# Electronic Supplementary Material (ESI) for Organic and Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Org.Biomol.Chem.
_journal_coden_cambridge         0177
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Sanjio S. Zade'
_publ_contact_author_email       'gr krishna2005@yahoo.co.in'
loop_
_publ_author_name
'Soumyajit Das'
'Anjan Bedi'
'G. Rama Krishna'
'C. Malla Reddy'
'Sanjio S. Zade'

data_tmcptt_3b
_database_code_depnum_ccdc_archive 'CCDC 827541'
#TrackingRef 'cif1112.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C19 H20 O2 S3) (C19 H20 O2 S3)'
_chemical_formula_sum            'C38 H40 O4 S6'
_chemical_formula_weight         376.5458

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/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                   5.8122(4)
_cell_length_b                   17.1465(14)
_cell_length_c                   36.266(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.2950(10)
_cell_angle_gamma                90.00
_cell_volume                     3608.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      30.83

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.006
_exptl_crystal_size_mid          0.004
_exptl_crystal_size_min          0.002
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1547.0
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.998
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_process_details   'Multiscan absorption correction'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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 Kappa APEX-II CCD DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58663
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         1.12
_diffrn_reflns_theta_max         30.83
_reflns_number_total             11215
_reflns_number_gt                9727
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.7000P] 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     SHELXL
_refine_ls_extinction_coef       0.0000(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         11215
_refine_ls_number_parameters     385
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1638
_refine_ls_R_factor_gt           0.1515
_refine_ls_wR_factor_ref         0.5028
_refine_ls_wR_factor_gt          0.4817
_refine_ls_goodness_of_fit_ref   2.401
_refine_ls_restrained_S_all      2.510
_refine_ls_shift/su_max          2.159
_refine_ls_shift/su_mean         0.006

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7314(8) 0.4614(3) 0.95442(12) 0.0123(5) Uani 1 1 d . . .
H1 H 0.7707 0.4383 0.9771 0.015 Uiso 1 1 calc R . .
C2 C 0.5258(8) 0.5018(3) 0.94741(11) 0.0123(5) Uani 1 1 d D . .
H2 H 0.4186 0.5072 0.9653 0.015 Uiso 1 1 calc R . .
C3 C 0.4850(8) 0.5364(3) 0.90935(11) 0.0123(5) Uani 1 1 d D . .
H3 H 0.3606 0.5647 0.8991 0.015 Uiso 1 1 calc R . .
C4 C 0.7133(8) 0.5107(3) 0.89249(12) 0.0123(5) Uani 1 1 d D . .
C5 C 0.7775(8) 0.5280(3) 0.85434(13) 0.0124(8) Uani 1 1 d . . .
C6 C 0.6786(8) 0.5820(3) 0.83074(13) 0.0122(8) Uani 1 1 d . . .
C7 C 0.4918(8) 0.6420(3) 0.83302(13) 0.0127(8) Uani 1 1 d . . .
H7A H 0.4997 0.6675 0.8569 0.015 Uiso 1 1 calc R . .
H7B H 0.3405 0.6188 0.8286 0.015 Uiso 1 1 calc R . .
C8 C 0.5456(7) 0.7002(3) 0.80177(13) 0.0108(8) Uani 1 1 d . . .
C9 C 0.3295(8) 0.7389(3) 0.78572(14) 0.0139(9) Uani 1 1 d . . .
H9A H 0.2204 0.6994 0.7768 0.017 Uiso 1 1 calc R . .
H9B H 0.2588 0.7688 0.8048 0.017 Uiso 1 1 calc R . .
C10 C 0.1845(10) 0.8278(4) 0.74146(17) 0.0251(11) Uani 1 1 d . . .
H10A H 0.0865 0.8412 0.7609 0.038 Uiso 1 1 calc R . .
H10B H 0.1021 0.7945 0.7240 0.038 Uiso 1 1 calc R . .
H10C H 0.2306 0.8744 0.7292 0.038 Uiso 1 1 calc R . .
C11 C 0.7707(11) 0.8562(3) 0.86406(19) 0.0278(13) Uani 1 1 d . . .
H11A H 0.8472 0.8851 0.8457 0.042 Uiso 1 1 calc R . .
H11B H 0.8827 0.8281 0.8793 0.042 Uiso 1 1 calc R . .
H11C H 0.6885 0.8916 0.8791 0.042 Uiso 1 1 calc R . .
C12 C 0.7148(8) 0.7620(3) 0.81751(14) 0.0143(9) Uani 1 1 d . . .
H12A H 0.8562 0.7371 0.8269 0.017 Uiso 1 1 calc R . .
H12B H 0.7523 0.7982 0.7982 0.017 Uiso 1 1 calc R . .
C13 C 0.6723(8) 0.6512(3) 0.77296(12) 0.0122(8) Uani 1 1 d . . .
H13A H 0.5648 0.6303 0.7540 0.015 Uiso 1 1 calc R . .
H13B H 0.7879 0.6821 0.7614 0.015 Uiso 1 1 calc R . .
C14 C 0.7818(8) 0.5869(3) 0.79648(13) 0.0123(8) Uani 1 1 d . . .
C15 C 0.9596(8) 0.5348(3) 0.79297(12) 0.0115(8) Uani 1 1 d . . .
C16 C 1.1109(9) 0.5219(3) 0.76242(14) 0.0168(6) Uani 1 1 d D . .
C17 C 1.300(2) 0.4736(10) 0.7610(3) 0.0168(6) Uani 0.261(7) 1 d PD . .
H17 H 1.3527 0.4420 0.7806 0.020 Uiso 0.261(7) 1 calc PR . .
C18 C 1.4040(9) 0.4770(3) 0.72740(14) 0.0168(6) Uani 1 1 d D . .
H18 H 1.5340 0.4484 0.7221 0.020 Uiso 1 1 calc R . .
C19 C 1.2922(9) 0.5277(3) 0.70274(14) 0.0168(6) Uani 1 1 d . . .
H19 H 1.3374 0.5370 0.6790 0.020 Uiso 1 1 calc R . .
C20 C 0.7335(10) 0.2609(3) 1.08402(14) 0.0199(6) Uani 1 1 d . . .
H20 H 0.6525 0.2517 1.1050 0.024 Uiso 1 1 calc R . .
C21 C 0.9275(10) 0.3071(3) 1.08401(13) 0.0199(6) Uani 1 1 d D . .
H21 H 0.9861 0.3310 1.1056 0.024 Uiso 1 1 calc R . .
C22 C 1.0377(10) 0.3173(3) 1.04946(13) 0.0199(6) Uani 1 1 d D . .
H22 H 1.1682 0.3462 1.0448 0.024 Uiso 1 1 calc R . .
C23 C 0.8870(10) 0.2691(3) 1.02317(14) 0.0199(6) Uani 1 1 d D . .
C24 C 0.9216(8) 0.2546(3) 0.98357(14) 0.0140(8) Uani 1 1 d . . .
C25 C 0.8106(8) 0.2049(3) 0.95830(13) 0.0128(8) Uani 1 1 d . . .
C26 C 0.6190(8) 0.1461(3) 0.96001(13) 0.0139(8) Uani 1 1 d . . .
H26A H 0.4691 0.1712 0.9584 0.017 Uiso 1 1 calc R . .
H26B H 0.6342 0.1155 0.9825 0.017 Uiso 1 1 calc R . .
C27 C 0.6560(8) 0.0946(3) 0.92518(13) 0.0112(8) Uani 1 1 d . . .
C28 C 0.8247(7) 0.0287(3) 0.93610(13) 0.0120(8) Uani 1 1 d . . .
H28A H 0.8593 -0.0011 0.9144 0.014 Uiso 1 1 calc R . .
H28B H 0.9676 0.0506 0.9467 0.014 Uiso 1 1 calc R . .
C29 C 0.8705(9) -0.0848(3) 0.97135(16) 0.0201(10) Uani 1 1 d . . .
H29A H 1.0194 -0.0664 0.9803 0.030 Uiso 1 1 calc R . .
H29B H 0.8865 -0.1167 0.9499 0.030 Uiso 1 1 calc R . .
H29C H 0.8033 -0.1151 0.9902 0.030 Uiso 1 1 calc R . .
C30 C 0.2760(9) -0.0274(4) 0.86495(17) 0.0245(11) Uani 1 1 d . . .
H30A H 0.1453 0.0066 0.8612 0.037 Uiso 1 1 calc R . .
H30B H 0.2439 -0.0661 0.8831 0.037 Uiso 1 1 calc R . .
H30C H 0.3066 -0.0525 0.8421 0.037 Uiso 1 1 calc R . .
C31 C 0.4283(8) 0.0605(3) 0.90960(14) 0.0142(9) Uani 1 1 d . . .
H31A H 0.3625 0.0270 0.9278 0.017 Uiso 1 1 calc R . .
H31B H 0.3197 0.1021 0.9034 0.017 Uiso 1 1 calc R . .
C32 C 0.7741(8) 0.1492(3) 0.89766(13) 0.0136(8) Uani 1 1 d . . .
H32A H 0.8802 0.1204 0.8831 0.016 Uiso 1 1 calc R . .
H32B H 0.6609 0.1751 0.8812 0.016 Uiso 1 1 calc R . .
C33 C 0.9010(8) 0.2071(3) 0.92296(13) 0.0135(8) Uani 1 1 d . . .
C34 C 1.0807(9) 0.2578(3) 0.92004(13) 0.0143(9) Uani 1 1 d . . .
C35 C 1.2185(9) 0.2750(3) 0.88902(14) 0.0150(9) Uani 1 1 d . . .
C36 C 1.4137(9) 0.3232(3) 0.88832(15) 0.0194(10) Uani 1 1 d . . .
H36 H 1.4764 0.3509 0.9085 0.023 Uiso 1 1 calc R . .
C37 C 1.5032(10) 0.3240(3) 0.85254(17) 0.0218(11) Uani 1 1 d . . .
H37 H 1.6331 0.3523 0.8470 0.026 Uiso 1 1 calc R . .
C38 C 1.3823(10) 0.2800(3) 0.82763(15) 0.0208(10) Uani 1 1 d . . .
H38 H 1.4190 0.2750 0.8031 0.025 Uiso 1 1 calc R . .
O1 O 0.3811(6) 0.7886(2) 0.75643(11) 0.0179(7) Uani 1 1 d . . .
O2 O 0.6122(7) 0.8025(2) 0.84637(11) 0.0194(8) Uani 1 1 d . . .
O3 O 0.7267(6) -0.0206(2) 0.96204(11) 0.0186(8) Uani 1 1 d . . .
O4 O 0.4716(6) 0.0170(2) 0.87757(10) 0.0175(7) Uani 1 1 d . . .
S1 S 0.8953(4) 0.45798(14) 0.92036(6) 0.0459(5) Uani 1 1 d . . .
S2 S 0.9997(2) 0.47970(7) 0.83337(3) 0.0139(3) Uani 1 1 d . . .
S3 S 1.0624(2) 0.57093(9) 0.72120(4) 0.0099(5) Uani 0.739(7) 1 d P . .
S4 S 0.6587(3) 0.22315(12) 1.04264(5) 0.0355(5) Uani 1 1 d . . .
S5 S 1.1427(2) 0.30342(7) 0.96257(3) 0.0149(3) Uani 1 1 d . . .
S6 S 1.1541(2) 0.23449(9) 0.84590(4) 0.0228(4) 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
C1 0.0185(11) 0.0129(10) 0.0059(9) 0.0022(7) 0.0042(8) 0.0032(8)
C2 0.0185(11) 0.0129(10) 0.0059(9) 0.0022(7) 0.0042(8) 0.0032(8)
C3 0.0185(11) 0.0129(10) 0.0059(9) 0.0022(7) 0.0042(8) 0.0032(8)
C4 0.0185(11) 0.0129(10) 0.0059(9) 0.0022(7) 0.0042(8) 0.0032(8)
C5 0.013(2) 0.0109(19) 0.014(2) -0.0005(15) 0.0025(15) -0.0020(14)
C6 0.0132(19) 0.0101(18) 0.014(2) 0.0011(15) 0.0038(15) -0.0001(14)
C7 0.015(2) 0.0118(19) 0.0119(19) -0.0015(14) 0.0020(15) 0.0006(14)
C8 0.0061(17) 0.0102(18) 0.016(2) -0.0019(15) 0.0022(14) -0.0007(13)
C9 0.011(2) 0.0135(19) 0.017(2) 0.0002(16) 0.0005(16) 0.0010(15)
C10 0.019(2) 0.028(3) 0.027(3) 0.010(2) -0.005(2) 0.005(2)
C11 0.030(3) 0.015(2) 0.037(3) -0.007(2) -0.015(2) -0.001(2)
C12 0.012(2) 0.015(2) 0.016(2) -0.0006(16) 0.0014(16) -0.0007(15)
C13 0.014(2) 0.0132(19) 0.0091(18) 0.0009(15) 0.0011(14) 0.0004(15)
C14 0.0134(19) 0.0115(19) 0.0122(19) -0.0029(15) 0.0020(15) 0.0002(15)
C15 0.0120(19) 0.0122(19) 0.0104(19) -0.0008(15) 0.0017(14) -0.0012(14)
C16 0.0175(13) 0.0189(13) 0.0146(13) -0.0025(10) 0.0053(10) 0.0018(10)
C17 0.0175(13) 0.0189(13) 0.0146(13) -0.0025(10) 0.0053(10) 0.0018(10)
C18 0.0175(13) 0.0189(13) 0.0146(13) -0.0025(10) 0.0053(10) 0.0018(10)
C19 0.0175(13) 0.0189(13) 0.0146(13) -0.0025(10) 0.0053(10) 0.0018(10)
C20 0.0281(14) 0.0205(12) 0.0112(11) -0.0030(9) 0.0033(9) 0.0084(10)
C21 0.0281(14) 0.0205(12) 0.0112(11) -0.0030(9) 0.0033(9) 0.0084(10)
C22 0.0281(14) 0.0205(12) 0.0112(11) -0.0030(9) 0.0033(9) 0.0084(10)
C23 0.0281(14) 0.0205(12) 0.0112(11) -0.0030(9) 0.0033(9) 0.0084(10)
C24 0.015(2) 0.0100(18) 0.017(2) -0.0004(16) 0.0018(16) 0.0032(15)
C25 0.016(2) 0.0093(18) 0.013(2) 0.0012(15) 0.0043(15) 0.0037(15)
C26 0.0106(19) 0.016(2) 0.016(2) 0.0007(16) 0.0063(15) 0.0029(15)
C27 0.0079(18) 0.0131(19) 0.0129(19) 0.0018(15) 0.0020(14) 0.0007(14)
C28 0.0074(18) 0.016(2) 0.0127(19) 0.0018(15) 0.0000(14) 0.0026(14)
C29 0.022(2) 0.017(2) 0.021(2) 0.0037(18) 0.0011(18) 0.0028(18)
C30 0.012(2) 0.035(3) 0.027(3) -0.007(2) 0.0008(19) -0.0056(19)
C31 0.0081(19) 0.018(2) 0.016(2) -0.0019(17) -0.0010(15) 0.0003(15)
C32 0.013(2) 0.013(2) 0.015(2) 0.0008(16) 0.0039(16) 0.0007(15)
C33 0.016(2) 0.0118(19) 0.013(2) 0.0008(15) 0.0020(16) 0.0031(15)
C34 0.018(2) 0.0108(19) 0.015(2) -0.0004(15) 0.0044(16) 0.0032(15)
C35 0.017(2) 0.0114(19) 0.017(2) 0.0027(16) 0.0022(16) 0.0007(15)
C36 0.021(2) 0.016(2) 0.021(2) 0.0042(18) 0.0037(18) -0.0010(18)
C37 0.021(2) 0.018(2) 0.027(3) 0.003(2) 0.010(2) -0.0058(18)
C38 0.023(3) 0.023(2) 0.017(2) 0.0060(19) 0.0078(18) -0.0027(19)
O1 0.0132(16) 0.0219(18) 0.0190(18) 0.0069(14) 0.0031(13) 0.0041(13)
O2 0.0194(18) 0.0178(17) 0.0208(18) -0.0078(14) -0.0007(14) -0.0020(13)
O3 0.0151(16) 0.0172(17) 0.0239(19) 0.0087(14) 0.0050(14) 0.0037(13)
O4 0.0122(16) 0.0251(18) 0.0153(17) -0.0052(14) 0.0026(12) -0.0046(13)
S1 0.0507(12) 0.0515(12) 0.0360(10) 0.0056(8) 0.0060(8) -0.0006(9)
S2 0.0164(6) 0.0108(5) 0.0144(6) 0.0002(4) 0.0019(4) 0.0021(4)
S3 0.0108(8) 0.0161(8) 0.0030(7) -0.0013(5) 0.0018(4) 0.0052(5)
S4 0.0359(9) 0.0410(10) 0.0306(9) -0.0074(7) 0.0092(7) 0.0044(7)
S5 0.0169(6) 0.0116(6) 0.0163(6) -0.0002(4) 0.0012(4) -0.0001(4)
S6 0.0227(7) 0.0315(8) 0.0143(6) 0.0022(5) 0.0018(5) -0.0083(5)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.392(6) . ?
C1 S1 1.604(5) . ?
C2 C3 1.508(5) . ?
C3 C4 1.557(6) . ?
C4 C5 1.483(6) . ?
C4 S1 1.684(5) . ?
C5 C6 1.365(6) . ?
C5 S2 1.745(5) . ?
C6 C14 1.413(6) . ?
C6 C7 1.502(6) . ?
C7 C8 1.555(7) . ?
C8 C9 1.508(6) . ?
C8 C12 1.533(6) . ?
C8 C13 1.558(6) . ?
C9 O1 1.407(6) . ?
C10 O1 1.407(6) . ?
C11 O2 1.429(6) . ?
C12 O2 1.416(6) . ?
C13 C14 1.512(6) . ?
C14 C15 1.378(6) . ?
C15 C16 1.470(7) . ?
C15 S2 1.748(5) . ?
C16 C17 1.379(9) . ?
C16 S3 1.724(5) . ?
C17 C18 1.393(9) . ?
C18 C19 1.382(7) . ?
C19 S3 1.698(5) . ?
C20 C21 1.378(9) . ?
C20 S4 1.669(5) . ?
C21 C22 1.450(6) . ?
C22 C23 1.504(6) . ?
C23 C24 1.483(7) . ?
C23 S4 1.729(6) . ?
C24 C25 1.384(7) . ?
C24 S5 1.745(5) . ?
C25 C33 1.413(6) . ?
C25 C26 1.506(7) . ?
C26 C27 1.566(7) . ?
C27 C31 1.525(6) . ?
C27 C28 1.533(6) . ?
C27 C32 1.556(7) . ?
C28 O3 1.409(6) . ?
C29 O3 1.412(6) . ?
C30 O4 1.421(6) . ?
C31 O4 1.415(6) . ?
C32 C33 1.515(7) . ?
C33 C34 1.367(7) . ?
C34 C35 1.448(7) . ?
C34 S5 1.749(5) . ?
C35 C36 1.405(7) . ?
C35 S6 1.733(5) . ?
C36 C37 1.425(8) . ?
C37 C38 1.344(8) . ?
C38 S6 1.706(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
C2 C1 S1 114.8(3) . . ?
C1 C2 C3 116.8(4) . . ?
C2 C3 C4 98.9(3) . . ?
C5 C4 C3 125.2(4) . . ?
C5 C4 S1 118.9(3) . . ?
C3 C4 S1 115.9(3) . . ?
C6 C5 C4 126.9(4) . . ?
C6 C5 S2 110.1(4) . . ?
C4 C5 S2 123.0(3) . . ?
C5 C6 C14 114.0(4) . . ?
C5 C6 C7 135.2(4) . . ?
C14 C6 C7 110.6(4) . . ?
C6 C7 C8 102.9(4) . . ?
C9 C8 C12 110.0(4) . . ?
C9 C8 C7 111.5(4) . . ?
C12 C8 C7 108.9(4) . . ?
C9 C8 C13 113.2(4) . . ?
C12 C8 C13 107.7(4) . . ?
C7 C8 C13 105.4(3) . . ?
O1 C9 C8 110.4(4) . . ?
O2 C12 C8 109.0(4) . . ?
C14 C13 C8 102.4(4) . . ?
C15 C14 C6 113.6(4) . . ?
C15 C14 C13 135.6(4) . . ?
C6 C14 C13 110.7(4) . . ?
C14 C15 C16 130.7(4) . . ?
C14 C15 S2 109.7(3) . . ?
C16 C15 S2 119.6(4) . . ?
C17 C16 C15 129.1(6) . . ?
C17 C16 S3 110.6(6) . . ?
C15 C16 S3 120.3(4) . . ?
C16 C17 C18 113.2(9) . . ?
C19 C18 C17 112.4(6) . . ?
C18 C19 S3 111.7(4) . . ?
C21 C20 S4 113.2(4) . . ?
C20 C21 C22 118.1(5) . . ?
C21 C22 C23 102.2(5) . . ?
C24 C23 C22 126.9(5) . . ?
C24 C23 S4 118.0(4) . . ?
C22 C23 S4 115.1(4) . . ?
C25 C24 C23 131.4(5) . . ?
C25 C24 S5 109.5(4) . . ?
C23 C24 S5 119.1(4) . . ?
C24 C25 C33 113.6(4) . . ?
C24 C25 C26 134.6(4) . . ?
C33 C25 C26 111.7(4) . . ?
C25 C26 C27 102.0(4) . . ?
C31 C27 C28 109.9(4) . . ?
C31 C27 C32 113.5(4) . . ?
C28 C27 C32 108.0(4) . . ?
C31 C27 C26 111.0(4) . . ?
C28 C27 C26 108.8(4) . . ?
C32 C27 C26 105.3(4) . . ?
O3 C28 C27 109.7(4) . . ?
O4 C31 C27 108.4(4) . . ?
C33 C32 C27 102.9(4) . . ?
C34 C33 C25 114.4(4) . . ?
C34 C33 C32 135.8(4) . . ?
C25 C33 C32 109.7(4) . . ?
C33 C34 C35 130.5(5) . . ?
C33 C34 S5 109.6(4) . . ?
C35 C34 S5 119.9(4) . . ?
C36 C35 C34 128.1(5) . . ?
C36 C35 S6 110.6(4) . . ?
C34 C35 S6 121.2(4) . . ?
C35 C36 C37 111.1(5) . . ?
C38 C37 C36 113.7(5) . . ?
C37 C38 S6 112.6(4) . . ?
C10 O1 C9 112.1(4) . . ?
C12 O2 C11 111.1(5) . . ?
C28 O3 C29 111.8(4) . . ?
C31 O4 C30 111.7(4) . . ?
C1 S1 C4 93.6(3) . . ?
C5 S2 C15 92.4(2) . . ?
C19 S3 C16 92.1(2) . . ?
C20 S4 C23 91.4(3) . . ?
C24 S5 C34 92.9(2) . . ?
C38 S6 C35 92.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        30.83
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         12.087
_refine_diff_density_min         -3.215
_refine_diff_density_rms         0.299

data_ssz_ab_dbmtcpt_b
_database_code_depnum_ccdc_archive 'CCDC 827542'
#TrackingRef 'cif1112.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H18 Br2 O2 S2 Se'
_chemical_formula_weight         581.23

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'
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'
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           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n '

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

_cell_length_a                   5.7974(7)
_cell_length_b                   17.042(2)
_cell_length_c                   41.927(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.920(5)
_cell_angle_gamma                90.00
_cell_volume                     4141.9(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      23.91

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.0011
_exptl_crystal_size_min          0.00054
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2272
_exptl_absorpt_coefficient_mu    5.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_process_details   'multi-scan absorption correction'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\ f and \ w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59499
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         0.97
_diffrn_reflns_theta_max         27.00
_reflns_number_total             8987
_reflns_number_gt                5631
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.1682P] 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         8987
_refine_ls_number_parameters     473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1575
_refine_ls_wR_factor_gt          0.1240
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_restrained_S_all      0.937
_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 1.16687(10) 0.67918(3) 0.025468(13) 0.03668(17) Uani 1 1 d . . .
Se2 Se 1.22122(10) 0.50768(3) 0.177393(13) 0.03507(17) Uani 1 1 d . . .
Br2 Br 1.56789(12) 0.70250(4) 0.186149(16) 0.0547(2) Uani 1 1 d . . .
Br1 Br 0.46080(12) 0.78618(4) -0.107478(16) 0.0548(2) Uani 1 1 d . . .
Br3 Br 0.50620(12) 0.45902(5) 0.040363(15) 0.0590(2) Uani 1 1 d . . .
Br4 Br 1.67151(12) 0.41473(5) 0.330772(15) 0.0565(2) Uani 1 1 d . . .
S1 S 0.6052(3) 0.78148(10) -0.03668(4) 0.0418(4) Uani 1 1 d . . .
S4 S 1.3197(3) 0.40210(9) 0.27500(3) 0.0408(4) Uani 1 1 d . . .
S2 S 1.2313(3) 0.73831(10) 0.12983(3) 0.0428(4) Uani 1 1 d . . .
S3 S 0.6510(3) 0.43219(9) 0.11081(3) 0.0395(4) Uani 1 1 d . . .
C14 C 0.9497(9) 0.7796(3) 0.06379(12) 0.0292(12) Uani 1 1 d . . .
C5 C 0.9225(9) 0.7414(3) 0.01009(12) 0.0301(12) Uani 1 1 d . . .
C6 C 0.8373(9) 0.7864(3) 0.03361(13) 0.0286(12) Uani 1 1 d . . .
C4 C 0.8551(10) 0.7371(3) -0.02288(13) 0.0345(13) Uani 1 1 d . . .
C13 C 0.8497(9) 0.8355(3) 0.08694(12) 0.0317(13) Uani 1 1 d . . .
H13A H 0.9700 0.8618 0.0992 0.038 Uiso 1 1 calc R . .
H13B H 0.7474 0.8088 0.1015 0.038 Uiso 1 1 calc R . .
C9 C 0.8787(9) 0.9614(3) 0.05738(13) 0.0322(13) Uani 1 1 d . . .
H9A H 0.9218 0.9900 0.0766 0.039 Uiso 1 1 calc R . .
H9B H 1.0179 0.9405 0.0481 0.039 Uiso 1 1 calc R . .
C7 C 0.6535(8) 0.8473(3) 0.03500(12) 0.0312(13) Uani 1 1 d . . .
H7A H 0.5022 0.8234 0.0365 0.037 Uiso 1 1 calc R . .
H7B H 0.6562 0.8809 0.0163 0.037 Uiso 1 1 calc R . .
C8 C 0.7152(8) 0.8943(3) 0.06571(12) 0.0279(12) Uani 1 1 d . . .
C11 C 0.5044(9) 0.9257(3) 0.08089(13) 0.0357(13) Uani 1 1 d . . .
H11A H 0.4273 0.9625 0.0666 0.043 Uiso 1 1 calc R . .
H11B H 0.3984 0.8833 0.0854 0.043 Uiso 1 1 calc R . .
C15 C 1.1275(9) 0.7269(3) 0.06532(13) 0.0318(13) Uani 1 1 d . . .
C18 C 1.5908(11) 0.6569(3) 0.12063(15) 0.0447(16) Uani 1 1 d . . .
H18 H 1.7286 0.6299 0.1239 0.054 Uiso 1 1 calc R . .
C2 C 0.8555(11) 0.7138(4) -0.07745(15) 0.0493(17) Uani 1 1 d . . .
H2 H 0.9085 0.6946 -0.0967 0.059 Uiso 1 1 calc R . .
C17 C 1.4793(10) 0.6632(3) 0.09100(14) 0.0373(14) Uani 1 1 d . . .
H17 H 1.5348 0.6398 0.0726 0.045 Uiso 1 1 calc R . .
C3 C 0.9701(11) 0.7030(4) -0.04840(14) 0.0467(16) Uani 1 1 d . . .
H3 H 1.1087 0.6759 -0.0462 0.056 Uiso 1 1 calc R . .
C12 C 0.3823(11) 0.9989(4) 0.12473(17) 0.062(2) Uani 1 1 d . . .
H12A H 0.3123 1.0371 0.1108 0.093 Uiso 1 1 calc R . .
H12B H 0.4355 1.0242 0.1439 0.093 Uiso 1 1 calc R . .
H12C H 0.2709 0.9594 0.1299 0.093 Uiso 1 1 calc R . .
C16 C 1.2819(9) 0.7068(3) 0.09132(13) 0.0327(13) Uani 1 1 d . . .
C19 C 1.4771(10) 0.6940(3) 0.14378(14) 0.0381(14) Uani 1 1 d . . .
C1 C 0.6611(10) 0.7549(4) -0.07458(13) 0.0401(15) Uani 1 1 d . . .
C10 C 0.9051(12) 1.0787(4) 0.02977(18) 0.062(2) Uani 1 1 d . . .
H10A H 0.9335 1.1062 0.0494 0.093 Uiso 1 1 calc R . .
H10B H 0.8259 1.1127 0.0150 0.093 Uiso 1 1 calc R . .
H10C H 1.0492 1.0626 0.0209 0.093 Uiso 1 1 calc R . .
O2 O 0.5708(6) 0.9637(3) 0.10934(9) 0.0440(11) Uani 1 1 d . . .
O1 O 0.7680(6) 1.0120(2) 0.03563(10) 0.0421(10) Uani 1 1 d . . .
C26 C 0.7118(8) 0.3362(3) 0.17824(12) 0.0264(12) Uani 1 1 d . . .
H26A H 0.7068 0.3108 0.1575 0.032 Uiso 1 1 calc R . .
H26B H 0.5618 0.3588 0.1824 0.032 Uiso 1 1 calc R . .
C23 C 0.9086(9) 0.4664(3) 0.12649(13) 0.0312(13) Uani 1 1 d . . .
C32 C 0.9177(9) 0.3282(3) 0.22908(12) 0.0299(12) Uani 1 1 d . . .
H32A H 0.8159 0.3484 0.2453 0.036 Uiso 1 1 calc R . .
H32B H 1.0399 0.2981 0.2394 0.036 Uiso 1 1 calc R . .
C34 C 1.1906(9) 0.4453(3) 0.21422(12) 0.0293(12) Uani 1 1 d . . .
C24 C 0.9763(9) 0.4507(3) 0.15941(13) 0.0312(13) Uani 1 1 d . . .
C25 C 0.8966(9) 0.3972(3) 0.17973(12) 0.0274(12) Uani 1 1 d . . .
C35 C 1.3467(9) 0.4556(3) 0.24030(12) 0.0319(13) Uani 1 1 d . . .
C30 C 0.5783(8) 0.2382(3) 0.21861(12) 0.0299(12) Uani 1 1 d . . .
H30A H 0.4706 0.2774 0.2261 0.036 Uiso 1 1 calc R . .
H30B H 0.5006 0.2069 0.2024 0.036 Uiso 1 1 calc R . .
C22 C 1.0267(10) 0.5062(3) 0.10354(13) 0.0364(14) Uani 1 1 d . . .
H22 H 1.1701 0.5292 0.1073 0.044 Uiso 1 1 calc R . .
C28 C 0.9470(9) 0.2181(3) 0.19095(12) 0.0286(12) Uani 1 1 d . . .
H28A H 1.0796 0.2447 0.1822 0.034 Uiso 1 1 calc R . .
H28B H 1.0014 0.1831 0.2077 0.034 Uiso 1 1 calc R . .
C33 C 1.0137(9) 0.3927(3) 0.20976(12) 0.0290(12) Uani 1 1 d . . .
C36 C 1.5343(10) 0.5040(4) 0.24275(14) 0.0421(15) Uani 1 1 d . . .
H36 H 1.5776 0.5380 0.2266 0.051 Uiso 1 1 calc R . .
C20 C 0.7113(10) 0.4717(4) 0.07426(13) 0.0396(15) Uani 1 1 d . . .
C38 C 1.5612(10) 0.4438(4) 0.29099(13) 0.0397(15) Uani 1 1 d . . .
C27 C 0.7835(8) 0.2778(3) 0.20468(12) 0.0271(12) Uani 1 1 d . . .
C31 C 0.4612(11) 0.1545(4) 0.25899(18) 0.067(2) Uani 1 1 d . . .
H31A H 0.3676 0.1942 0.2686 0.100 Uiso 1 1 calc R . .
H31B H 0.5165 0.1189 0.2751 0.100 Uiso 1 1 calc R . .
H31C H 0.3708 0.1262 0.2434 0.100 Uiso 1 1 calc R . .
C21 C 0.9154(11) 0.5092(4) 0.07456(14) 0.0453(16) Uani 1 1 d . . .
H21 H 0.9748 0.5346 0.0569 0.054 Uiso 1 1 calc R . .
C29 C 0.9862(11) 0.1222(4) 0.15193(17) 0.0551(18) Uani 1 1 d . . .
H29A H 1.0957 0.1513 0.1397 0.083 Uiso 1 1 calc R . .
H29B H 0.8997 0.0880 0.1380 0.083 Uiso 1 1 calc R . .
H29C H 1.0664 0.0915 0.1678 0.083 Uiso 1 1 calc R . .
C37 C 1.6544(11) 0.4976(4) 0.27163(15) 0.0484(16) Uani 1 1 d . . .
H37 H 1.7842 0.5272 0.2769 0.058 Uiso 1 1 calc R . .
O3 O 0.8352(6) 0.1743(2) 0.16692(9) 0.0408(10) Uani 1 1 d . . .
O4 O 0.6488(6) 0.1899(2) 0.24411(9) 0.0424(10) 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
Se1 0.0440(4) 0.0312(3) 0.0349(3) -0.0019(2) 0.0042(3) 0.0057(3)
Se2 0.0440(4) 0.0289(3) 0.0324(3) 0.0018(2) 0.0025(3) -0.0052(3)
Br2 0.0595(4) 0.0617(5) 0.0426(4) 0.0112(3) -0.0113(3) -0.0058(3)
Br1 0.0646(5) 0.0602(5) 0.0391(4) 0.0013(3) -0.0146(3) -0.0099(4)
Br3 0.0668(5) 0.0764(5) 0.0336(4) 0.0049(3) -0.0099(3) 0.0090(4)
Br4 0.0649(5) 0.0690(5) 0.0353(4) 0.0001(3) -0.0097(3) 0.0066(4)
S1 0.0399(9) 0.0527(10) 0.0328(8) -0.0066(7) -0.0041(7) 0.0035(7)
S4 0.0478(9) 0.0469(9) 0.0278(8) 0.0010(7) 0.0000(7) -0.0110(7)
S2 0.0421(9) 0.0530(10) 0.0333(8) 0.0042(7) 0.0012(7) 0.0128(8)
S3 0.0424(9) 0.0469(9) 0.0293(8) 0.0086(7) -0.0006(7) -0.0039(7)
C14 0.031(3) 0.028(3) 0.029(3) 0.007(2) -0.001(2) -0.003(2)
C5 0.031(3) 0.027(3) 0.031(3) 0.001(2) 0.000(2) -0.005(2)
C6 0.028(3) 0.025(3) 0.033(3) 0.000(2) 0.001(2) -0.002(2)
C4 0.041(3) 0.028(3) 0.034(3) -0.003(2) 0.000(3) -0.006(3)
C13 0.030(3) 0.039(3) 0.026(3) -0.001(2) 0.003(2) -0.002(3)
C9 0.029(3) 0.037(3) 0.031(3) 0.000(3) -0.001(2) 0.002(3)
C7 0.024(3) 0.038(3) 0.031(3) -0.002(2) -0.004(2) -0.007(2)
C8 0.025(3) 0.030(3) 0.029(3) -0.002(2) 0.002(2) -0.001(2)
C11 0.030(3) 0.043(4) 0.034(3) -0.002(3) 0.000(3) -0.001(3)
C15 0.031(3) 0.030(3) 0.035(3) 0.007(2) -0.002(2) -0.002(3)
C18 0.039(4) 0.033(3) 0.062(4) 0.010(3) -0.004(3) 0.006(3)
C2 0.055(4) 0.060(4) 0.033(4) -0.010(3) 0.001(3) 0.004(4)
C17 0.043(4) 0.035(3) 0.035(3) 0.000(3) -0.009(3) 0.007(3)
C3 0.056(4) 0.046(4) 0.038(4) -0.008(3) 0.000(3) -0.004(3)
C12 0.052(4) 0.071(5) 0.063(5) -0.024(4) 0.015(4) 0.018(4)
C16 0.035(3) 0.031(3) 0.033(3) -0.001(2) 0.004(3) -0.003(3)
C19 0.037(3) 0.039(3) 0.038(3) 0.011(3) -0.002(3) -0.005(3)
C1 0.050(4) 0.042(4) 0.028(3) -0.008(3) -0.006(3) -0.011(3)
C10 0.070(5) 0.036(4) 0.079(5) 0.018(4) 0.013(4) -0.008(4)
O2 0.030(2) 0.058(3) 0.043(2) -0.017(2) -0.0008(18) 0.015(2)
O1 0.038(2) 0.038(2) 0.051(3) 0.012(2) -0.004(2) -0.0012(19)
C26 0.027(3) 0.025(3) 0.027(3) -0.001(2) -0.003(2) 0.003(2)
C23 0.037(3) 0.024(3) 0.032(3) 0.006(2) 0.002(3) 0.008(2)
C32 0.029(3) 0.035(3) 0.027(3) 0.008(2) 0.001(2) -0.001(2)
C34 0.035(3) 0.028(3) 0.025(3) -0.001(2) 0.003(2) 0.002(2)
C24 0.032(3) 0.025(3) 0.037(3) -0.001(2) 0.004(2) 0.005(2)
C25 0.028(3) 0.028(3) 0.026(3) 0.001(2) 0.001(2) 0.007(2)
C35 0.041(3) 0.024(3) 0.030(3) -0.002(2) -0.003(3) -0.001(3)
C30 0.023(3) 0.040(3) 0.027(3) 0.002(2) 0.002(2) 0.005(2)
C22 0.031(3) 0.045(4) 0.033(3) 0.013(3) 0.005(3) 0.000(3)
C28 0.025(3) 0.033(3) 0.027(3) 0.002(2) -0.004(2) 0.006(2)
C33 0.029(3) 0.031(3) 0.027(3) -0.003(2) 0.004(2) 0.003(2)
C36 0.049(4) 0.042(4) 0.036(3) 0.005(3) -0.004(3) -0.005(3)
C20 0.044(4) 0.046(4) 0.029(3) 0.004(3) 0.000(3) 0.018(3)
C38 0.043(4) 0.048(4) 0.028(3) -0.007(3) -0.004(3) 0.005(3)
C27 0.020(3) 0.030(3) 0.032(3) 0.003(2) -0.001(2) 0.006(2)
C31 0.043(4) 0.083(6) 0.075(5) 0.041(4) 0.016(4) -0.010(4)
C21 0.048(4) 0.056(4) 0.032(3) 0.016(3) 0.013(3) 0.000(3)
C29 0.057(4) 0.047(4) 0.061(4) -0.015(3) 0.010(3) 0.016(3)
C37 0.044(4) 0.051(4) 0.050(4) -0.003(3) -0.008(3) -0.010(3)
O3 0.036(2) 0.044(2) 0.042(2) -0.0131(19) 0.0002(19) 0.0112(19)
O4 0.033(2) 0.047(3) 0.047(3) 0.018(2) 0.0024(19) -0.0053(19)

_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 C15 1.876(6) . ?
Se1 C5 1.876(5) . ?
Se2 C24 1.869(6) . ?
Se2 C34 1.886(5) . ?
Br2 C19 1.850(6) . ?
Br1 C1 1.866(6) . ?
Br3 C20 1.851(6) . ?
Br4 C38 1.845(6) . ?
S1 C1 1.689(6) . ?
S1 C4 1.726(6) . ?
S4 C38 1.699(6) . ?
S4 C35 1.726(5) . ?
S2 C19 1.708(6) . ?
S2 C16 1.732(6) . ?
S3 C20 1.715(6) . ?
S3 C23 1.723(6) . ?
C14 C15 1.368(7) . ?
C14 C6 1.419(7) . ?
C14 C13 1.485(7) . ?
C5 C6 1.349(7) . ?
C5 C4 1.432(7) . ?
C6 C7 1.488(7) . ?
C4 C3 1.397(8) . ?
C13 C8 1.543(7) . ?
C9 O1 1.403(6) . ?
C9 C8 1.530(7) . ?
C7 C8 1.553(7) . ?
C8 C11 1.487(7) . ?
C11 O2 1.406(6) . ?
C15 C16 1.441(8) . ?
C18 C19 1.340(8) . ?
C18 C17 1.395(8) . ?
C2 C1 1.334(8) . ?
C2 C3 1.390(9) . ?
C17 C16 1.364(8) . ?
C12 O2 1.412(7) . ?
C10 O1 1.411(7) . ?
C26 C25 1.495(7) . ?
C26 C27 1.542(7) . ?
C23 C22 1.370(7) . ?
C23 C24 1.454(7) . ?
C32 C33 1.480(7) . ?
C32 C27 1.537(7) . ?
C34 C33 1.372(7) . ?
C34 C35 1.419(7) . ?
C24 C25 1.335(7) . ?
C25 C33 1.423(7) . ?
C35 C36 1.367(8) . ?
C30 O4 1.406(6) . ?
C30 C27 1.494(7) . ?
C22 C21 1.368(8) . ?
C28 O3 1.404(6) . ?
C28 C27 1.511(7) . ?
C36 C37 1.391(8) . ?
C20 C21 1.345(8) . ?
C38 C37 1.343(8) . ?
C31 O4 1.399(7) . ?
C29 O3 1.403(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 Se1 C5 87.7(2) . . ?
C24 Se2 C34 87.5(2) . . ?
C1 S1 C4 91.4(3) . . ?
C38 S4 C35 91.5(3) . . ?
C19 S2 C16 91.7(3) . . ?
C20 S3 C23 91.2(3) . . ?
C15 C14 C6 115.6(5) . . ?
C15 C14 C13 133.8(5) . . ?
C6 C14 C13 110.6(4) . . ?
C6 C5 C4 129.6(5) . . ?
C6 C5 Se1 110.7(4) . . ?
C4 C5 Se1 119.7(4) . . ?
C5 C6 C14 115.9(5) . . ?
C5 C6 C7 134.0(5) . . ?
C14 C6 C7 110.0(5) . . ?
C3 C4 C5 129.4(5) . . ?
C3 C4 S1 109.5(4) . . ?
C5 C4 S1 121.0(4) . . ?
C14 C13 C8 103.8(4) . . ?
O1 C9 C8 109.2(4) . . ?
C6 C7 C8 103.7(4) . . ?
C11 C8 C9 110.2(4) . . ?
C11 C8 C13 113.5(4) . . ?
C9 C8 C13 107.9(4) . . ?
C11 C8 C7 111.2(4) . . ?
C9 C8 C7 109.4(4) . . ?
C13 C8 C7 104.5(4) . . ?
O2 C11 C8 108.3(4) . . ?
C14 C15 C16 130.6(5) . . ?
C14 C15 Se1 110.2(4) . . ?
C16 C15 Se1 119.2(4) . . ?
C19 C18 C17 112.4(6) . . ?
C1 C2 C3 112.5(6) . . ?
C16 C17 C18 114.2(5) . . ?
C2 C3 C4 112.9(6) . . ?
C17 C16 C15 129.3(5) . . ?
C17 C16 S2 109.4(4) . . ?
C15 C16 S2 121.3(4) . . ?
C18 C19 S2 112.2(5) . . ?
C18 C19 Br2 126.6(5) . . ?
S2 C19 Br2 121.1(4) . . ?
C2 C1 S1 113.6(5) . . ?
C2 C1 Br1 126.8(5) . . ?
S1 C1 Br1 119.5(4) . . ?
C11 O2 C12 112.3(4) . . ?
C9 O1 C10 110.8(5) . . ?
C25 C26 C27 103.6(4) . . ?
C22 C23 C24 128.9(5) . . ?
C22 C23 S3 109.8(4) . . ?
C24 C23 S3 121.3(4) . . ?
C33 C32 C27 104.0(4) . . ?
C33 C34 C35 130.7(5) . . ?
C33 C34 Se2 109.7(4) . . ?
C35 C34 Se2 119.6(4) . . ?
C25 C24 C23 129.8(5) . . ?
C25 C24 Se2 111.4(4) . . ?
C23 C24 Se2 118.6(4) . . ?
C24 C25 C33 115.9(5) . . ?
C24 C25 C26 134.7(5) . . ?
C33 C25 C26 109.3(4) . . ?
C36 C35 C34 129.0(5) . . ?
C36 C35 S4 109.7(4) . . ?
C34 C35 S4 121.2(4) . . ?
O4 C30 C27 109.7(4) . . ?
C21 C22 C23 114.1(5) . . ?
O3 C28 C27 110.3(4) . . ?
C34 C33 C25 115.4(5) . . ?
C34 C33 C32 134.2(5) . . ?
C25 C33 C32 110.3(5) . . ?
C35 C36 C37 113.9(6) . . ?
C21 C20 S3 111.7(4) . . ?
C21 C20 Br3 128.1(5) . . ?
S3 C20 Br3 120.2(4) . . ?
C37 C38 S4 112.6(5) . . ?
C37 C38 Br4 126.4(5) . . ?
S4 C38 Br4 121.0(4) . . ?
C30 C27 C28 110.7(4) . . ?
C30 C27 C32 112.9(4) . . ?
C28 C27 C32 108.4(4) . . ?
C30 C27 C26 111.4(4) . . ?
C28 C27 C26 108.9(4) . . ?
C32 C27 C26 104.2(4) . . ?
C20 C21 C22 113.1(5) . . ?
C38 C37 C36 112.2(6) . . ?
C29 O3 C28 112.0(4) . . ?
C31 O4 C30 111.9(4) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.124