(19)
S1 0.0360(7) 0.0239(5) 0.0331(7) -0.0024(5) 0.0166(6) -0.0009(5)
S2 0.0393(7) 0.0225(5) 0.0288(7) -0.0004(5) 0.0112(6) 0.0027(5)
S3 0.0349(7) 0.0232(5) 0.0318(7) 0.0028(5) 0.0160(5) 0.0022(5)
S4 0.0369(7) 0.0229(5) 0.0336(7) 0.0019(5) 0.0176(6) 0.0006(5)
S5 0.0505(8) 0.0227(6) 0.0395(8) -0.0008(5) 0.0239(7) 0.0017(5)
S6 0.0322(6) 0.0226(5) 0.0391(7) 0.0026(5) 0.0177(6) 0.0011(5)
S7 0.0414(7) 0.0222(5) 0.0380(7) 0.0028(5) 0.0165(6) 0.0027(5)
S8 0.0306(6) 0.0262(6) 0.0386(7) 0.0058(5) 0.0154(6) 0.0039(5)
S9 0.0290(7) 0.0213(5) 0.0558(9) -0.0023(6) 0.0092(6) 0.0008(5)
S10 0.0284(6) 0.0229(5) 0.0389(7) -0.0018(5) 0.0115(5) -0.0035(5)
S11 0.0307(6) 0.0229(5) 0.0411(8) -0.0027(5) -0.0050(6) -0.0001(5)
S12 0.0325(7) 0.0323(6) 0.0360(7) -0.0102(5) 0.0061(6) -0.0058(5)
S13 0.0268(6) 0.0260(6) 0.0445(8) 0.0090(5) 0.0049(6) -0.0009(5)
S14 0.0330(7) 0.0201(5) 0.0381(7) 0.0007(5) 0.0024(6) 0.0013(5)
S15 0.0272(6) 0.0208(5) 0.0473(8) 0.0007(5) 0.0090(6) 0.0012(5)
S16 0.0270(6) 0.0235(6) 0.0555(9) 0.0064(6) 0.0053(6) -0.0007(5)
C1 0.023(2) 0.025(2) 0.026(2) 0.0018(19) 0.005(2) 0.0008(18)
C2 0.026(2) 0.024(2) 0.025(2) 0.0014(19) 0.006(2) -0.0027(18)
C3 0.024(2) 0.025(2) 0.032(3) -0.005(2) 0.008(2) 0.0054(19)
C4 0.034(3) 0.023(2) 0.028(3) -0.0046(19) 0.009(2) 0.004(2)
C5 0.026(2) 0.024(2) 0.028(3) -0.0024(19) 0.010(2) 0.0021(18)
C6 0.030(3) 0.025(2) 0.027(3) -0.0010(19) 0.011(2) 0.0031(19)
C7 0.029(3) 0.023(2) 0.039(3) -0.001(2) 0.012(2) -0.0005(19)
C8 0.026(2) 0.021(2) 0.037(3) -0.002(2) 0.010(2) -0.0011(18)
C9 0.033(3) 0.032(2) 0.026(3) 0.007(2) 0.012(2) 0.002(2)
C10 0.027(2) 0.024(2) 0.033(3) 0.002(2) 0.010(2) 0.0007(19)
C11 0.026(2) 0.020(2) 0.035(3) 0.0044(19) 0.008(2) -0.0036(18)
C12 0.027(2) 0.027(2) 0.031(3) 0.003(2) 0.009(2) -0.0035(19)
C13 0.026(2) 0.025(2) 0.029(3) 0.0031(19) 0.006(2) -0.0021(19)
C14 0.035(3) 0.022(2) 0.025(3) 0.0025(19) 0.003(2) -0.001(2)
C15 0.026(2) 0.020(2) 0.038(3) -0.0005(19) 0.008(2) -0.0025(18)
C16 0.029(2) 0.020(2) 0.030(3) -0.0003(19) 0.007(2) -0.0034(18)
C17 0.036(3) 0.020(2) 0.021(2) 0.0004(18) -0.001(2) -0.0056(19)
C18 0.028(2) 0.029(2) 0.027(3) -0.004(2) 0.002(2) -0.007(2)
C19 0.029(2) 0.018(2) 0.028(3) 0.0020(18) 0.010(2) 0.0001(18)
C20 0.030(2) 0.022(2) 0.024(2) 0.0004(18) 0.010(2) -0.0034(19)
C21 0.027(2) 0.029(2) 0.025(3) 0.0041(19) 0.006(2) 0.0060(19)
C22 0.029(3) 0.025(2) 0.031(3) 0.003(2) 0.009(2) 0.0045(19)
C23 0.027(2) 0.025(2) 0.032(3) 0.0049(19) 0.008(2) 0.0086(19)
C24 0.024(2) 0.029(2) 0.042(3) 0.008(2) 0.009(2) 0.007(2)
C25 0.029(3) 0.033(3) 0.030(3) 0.000(2) 0.008(2) 0.003(2)
C26 0.033(3) 0.027(2) 0.035(3) 0.002(2) 0.010(2) 0.002(2)
C27 0.034(3) 0.032(3) 0.053(4) 0.007(2) 0.019(3) -0.002(2)
C28 0.037(3) 0.032(3) 0.042(3) -0.001(2) 0.006(3) 0.000(2)
C29 0.033(3) 0.025(2) 0.041(3) -0.003(2) 0.005(2) 0.002(2)
C30 0.038(3) 0.023(2) 0.039(3) -0.002(2) 0.006(2) 0.002(2)
C31 0.032(3) 0.027(2) 0.043(3) 0.005(2) 0.009(2) 0.006(2)
C32 0.031(3) 0.032(3) 0.043(3) 0.004(2) 0.009(2) 0.002(2)
C33 0.033(3) 0.024(2) 0.044(3) 0.004(2) 0.011(2) 0.001(2)
C34 0.025(2) 0.029(2) 0.035(3) 0.001(2) 0.009(2) 0.0003(19)
C35 0.029(3) 0.029(2) 0.036(3) 0.001(2) 0.010(2) 0.002(2)
C36 0.034(3) 0.026(2) 0.041(3) -0.001(2) 0.014(2) -0.001(2)
C37 0.026(3) 0.040(3) 0.043(3) -0.006(2) 0.007(2) 0.003(2)
C38 0.040(3) 0.034(3) 0.041(3) 0.000(2) 0.013(3) 0.002(2)
C39 0.036(3) 0.040(3) 0.038(3) 0.002(2) 0.014(2) 0.004(2)
C40 0.039(3) 0.023(2) 0.035(3) 0.002(2) 0.014(2) -0.001(2)
C41 0.032(3) 0.023(2) 0.039(3) 0.003(2) 0.009(2) -0.001(2)
C42 0.028(3) 0.025(2) 0.043(3) 0.002(2) 0.008(2) 0.001(2)
C43 0.037(3) 0.029(2) 0.043(3) 0.010(2) 0.008(3) 0.008(2)
Se14 0.0327(6) 0.0226(7) 0.0365(10) 0.0055(6) -0.0004(8) 0.0030(5)
Se16 0.0268(3) 0.0277(3) 0.0506(5) -0.0019(3) 0.0111(3) 0.0014(3)
C46 0.042(4) 0.036(4) 0.026(4) 0.003(3) 0.014(4) 0.005(3)
C47 0.035(4) 0.024(3) 0.030(4) 0.000(3) 0.014(3) -0.002(3)
C48 0.030(4) 0.029(4) 0.044(5) 0.004(4) 0.000(4) 0.011(3)
C49 0.041(5) 0.038(4) 0.034(5) 0.004(3) 0.013(4) -0.010(3)
C50 0.044(4) 0.034(4) 0.038(4) 0.003(3) -0.003(3) -0.003(3)
Se17 0.0243(9) 0.0285(9) 0.0220(10) 0.0019(8) 0.0068(8) 0.0000(7)
Se18 0.0272(19) 0.023(2) 0.039(3) 0.0039(19) 0.005(2) 0.0038(14)
C44 0.040(13) 0.014(8) 0.026(12) 0.000(8) 0.017(11) 0.008(8)
C45 0.043(12) 0.031(10) 0.023(11) 0.002(8) -0.003(9) -0.020(10)
C51 0.030(14) 0.10(3) 0.015(13) -0.019(15) -0.017(10) 0.026(15)
C52 0.07(2) 0.05(2) 0.18(5) -0.02(2) 0.00(3) 0.042(19)
C53 0.064(16) 0.032(11) 0.043(14) 0.003(10) 0.029(12) 0.013(11)

_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
Se1 C3 1.906(5) . ?
Se1 C25 1.964(5) . ?
Se2 C4 1.902(5) . ?
Se2 C28 1.970(5) . ?
Se3 C5 1.900(4) . ?
Se3 C31 1.957(5) . ?
Se4 C6 1.896(5) . ?
Se4 C34 1.945(5) . ?
Se5 C9 1.902(5) . ?
Se5 C27 1.948(5) . ?
Se6 C10 1.899(5) . ?
Se6 C33 1.963(5) . ?
Se7 C11 1.893(4) . ?
Se7 C30 1.946(5) . ?
Se8 C12 1.892(5) . ?
Se8 C36 1.963(5) . ?
Se9 C15 1.908(5) . ?
Se9 C37 1.964(5) . ?
Se10 C16 1.892(4) . ?
Se10 C40 1.977(5) . ?
Se11 C17 1.899(5) . ?
Se11 C43 1.982(5) . ?
Se12 C18 1.908(5) . ?
Se12 C48 1.972(8) . ?
Se12 C51 2.17(3) . ?
Se13 C21 1.901(5) . ?
Se13 C39 1.970(5) . ?
Se15 C23 1.903(4) . ?
Se15 C42 1.955(5) . ?
S1 C1 1.759(5) . ?
S1 C3 1.766(5) . ?
S2 C1 1.768(5) . ?
S2 C4 1.776(5) . ?
S3 C5 1.766(5) . ?
S3 C2 1.767(5) . ?
S4 C2 1.752(5) . ?
S4 C6 1.757(5) . ?
S5 C9 1.752(5) . ?
S5 C7 1.754(5) . ?
S6 C7 1.756(5) . ?
S6 C10 1.765(5) . ?
S7 C11 1.764(5) . ?
S7 C8 1.769(5) . ?
S8 C8 1.753(5) . ?
S8 C12 1.762(5) . ?
S9 C15 1.752(5) . ?
S9 C13 1.765(5) . ?
S10 C13 1.756(5) . ?
S10 C16 1.760(5) . ?
S11 C14 1.749(5) . ?
S11 C17 1.757(5) . ?
S12 C14 1.758(5) . ?
S12 C18 1.760(5) . ?
S13 C19 1.748(5) . ?
S13 C21 1.762(5) . ?
S14 C22 1.751(5) . ?
S14 C19 1.754(4) . ?
S15 C23 1.754(5) . ?
S15 C20 1.761(5) . ?
S16 C20 1.760(5) . ?
S16 C24 1.761(5) . ?
C1 C2 1.335(6) . ?
C3 C4 1.329(7) . ?
C5 C6 1.334(7) . ?
C7 C8 1.336(7) . ?
C9 C10 1.323(7) . ?
C11 C12 1.334(7) . ?
C13 C14 1.339(6) . ?
C15 C16 1.338(7) . ?
C17 C18 1.344(7) . ?
C19 C20 1.334(6) . ?
C21 C22 1.339(7) . ?
C22 Se14 1.917(5) . ?
C22 Se18 1.919(9) . ?
C23 C24 1.320(7) . ?
C24 Se16 1.918(5) . ?
C24 Se17 1.967(5) . ?
C25 C26 1.532(6) . ?
C25 H1 0.9700 . ?
C25 H2 0.9700 . ?
C26 C27 1.509(7) . ?
C26 H3 0.9700 . ?
C26 H4 0.9700 . ?
C27 H5 0.9700 . ?
C27 H6 0.9700 . ?
C28 C29 1.509(7) . ?
C28 H7 0.9700 . ?
C28 H8 0.9700 . ?
C29 C30 1.528(7) . ?
C29 H9 0.9700 . ?
C29 H10 0.9700 . ?
C30 H11 0.9700 . ?
C30 H12 0.9700 . ?
C31 C32 1.531(8) . ?
C31 H13 0.9700 . ?
C31 H14 0.9700 . ?
C32 C33 1.479(7) . ?
C32 H15 0.9700 . ?
C32 H16 0.9700 . ?
C33 H17 0.9700 . ?
C33 H18 0.9700 . ?
C34 C35 1.515(6) . ?
C34 H19 0.9700 . ?
C34 H20 0.9700 . ?
C35 C36 1.519(7) . ?
C35 H21 0.9700 . ?
C35 H22 0.9700 . ?
C36 H23 0.9700 . ?
C36 H24 0.9700 . ?
C37 C38 1.555(7) . ?
C37 H25 0.9700 . ?
C37 H26 0.9700 . ?
C38 C39 1.503(7) . ?
C38 H27 0.9700 . ?
C38 H28 0.9700 . ?
C39 H29 0.9700 . ?
C39 H30 0.9700 . ?
C40 C41 1.515(7) . ?
C40 H31 0.9700 . ?
C40 H32 0.9700 . ?
C41 C42 1.527(7) . ?
C41 H33 0.9700 . ?
C41 H34 0.9700 . ?
C42 H35 0.9700 . ?
C42 H36 0.9700 . ?
C43 C46 1.531(9) . ?
C43 C44 1.61(2) . ?
Se14 C47 1.980(8) . ?
Se16 C50 1.969(7) . ?
C46 C47 1.507(10) . ?
C48 C49 1.540(12) . ?
C49 C50 1.512(11) . ?
Se17 C53 1.99(2) . ?
Se18 C45 2.04(2) . ?
C44 C45 1.50(3) . ?
C51 C52 1.41(4) . ?
C52 C53 1.51(5) . ?

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
C3 Se1 C25 97.5(2) . . ?
C4 Se2 C28 100.9(2) . . ?
C5 Se3 C31 99.1(2) . . ?
C6 Se4 C34 99.7(2) . . ?
C9 Se5 C27 101.7(2) . . ?
C10 Se6 C33 98.0(2) . . ?
C11 Se7 C30 99.9(2) . . ?
C12 Se8 C36 96.5(2) . . ?
C15 Se9 C37 98.6(2) . . ?
C16 Se10 C40 96.8(2) . . ?
C17 Se11 C43 101.1(2) . . ?
C18 Se12 C48 97.5(3) . . ?
C18 Se12 C51 95.5(8) . . ?
C48 Se12 C51 28.4(8) . . ?
C21 Se13 C39 98.9(2) . . ?
C23 Se15 C42 98.1(2) . . ?
C1 S1 C3 93.9(2) . . ?
C1 S2 C4 93.5(2) . . ?
C5 S3 C2 96.2(2) . . ?
C2 S4 C6 96.2(2) . . ?
C9 S5 C7 94.2(2) . . ?
C7 S6 C10 94.3(2) . . ?
C11 S7 C8 94.0(2) . . ?
C8 S8 C12 94.4(2) . . ?
C15 S9 C13 95.5(2) . . ?
C13 S10 C16 95.4(2) . . ?
C14 S11 C17 95.5(2) . . ?
C14 S12 C18 95.2(2) . . ?
C19 S13 C21 93.9(2) . . ?
C22 S14 C19 93.8(2) . . ?
C23 S15 C20 95.1(2) . . ?
C20 S16 C24 95.1(2) . . ?
C2 C1 S1 123.1(4) . . ?
C2 C1 S2 125.0(4) . . ?
S1 C1 S2 111.9(3) . . ?
C1 C2 S4 124.6(4) . . ?
C1 C2 S3 122.1(4) . . ?
S4 C2 S3 113.3(3) . . ?
C4 C3 S1 116.6(4) . . ?
C4 C3 Se1 124.8(4) . . ?
S1 C3 Se1 118.6(3) . . ?
C3 C4 S2 116.9(4) . . ?
C3 C4 Se2 123.5(4) . . ?
S2 C4 Se2 118.8(3) . . ?
C6 C5 S3 116.4(4) . . ?
C6 C5 Se3 128.4(4) . . ?
S3 C5 Se3 115.0(3) . . ?
C5 C6 S4 117.8(4) . . ?
C5 C6 Se4 124.3(4) . . ?
S4 C6 Se4 117.7(3) . . ?
C8 C7 S5 122.5(4) . . ?
C8 C7 S6 124.4(4) . . ?
S5 C7 S6 113.1(3) . . ?
C7 C8 S8 124.9(4) . . ?
C7 C8 S7 121.7(4) . . ?
S8 C8 S7 113.4(3) . . ?
C10 C9 S5 117.7(4) . . ?
C10 C9 Se5 125.2(4) . . ?
S5 C9 Se5 116.0(3) . . ?
C9 C10 S6 116.7(4) . . ?
C9 C10 Se6 125.5(4) . . ?
S6 C10 Se6 117.5(3) . . ?
C12 C11 S7 117.1(4) . . ?
C12 C11 Se7 121.8(4) . . ?
S7 C11 Se7 120.5(3) . . ?
C11 C12 S8 117.3(4) . . ?
C11 C12 Se8 123.5(4) . . ?
S8 C12 Se8 118.3(3) . . ?
C14 C13 S10 123.8(4) . . ?
C14 C13 S9 122.1(4) . . ?
S10 C13 S9 114.1(3) . . ?
C13 C14 S11 122.3(4) . . ?
C13 C14 S12 124.3(4) . . ?
S11 C14 S12 113.4(3) . . ?
C16 C15 S9 117.4(4) . . ?
C16 C15 Se9 123.5(3) . . ?
S9 C15 Se9 119.0(3) . . ?
C15 C16 S10 117.4(3) . . ?
C15 C16 Se10 126.2(4) . . ?
S10 C16 Se10 116.1(3) . . ?
C18 C17 S11 116.8(4) . . ?
C18 C17 Se11 125.6(4) . . ?
S11 C17 Se11 117.4(3) . . ?
C17 C18 S12 116.8(4) . . ?
C17 C18 Se12 127.7(4) . . ?
S12 C18 Se12 115.4(3) . . ?
C20 C19 S13 124.5(3) . . ?
C20 C19 S14 123.6(4) . . ?
S13 C19 S14 111.9(2) . . ?
C19 C20 S16 124.5(4) . . ?
C19 C20 S15 121.4(4) . . ?
S16 C20 S15 114.0(3) . . ?
C22 C21 S13 115.5(4) . . ?
C22 C21 Se13 125.1(4) . . ?
S13 C21 Se13 119.0(3) . . ?
C21 C22 S14 117.3(4) . . ?
C21 C22 Se14 125.8(4) . . ?
S14 C22 Se14 116.3(3) . . ?
C21 C22 Se18 117.9(4) . . ?
S14 C22 Se18 124.7(3) . . ?
C24 C23 S15 118.1(4) . . ?
C24 C23 Se15 125.0(4) . . ?
S15 C23 Se15 116.5(3) . . ?
C23 C24 S16 117.2(4) . . ?
C23 C24 Se16 120.4(4) . . ?
S16 C24 Se16 121.7(3) . . ?
C23 C24 Se17 126.4(4) . . ?
S16 C24 Se17 110.5(3) . . ?
C26 C25 Se1 114.9(3) . . ?
C26 C25 H1 108.5 . . ?
Se1 C25 H1 108.5 . . ?
C26 C25 H2 108.5 . . ?
Se1 C25 H2 108.5 . . ?
H1 C25 H2 107.5 . . ?
C27 C26 C25 110.9(4) . . ?
C27 C26 H3 109.5 . . ?
C25 C26 H3 109.5 . . ?
C27 C26 H4 109.5 . . ?
C25 C26 H4 109.5 . . ?
H3 C26 H4 108.1 . . ?
C26 C27 Se5 118.4(4) . . ?
C26 C27 H5 107.7 . . ?
Se5 C27 H5 107.7 . . ?
C26 C27 H6 107.7 . . ?
Se5 C27 H6 107.7 . . ?
H5 C27 H6 107.1 . . ?
C29 C28 Se2 114.3(4) . . ?
C29 C28 H7 108.7 . . ?
Se2 C28 H7 108.7 . . ?
C29 C28 H8 108.7 . . ?
Se2 C28 H8 108.7 . . ?
H7 C28 H8 107.6 . . ?
C28 C29 C30 111.8(4) . . ?
C28 C29 H9 109.3 . . ?
C30 C29 H9 109.3 . . ?
C28 C29 H10 109.3 . . ?
C30 C29 H10 109.3 . . ?
H9 C29 H10 107.9 . . ?
C29 C30 Se7 113.6(3) . . ?
C29 C30 H11 108.8 . . ?
Se7 C30 H11 108.8 . . ?
C29 C30 H12 108.8 . . ?
Se7 C30 H12 108.8 . . ?
H11 C30 H12 107.7 . . ?
C32 C31 Se3 113.0(3) . . ?
C32 C31 H13 109.0 . . ?
Se3 C31 H13 109.0 . . ?
C32 C31 H14 109.0 . . ?
Se3 C31 H14 109.0 . . ?
H13 C31 H14 107.8 . . ?
C33 C32 C31 110.4(4) . . ?
C33 C32 H15 109.6 . . ?
C31 C32 H15 109.6 . . ?
C33 C32 H16 109.6 . . ?
C31 C32 H16 109.6 . . ?
H15 C32 H16 108.1 . . ?
C32 C33 Se6 112.8(4) . . ?
C32 C33 H17 109.0 . . ?
Se6 C33 H17 109.0 . . ?
C32 C33 H18 109.0 . . ?
Se6 C33 H18 109.0 . . ?
H17 C33 H18 107.8 . . ?
C35 C34 Se4 116.8(3) . . ?
C35 C34 H19 108.1 . . ?
Se4 C34 H19 108.1 . . ?
C35 C34 H20 108.1 . . ?
Se4 C34 H20 108.1 . . ?
H19 C34 H20 107.3 . . ?
C34 C35 C36 109.8(4) . . ?
C34 C35 H21 109.7 . . ?
C36 C35 H21 109.7 . . ?
C34 C35 H22 109.7 . . ?
C36 C35 H22 109.7 . . ?
H21 C35 H22 108.2 . . ?
C35 C36 Se8 116.1(3) . . ?
C35 C36 H23 108.3 . . ?
Se8 C36 H23 108.3 . . ?
C35 C36 H24 108.3 . . ?
Se8 C36 H24 108.3 . . ?
H23 C36 H24 107.4 . . ?
C38 C37 Se9 112.6(4) . . ?
C38 C37 H25 109.1 . . ?
Se9 C37 H25 109.1 . . ?
C38 C37 H26 109.1 . . ?
Se9 C37 H26 109.1 . . ?
H25 C37 H26 107.8 . . ?
C39 C38 C37 111.9(5) . . ?
C39 C38 H27 109.2 . . ?
C37 C38 H27 109.2 . . ?
C39 C38 H28 109.2 . . ?
C37 C38 H28 109.2 . . ?
H27 C38 H28 107.9 . . ?
C38 C39 Se13 112.1(4) . . ?
C38 C39 H29 109.2 . . ?
Se13 C39 H29 109.2 . . ?
C38 C39 H30 109.2 . . ?
Se13 C39 H30 109.2 . . ?
H29 C39 H30 107.9 . . ?
C41 C40 Se10 113.9(3) . . ?
C41 C40 H31 108.8 . . ?
Se10 C40 H31 108.8 . . ?
C41 C40 H32 108.8 . . ?
Se10 C40 H32 108.8 . . ?
H31 C40 H32 107.7 . . ?
C40 C41 C42 110.3(4) . . ?
C40 C41 H33 109.6 . . ?
C42 C41 H33 109.6 . . ?
C40 C41 H34 109.6 . . ?
C42 C41 H34 109.6 . . ?
H33 C41 H34 108.1 . . ?
C41 C42 Se15 114.0(3) . . ?
C41 C42 H35 108.8 . . ?
Se15 C42 H35 108.8 . . ?
C41 C42 H36 108.8 . . ?
Se15 C42 H36 108.8 . . ?
H35 C42 H36 107.7 . . ?
C46 C43 Se11 115.8(4) . . ?
C44 C43 Se11 104.5(8) . . ?
C22 Se14 C47 100.7(3) . . ?
C24 Se16 C50 100.2(3) . . ?
C47 C46 C43 112.4(7) . . ?
C46 C47 Se14 112.5(5) . . ?
C49 C48 Se12 111.0(6) . . ?
C50 C49 C48 114.2(7) . . ?
C49 C50 Se16 114.1(5) . . ?
C24 Se17 C53 96.0(8) . . ?
C22 Se18 C45 96.9(7) . . ?
C45 C44 C43 106.3(18) . . ?
C44 C45 Se18 110.0(16) . . ?
C52 C51 Se12 99(3) . . ?
C51 C52 C53 105(3) . . ?
C52 C53 Se17 125(3) . . ?

_diffrn_measured_fraction_theta_max 0.934
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.934
_refine_diff_density_max         2.412
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.154

data_CPDBr(1,2-DCP)2
_database_code_depnum_ccdc_archive 'CCDC 199241'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            CPDBr(1,2-DCP)2
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H24 S8 Se8'
_chemical_formula_sum            'C30 H36 Br Cl4 S8 Se8'
_chemical_formula_weight         1506.46

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

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P-42c

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

_cell_length_a                   12.6638(3)
_cell_length_b                   12.6638(3)
_cell_length_c                   14.4266(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2313.62(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1438
_exptl_absorpt_coefficient_mu    7.799
_exptl_absorpt_correction_type   'empirical (SADABS)'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14965
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         28.26
_reflns_number_total             2789
_reflns_number_gt                2611
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Buruker SMART'
_computing_data_reduction        'Buruker SMART & SADABS'
_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^)+(0.0878P)^2^+7.3527P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.50(3)
_refine_ls_number_reflns         2789
_refine_ls_number_parameters     117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1658
_refine_ls_wR_factor_gt          0.1633
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.157
_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
Se1 Se 0.14963(6) 0.30959(7) 0.13624(8) 0.0513(3) Uani 1 1 d . A 1
Se2 Se 0.10875(6) 0.58270(7) 0.13235(8) 0.0525(3) Uani 1 1 d . A 1
S1 S 0.38933(14) 0.36843(16) 0.13359(17) 0.0505(5) Uani 1 1 d . A 1
S2 S 0.35754(14) 0.59658(17) 0.12848(16) 0.0484(4) Uani 1 1 d . A 1
C1 C 0.4472(6) 0.4911(7) 0.1301(7) 0.0497(17) Uani 1 1 d . . 1
C2 C 0.2588(5) 0.4140(6) 0.1267(6) 0.0416(15) Uani 1 1 d . A 1
C3 C 0.2447(5) 0.5189(7) 0.1278(6) 0.0435(16) Uani 1 1 d . A 1
C4 C 0.1615(7) 0.2530(7) 0.0102(7) 0.053(2) Uani 1 1 d . A 1
H1 H 0.0985 0.2124 -0.0041 0.063 Uiso 1 1 calc R A 1
H2 H 0.1654 0.3111 -0.0334 0.063 Uiso 1 1 calc R A 1
C5 C 0.1827(7) 0.7418(8) 0.0019(7) 0.053(2) Uani 1 1 d . A 1
H3 H 0.2203 0.6794 -0.0190 0.064 Uiso 1 1 calc R A 1
H4 H 0.1199 0.7496 -0.0359 0.064 Uiso 1 1 calc R A 1
C6 C 0.1506(7) 0.7276(8) 0.1034(7) 0.058(2) Uani 1 1 d . A 1
H5 H 0.0923 0.7747 0.1172 0.069 Uiso 1 1 calc R A 1
H6 H 0.2094 0.7475 0.1428 0.069 Uiso 1 1 calc R A 1
C7 C 0.025(4) 0.034(3) 0.225(3) 0.15(2) Uiso 0.50 1 d P . 1
C8 C 0.510(5) 0.031(3) 0.378(3) 0.129(14) Uiso 0.50 1 d P . 1
Cl1 Cl 0.1793(18) 0.0000 0.2500 0.292(9) Uiso 1 2 d S . 1
Cl2 Cl 0.457(2) 0.1273(19) 0.2996(16) 0.265(11) Uiso 0.50 1 d P . 1
Br1 Br 0.0000 0.0000 0.0000 0.091(11) Uani 0.40 4 d SP B 1
Br2 Br 0.0000 0.0000 0.045(3) 0.095(12) Uani 0.20 2 d SP C 2
Br3 Br 0.0000 0.0000 0.110(2) 0.112(10) Uani 0.10 2 d SP D 3

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
Se1 0.0298(3) 0.0547(5) 0.0695(5) -0.0041(4) 0.0068(4) -0.0100(3)
Se2 0.0266(3) 0.0556(5) 0.0753(5) 0.0045(5) 0.0039(4) -0.0035(3)
S1 0.0289(8) 0.0484(10) 0.0741(12) -0.0033(10) 0.0026(10) -0.0059(7)
S2 0.0269(7) 0.0499(10) 0.0685(11) 0.0028(10) 0.0019(8) -0.0056(7)
C1 0.036(4) 0.047(4) 0.066(5) -0.001(4) 0.002(4) -0.005(3)
C2 0.028(3) 0.046(4) 0.051(4) -0.002(3) 0.000(3) -0.003(3)
C3 0.029(3) 0.055(4) 0.046(4) -0.004(4) 0.002(3) -0.006(3)
C4 0.044(4) 0.050(5) 0.063(5) -0.008(4) -0.006(4) 0.002(4)
C5 0.038(4) 0.048(5) 0.074(6) 0.000(4) -0.004(4) 0.000(3)
C6 0.030(3) 0.049(5) 0.094(7) -0.009(5) 0.006(4) 0.001(3)
Br1 0.064(4) 0.064(4) 0.15(3) 0.000 0.000 0.000
Br2 0.094(9) 0.057(6) 0.13(3) 0.000 0.000 0.031(5)
Br3 0.118(19) 0.13(2) 0.084(16) 0.000 0.000 0.048(15)

_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
Se1 C2 1.918(7) . ?
Se1 C4 1.960(9) . ?
Se2 C3 1.902(7) . ?
Se2 C6 1.955(10) . ?
S1 C1 1.719(8) . ?
S1 C2 1.754(7) . ?
S2 C3 1.735(7) . ?
S2 C1 1.753(9) . ?
C1 C1 1.355(14) 2_665 ?
C2 C3 1.341(12) . ?
C4 C5 1.524(11) 4_655 ?
C5 C4 1.524(11) 3_565 ?
C5 C6 1.530(15) . ?

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
C2 Se1 C4 97.5(4) . . ?
C3 Se2 C6 98.4(3) . . ?
C1 S1 C2 95.9(4) . . ?
C3 S2 C1 95.9(4) . . ?
C1 C1 S1 124.8(9) 2_665 . ?
C1 C1 S2 120.8(9) 2_665 . ?
S1 C1 S2 114.4(4) . . ?
C3 C2 S1 116.8(5) . . ?
C3 C2 Se1 125.9(5) . . ?
S1 C2 Se1 116.7(4) . . ?
C2 C3 S2 116.9(6) . . ?
C2 C3 Se2 122.8(5) . . ?
S2 C3 Se2 120.3(5) . . ?
C5 C4 Se1 112.4(6) 4_655 . ?
C4 C5 C6 111.0(8) 3_565 . ?
C5 C6 Se2 112.7(6) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        28.26
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.265