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


data_global

_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_publ_contact_author             'Tristram Chivers'
_publ_contact_author_email       chivers@ucalgary.ca
_publ_contact_author_name        'Tristram Chivers'
loop_
_publ_author_name
'Ramalingam Thirumoorthi'
'Tristram Chivers'
'Ignacio Vargas-Baca'

data_compound7
_database_code_depnum_ccdc_archive 'CCDC 827072'
#TrackingRef '- DT-COM-06-2011-011144_CIF.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C25 H20 Cl P2 S2 Sb), C4 H8 O'
_chemical_formula_sum            'C54 H48 Cl2 O P4 S4 Sb2'
_chemical_formula_weight         1279.44

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_space_group_name_Hall  '-I 2ya'

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

_cell_length_a                   18.1110(9)
_cell_length_b                   11.9450(4)
_cell_length_c                   24.9682(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.449(3)
_cell_angle_gamma                90.00
_cell_volume                     5342.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10427
_cell_measurement_theta_min      1.6
_cell_measurement_theta_max      27.54

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2560
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8145
_exptl_absorpt_correction_T_max  0.9720
_exptl_absorpt_process_details   'SADABS (SHELXTL-NT v5.1, Bruker)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enraf Nonius FR590D, fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_device_type  'KappaCCD (Nonius, FR540C)'
_diffrn_measurement_method       'phi\omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10019
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         27.00
_reflns_number_total             5765
_reflns_number_gt                4805
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_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^)+(0.0810P)^2^+38.1394P] 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       ?
_refine_ls_number_reflns         5765
_refine_ls_number_parameters     303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1765
_refine_ls_wR_factor_gt          0.1434
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_restrained_S_all      1.220
_refine_ls_shift/su_max          0.002
_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
Sb1 Sb 0.57635(2) 1.14544(3) 0.543386(15) 0.02454(15) Uani 1 1 d . . .
Cl1 Cl 0.55249(11) 1.30643(14) 0.60107(7) 0.0405(4) Uani 1 1 d . . .
S1 S 0.72515(9) 1.12529(14) 0.58201(7) 0.0305(4) Uani 1 1 d . . .
S2 S 0.43519(8) 1.05324(13) 0.54873(6) 0.0257(3) Uani 1 1 d . . .
P1 P 0.67903(8) 1.02130(13) 0.63180(6) 0.0229(3) Uani 1 1 d . . .
P2 P 0.50143(8) 0.96895(12) 0.60778(6) 0.0209(3) Uani 1 1 d . . .
O1 O 0.7500 0.3537(9) 0.5000 0.089(4) Uani 1 2 d S . .
C1 C 0.5876(3) 1.0218(5) 0.6023(2) 0.0227(11) Uani 1 1 d . . .
C2 C 0.6946(3) 1.0707(5) 0.7011(2) 0.0225(11) Uani 1 1 d . . .
C3 C 0.7636(3) 1.0570(5) 0.7329(2) 0.0296(13) Uani 1 1 d . . .
H3 H 0.8025 1.0186 0.7188 0.036 Uiso 1 1 calc R . .
C4 C 0.7758(4) 1.0992(6) 0.7850(3) 0.0363(15) Uani 1 1 d . . .
H4 H 0.8230 1.0899 0.8068 0.044 Uiso 1 1 calc R . .
C5 C 0.7190(4) 1.1551(5) 0.8052(3) 0.0352(15) Uani 1 1 d . . .
H5 H 0.7270 1.1828 0.8412 0.042 Uiso 1 1 calc R . .
C6 C 0.6515(4) 1.1708(6) 0.7736(3) 0.0350(15) Uani 1 1 d . . .
H6 H 0.6132 1.2107 0.7876 0.042 Uiso 1 1 calc R . .
C7 C 0.6389(4) 1.1290(5) 0.7217(3) 0.0303(13) Uani 1 1 d . . .
H7 H 0.5919 1.1401 0.7000 0.036 Uiso 1 1 calc R . .
C8 C 0.7222(3) 0.8832(5) 0.6350(3) 0.0284(13) Uani 1 1 d . . .
C9 C 0.7073(4) 0.8103(6) 0.6751(3) 0.0364(15) Uani 1 1 d . . .
H9 H 0.6776 0.8341 0.7013 0.044 Uiso 1 1 calc R . .
C10 C 0.7358(5) 0.7024(7) 0.6770(3) 0.051(2) Uani 1 1 d . . .
H10 H 0.7249 0.6519 0.7041 0.061 Uiso 1 1 calc R . .
C11 C 0.7796(5) 0.6685(6) 0.6396(4) 0.055(2) Uani 1 1 d . . .
H11 H 0.7995 0.5947 0.6410 0.066 Uiso 1 1 calc R . .
C12 C 0.7947(5) 0.7413(7) 0.6002(4) 0.058(2) Uani 1 1 d . . .
H12 H 0.8257 0.7175 0.5748 0.070 Uiso 1 1 calc R . .
C13 C 0.7656(4) 0.8499(6) 0.5967(3) 0.0392(17) Uani 1 1 d . . .
H13 H 0.7754 0.8994 0.5688 0.047 Uiso 1 1 calc R . .
C14 C 0.4727(3) 0.9945(5) 0.6737(2) 0.0255(12) Uani 1 1 d . . .
C15 C 0.4403(3) 1.0953(6) 0.6835(3) 0.0323(14) Uani 1 1 d . . .
H15 H 0.4260 1.1462 0.6546 0.039 Uiso 1 1 calc R . .
C16 C 0.4286(4) 1.1227(7) 0.7360(3) 0.0390(17) Uani 1 1 d . . .
H16 H 0.4060 1.1920 0.7428 0.047 Uiso 1 1 calc R . .
C17 C 0.4497(4) 1.0496(8) 0.7774(3) 0.051(2) Uani 1 1 d . . .
H17 H 0.4425 1.0691 0.8131 0.061 Uiso 1 1 calc R . .
C18 C 0.4810(4) 0.9490(8) 0.7682(3) 0.0463(19) Uani 1 1 d . . .
H18 H 0.4947 0.8988 0.7975 0.056 Uiso 1 1 calc R . .
C19 C 0.4931(4) 0.9188(6) 0.7158(3) 0.0350(15) Uani 1 1 d . . .
H19 H 0.5146 0.8485 0.7092 0.042 Uiso 1 1 calc R . .
C20 C 0.4943(3) 0.8189(5) 0.5964(2) 0.0226(11) Uani 1 1 d . . .
C21 C 0.4308(4) 0.7618(5) 0.6067(3) 0.0310(13) Uani 1 1 d . . .
H21 H 0.3930 0.7998 0.6222 0.037 Uiso 1 1 calc R . .
C22 C 0.4235(5) 0.6480(6) 0.5940(3) 0.0415(17) Uani 1 1 d . . .
H22 H 0.3800 0.6082 0.5999 0.050 Uiso 1 1 calc R . .
C23 C 0.4803(5) 0.5938(6) 0.5727(3) 0.0451(19) Uani 1 1 d . . .
H23 H 0.4759 0.5161 0.5648 0.054 Uiso 1 1 calc R . .
C24 C 0.5428(5) 0.6506(6) 0.5628(3) 0.0436(18) Uani 1 1 d . . .
H24 H 0.5810 0.6121 0.5480 0.052 Uiso 1 1 calc R . .
C25 C 0.5503(4) 0.7639(6) 0.5743(2) 0.0317(14) Uani 1 1 d . . .
H25 H 0.5933 0.8035 0.5673 0.038 Uiso 1 1 calc R . .
C26 C 0.7056(5) 0.4353(7) 0.5307(4) 0.054(2) Uani 1 1 d . . .
H26A H 0.6523 0.4134 0.5263 0.065 Uiso 1 1 calc R . .
H26B H 0.7256 0.4356 0.5697 0.065 Uiso 1 1 calc R . .
C27 C 0.7138(4) 0.5434(6) 0.5075(3) 0.0407(17) Uani 1 1 d . . .
H27A H 0.6754 0.5552 0.4754 0.049 Uiso 1 1 calc R . .
H27B H 0.7090 0.6032 0.5342 0.049 Uiso 1 1 calc R . .

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
Sb1 0.0309(3) 0.0240(2) 0.0186(2) 0.00172(14) 0.00332(16) -0.00174(15)
Cl1 0.0586(11) 0.0285(8) 0.0349(9) -0.0044(6) 0.0085(8) 0.0022(7)
S1 0.0299(8) 0.0343(8) 0.0280(8) 0.0028(6) 0.0064(6) -0.0094(6)
S2 0.0251(7) 0.0295(7) 0.0219(7) 0.0014(6) 0.0018(6) 0.0038(6)
P1 0.0215(7) 0.0263(7) 0.0206(7) 0.0010(6) 0.0021(6) -0.0023(6)
P2 0.0210(7) 0.0249(7) 0.0172(7) 0.0010(5) 0.0038(5) -0.0003(6)
O1 0.104(10) 0.066(7) 0.096(9) 0.000 0.014(7) 0.000
C1 0.025(3) 0.026(3) 0.019(3) 0.004(2) 0.007(2) -0.002(2)
C2 0.024(3) 0.023(3) 0.019(3) 0.001(2) 0.000(2) -0.002(2)
C3 0.024(3) 0.036(3) 0.027(3) -0.001(3) -0.003(2) 0.000(3)
C4 0.036(4) 0.040(4) 0.030(3) 0.000(3) -0.005(3) -0.006(3)
C5 0.048(4) 0.033(3) 0.024(3) -0.002(3) 0.003(3) -0.003(3)
C6 0.035(4) 0.041(4) 0.029(3) -0.010(3) 0.005(3) 0.001(3)
C7 0.029(3) 0.035(3) 0.025(3) -0.005(2) 0.001(3) -0.002(3)
C8 0.023(3) 0.031(3) 0.030(3) 0.001(3) 0.000(2) -0.004(2)
C9 0.041(4) 0.031(3) 0.036(4) 0.002(3) 0.001(3) 0.007(3)
C10 0.063(5) 0.037(4) 0.050(5) 0.004(3) -0.002(4) -0.001(4)
C11 0.056(5) 0.027(4) 0.081(7) -0.003(4) 0.004(5) 0.003(3)
C12 0.045(5) 0.047(5) 0.087(7) -0.036(5) 0.025(4) 0.001(4)
C13 0.029(4) 0.041(4) 0.050(4) -0.010(3) 0.016(3) -0.007(3)
C14 0.024(3) 0.031(3) 0.023(3) -0.004(2) 0.007(2) -0.005(2)
C15 0.025(3) 0.043(4) 0.031(3) -0.010(3) 0.009(3) -0.004(3)
C16 0.028(3) 0.054(4) 0.037(4) -0.023(3) 0.011(3) -0.010(3)
C17 0.036(4) 0.091(7) 0.027(4) -0.020(4) 0.010(3) -0.020(4)
C18 0.045(4) 0.070(5) 0.024(3) 0.006(3) 0.007(3) -0.011(4)
C19 0.038(4) 0.044(4) 0.023(3) 0.006(3) 0.007(3) -0.006(3)
C20 0.024(3) 0.019(2) 0.024(3) 0.003(2) 0.001(2) 0.001(2)
C21 0.036(4) 0.027(3) 0.029(3) 0.004(2) 0.002(3) -0.003(3)
C22 0.047(4) 0.035(4) 0.040(4) 0.007(3) -0.002(3) -0.016(3)
C23 0.065(5) 0.020(3) 0.045(4) -0.009(3) -0.012(4) 0.004(3)
C24 0.047(4) 0.039(4) 0.040(4) -0.011(3) -0.008(3) 0.014(3)
C25 0.025(3) 0.041(4) 0.027(3) -0.006(3) -0.003(2) 0.005(3)
C26 0.060(5) 0.060(5) 0.049(5) 0.003(4) 0.024(4) -0.004(4)
C27 0.038(4) 0.031(3) 0.055(5) -0.004(3) 0.014(3) 0.007(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 C1 2.073(5) . ?
Sb1 Cl1 2.4783(17) . ?
Sb1 S1 2.7362(17) . ?
Sb1 S2 2.8049(16) . ?
S1 P1 2.023(2) . ?
S2 P2 2.026(2) . ?
P1 C1 1.710(6) . ?
P1 C2 1.811(6) . ?
P1 C8 1.822(7) . ?
P2 C1 1.708(6) . ?
P2 C20 1.816(6) . ?
P2 C14 1.823(6) . ?
O1 C26 1.538(10) 2_656 ?
O1 C26 1.538(10) . ?
C2 C7 1.386(9) . ?
C2 C3 1.387(8) . ?
C3 C4 1.381(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.366(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(9) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.382(9) . ?
C8 C13 1.383(9) . ?
C9 C10 1.387(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.372(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(11) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.377(9) . ?
C14 C19 1.395(9) . ?
C15 C16 1.398(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.364(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.362(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.404(10) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.388(8) . ?
C20 C21 1.393(9) . ?
C21 C22 1.398(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(10) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.432(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C27 1.416(14) 2_656 ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?

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
C1 Sb1 Cl1 98.51(16) . . ?
C1 Sb1 S1 72.42(17) . . ?
Cl1 Sb1 S1 96.33(6) . . ?
C1 Sb1 S2 71.46(17) . . ?
Cl1 Sb1 S2 92.24(6) . . ?
S1 Sb1 S2 143.72(5) . . ?
P1 S1 Sb1 78.25(7) . . ?
P2 S2 Sb1 77.49(6) . . ?
C1 P1 C2 114.6(3) . . ?
C1 P1 C8 113.8(3) . . ?
C2 P1 C8 104.3(3) . . ?
C1 P1 S1 101.2(2) . . ?
C2 P1 S1 111.5(2) . . ?
C8 P1 S1 111.7(2) . . ?
C1 P2 C20 113.4(3) . . ?
C1 P2 C14 113.3(3) . . ?
C20 P2 C14 106.5(3) . . ?
C1 P2 S2 102.0(2) . . ?
C20 P2 S2 110.8(2) . . ?
C14 P2 S2 110.9(2) . . ?
C26 O1 C26 101.3(8) 2_656 . ?
P2 C1 P1 143.4(4) . . ?
P2 C1 Sb1 108.9(3) . . ?
P1 C1 Sb1 107.2(3) . . ?
C7 C2 C3 119.4(6) . . ?
C7 C2 P1 119.9(5) . . ?
C3 C2 P1 120.6(5) . . ?
C4 C3 C2 120.1(6) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.6(6) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.5(6) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.2(6) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C2 120.2(6) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C9 C8 C13 120.7(6) . . ?
C9 C8 P1 118.3(5) . . ?
C13 C8 P1 120.9(5) . . ?
C8 C9 C10 119.9(7) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.0(8) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 119.8(7) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 121.4(8) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C8 C13 C12 118.1(7) . . ?
C8 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
C15 C14 C19 120.4(6) . . ?
C15 C14 P2 119.5(5) . . ?
C19 C14 P2 119.6(5) . . ?
C14 C15 C16 119.9(7) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 119.8(7) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 121.0(7) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 120.6(7) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 118.4(7) . . ?
C14 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C25 C20 C21 120.9(6) . . ?
C25 C20 P2 119.3(5) . . ?
C21 C20 P2 119.7(5) . . ?
C20 C21 C22 119.2(7) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 119.4(7) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 121.1(6) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 120.2(7) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 119.3(7) . . ?
C24 C25 H25 120.4 . . ?
C20 C25 H25 120.4 . . ?
C27 C26 O1 106.1(6) . . ?
C27 C26 H26A 110.5 . . ?
O1 C26 H26A 110.5 . . ?
C27 C26 H26B 110.5 . . ?
O1 C26 H26B 110.5 . . ?
H26A C26 H26B 108.7 . . ?
C27 C27 C26 105.2(5) 2_656 . ?
C27 C27 H27A 110.7 2_656 . ?
C26 C27 H27A 110.7 . . ?
C27 C27 H27B 110.7 2_656 . ?
C26 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Sb1 S1 P1 -5.85(18) . . . . ?
Cl1 Sb1 S1 P1 91.11(7) . . . . ?
S2 Sb1 S1 P1 -11.45(11) . . . . ?
C1 Sb1 S2 P2 1.97(17) . . . . ?
Cl1 Sb1 S2 P2 -96.26(7) . . . . ?
S1 Sb1 S2 P2 7.61(11) . . . . ?
Sb1 S1 P1 C1 6.9(2) . . . . ?
Sb1 S1 P1 C2 -115.4(2) . . . . ?
Sb1 S1 P1 C8 128.3(2) . . . . ?
Sb1 S2 P2 C1 -2.3(2) . . . . ?
Sb1 S2 P2 C20 -123.3(2) . . . . ?
Sb1 S2 P2 C14 118.7(2) . . . . ?
C20 P2 C1 P1 -67.2(7) . . . . ?
C14 P2 C1 P1 54.3(7) . . . . ?
S2 P2 C1 P1 173.6(6) . . . . ?
C20 P2 C1 Sb1 122.4(3) . . . . ?
C14 P2 C1 Sb1 -116.0(3) . . . . ?
S2 P2 C1 Sb1 3.2(3) . . . . ?
C2 P1 C1 P2 -59.7(7) . . . . ?
C8 P1 C1 P2 60.3(7) . . . . ?
S1 P1 C1 P2 -179.8(6) . . . . ?
C2 P1 C1 Sb1 110.8(3) . . . . ?
C8 P1 C1 Sb1 -129.3(3) . . . . ?
S1 P1 C1 Sb1 -9.3(3) . . . . ?
Cl1 Sb1 C1 P2 87.1(3) . . . . ?
S1 Sb1 C1 P2 -178.9(3) . . . . ?
S2 Sb1 C1 P2 -2.4(2) . . . . ?
Cl1 Sb1 C1 P1 -86.9(3) . . . . ?
S1 Sb1 C1 P1 7.1(2) . . . . ?
S2 Sb1 C1 P1 -176.4(3) . . . . ?
C1 P1 C2 C7 -15.2(6) . . . . ?
C8 P1 C2 C7 -140.3(5) . . . . ?
S1 P1 C2 C7 99.0(5) . . . . ?
C1 P1 C2 C3 168.9(5) . . . . ?
C8 P1 C2 C3 43.8(6) . . . . ?
S1 P1 C2 C3 -76.9(5) . . . . ?
C7 C2 C3 C4 1.3(9) . . . . ?
P1 C2 C3 C4 177.3(5) . . . . ?
C2 C3 C4 C5 0.0(10) . . . . ?
C3 C4 C5 C6 -1.3(10) . . . . ?
C4 C5 C6 C7 1.4(11) . . . . ?
C5 C6 C7 C2 0.0(10) . . . . ?
C3 C2 C7 C6 -1.3(10) . . . . ?
P1 C2 C7 C6 -177.3(5) . . . . ?
C1 P1 C8 C9 -78.8(6) . . . . ?
C2 P1 C8 C9 46.8(6) . . . . ?
S1 P1 C8 C9 167.4(5) . . . . ?
C1 P1 C8 C13 97.9(6) . . . . ?
C2 P1 C8 C13 -136.5(6) . . . . ?
S1 P1 C8 C13 -15.9(6) . . . . ?
C13 C8 C9 C10 -0.3(11) . . . . ?
P1 C8 C9 C10 176.5(6) . . . . ?
C8 C9 C10 C11 1.0(12) . . . . ?
C9 C10 C11 C12 -0.5(14) . . . . ?
C10 C11 C12 C13 -0.8(14) . . . . ?
C9 C8 C13 C12 -0.9(11) . . . . ?
P1 C8 C13 C12 -177.5(6) . . . . ?
C11 C12 C13 C8 1.4(12) . . . . ?
C1 P2 C14 C15 83.9(6) . . . . ?
C20 P2 C14 C15 -150.8(5) . . . . ?
S2 P2 C14 C15 -30.2(6) . . . . ?
C1 P2 C14 C19 -87.2(6) . . . . ?
C20 P2 C14 C19 38.1(6) . . . . ?
S2 P2 C14 C19 158.7(5) . . . . ?
C19 C14 C15 C16 0.8(10) . . . . ?
P2 C14 C15 C16 -170.2(5) . . . . ?
C14 C15 C16 C17 0.4(10) . . . . ?
C15 C16 C17 C18 -1.2(11) . . . . ?
C16 C17 C18 C19 0.8(12) . . . . ?
C15 C14 C19 C18 -1.2(10) . . . . ?
P2 C14 C19 C18 169.8(5) . . . . ?
C17 C18 C19 C14 0.4(11) . . . . ?
C1 P2 C20 C25 -12.6(6) . . . . ?
C14 P2 C20 C25 -137.9(5) . . . . ?
S2 P2 C20 C25 101.5(5) . . . . ?
C1 P2 C20 C21 171.3(5) . . . . ?
C14 P2 C20 C21 46.0(5) . . . . ?
S2 P2 C20 C21 -74.7(5) . . . . ?
C25 C20 C21 C22 -0.7(9) . . . . ?
P2 C20 C21 C22 175.3(5) . . . . ?
C20 C21 C22 C23 1.6(10) . . . . ?
C21 C22 C23 C24 -1.4(11) . . . . ?
C22 C23 C24 C25 0.3(11) . . . . ?
C23 C24 C25 C20 0.5(10) . . . . ?
C21 C20 C25 C24 -0.3(9) . . . . ?
P2 C20 C25 C24 -176.4(5) . . . . ?
C26 O1 C26 C27 12.3(4) 2_656 . . . ?
O1 C26 C27 C27 -33.1(10) . . . 2_656 ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.283
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.285
#===END
data_compound8
_database_code_depnum_ccdc_archive 'CCDC 827073'
#TrackingRef '- DT-COM-06-2011-011144_CIF.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C25 H20 Bi Cl P2 S2), C H2 Cl2'
_chemical_formula_sum            'C51 H42 Bi2 Cl4 P4 S4'
_chemical_formula_weight         1466.73

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/a '
_symmetry_space_group_name_HALL  '-I 2ya'

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

_cell_length_a                   17.978(4)
_cell_length_b                   11.922(2)
_cell_length_c                   24.932(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.83(3)
_cell_angle_gamma                90.00
_cell_volume                     5280(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10988
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2824
_exptl_absorpt_coefficient_mu    7.173
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.3280
_exptl_absorpt_correction_T_max  0.3932
_exptl_absorpt_process_details   'SADABS (SHELXTL-NT v5.1, Bruker)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enraf Nonius FR590D, fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_device_type  'KappaCCD (Nonius, FR540C)'
_diffrn_measurement_method       'phi\omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10984
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6019
_reflns_number_gt                4938
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'WinGX v1.70-01 (L. J. Farrugia)'

_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^)+(0.0000P)^2^+140.9084P] 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       ?
_refine_ls_number_reflns         6019
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1037
_refine_ls_wR_factor_gt          0.0940
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4131(4) 0.9802(6) 0.3993(3) 0.0239(15) Uani 1 1 d . . .
C2 C 0.2784(4) 1.1202(7) 0.3668(3) 0.0253(16) Uani 1 1 d . . .
C3 C 0.2915(5) 1.1930(7) 0.3256(3) 0.0362(19) Uani 1 1 d . . .
H3 H 0.3179 1.1682 0.2986 0.043 Uiso 1 1 calc R . .
C4 C 0.2654(6) 1.3012(8) 0.3246(4) 0.050(3) Uani 1 1 d . . .
H4 H 0.2746 1.3498 0.2971 0.060 Uiso 1 1 calc R . .
C5 C 0.2257(6) 1.3377(9) 0.3642(5) 0.059(3) Uani 1 1 d . . .
H5 H 0.2075 1.4108 0.3634 0.071 Uiso 1 1 calc R . .
C6 C 0.2130(6) 1.2661(8) 0.4049(5) 0.058(3) Uani 1 1 d . . .
H6 H 0.1864 1.2918 0.4317 0.070 Uiso 1 1 calc R . .
C7 C 0.2387(5) 1.1573(8) 0.4072(4) 0.044(2) Uani 1 1 d . . .
H7 H 0.2298 1.1097 0.4351 0.053 Uiso 1 1 calc R . .
C8 C 0.3029(4) 0.9309(6) 0.3008(3) 0.0237(15) Uani 1 1 d . . .
C9 C 0.3580(4) 0.8704(7) 0.2810(3) 0.0319(18) Uani 1 1 d . . .
H9 H 0.4043 0.8583 0.3026 0.038 Uiso 1 1 calc R . .
C10 C 0.3444(5) 0.8273(8) 0.2282(3) 0.0360(19) Uani 1 1 d . . .
H10 H 0.3815 0.7859 0.2149 0.043 Uiso 1 1 calc R . .
C11 C 0.2759(5) 0.8461(7) 0.1958(3) 0.0343(18) Uani 1 1 d . . .
H11 H 0.2677 0.8198 0.1603 0.041 Uiso 1 1 calc R . .
C12 C 0.2204(5) 0.9032(7) 0.2160(3) 0.0331(19) Uani 1 1 d . . .
H12 H 0.1738 0.9130 0.1945 0.040 Uiso 1 1 calc R . .
C13 C 0.2330(5) 0.9466(8) 0.2683(3) 0.0340(18) Uani 1 1 d . . .
H13 H 0.1952 0.9860 0.2816 0.041 Uiso 1 1 calc R . .
C14 C 0.5077(4) 1.1815(6) 0.4013(3) 0.0243(15) Uani 1 1 d . . .
C15 C 0.5724(4) 1.2360(7) 0.3916(3) 0.0288(17) Uani 1 1 d . . .
H15 H 0.6096 1.1965 0.3775 0.035 Uiso 1 1 calc R . .
C16 C 0.5818(5) 1.3498(8) 0.4030(3) 0.037(2) Uani 1 1 d . . .
H16 H 0.6247 1.3866 0.3956 0.044 Uiso 1 1 calc R . .
C17 C 0.5277(5) 1.4086(7) 0.4252(4) 0.043(2) Uani 1 1 d . . .
H17 H 0.5341 1.4846 0.4330 0.052 Uiso 1 1 calc R . .
C18 C 0.4635(5) 1.3528(8) 0.4356(3) 0.039(2) Uani 1 1 d . . .
H18 H 0.4272 1.3915 0.4512 0.046 Uiso 1 1 calc R . .
C19 C 0.4530(5) 1.2400(7) 0.4231(3) 0.0313(18) Uani 1 1 d . . .
H19 H 0.4093 1.2037 0.4293 0.038 Uiso 1 1 calc R . .
C20 C 0.5278(4) 1.0007(7) 0.3270(3) 0.0260(16) Uani 1 1 d . . .
C21 C 0.5590(5) 0.8964(8) 0.3188(3) 0.0341(19) Uani 1 1 d . . .
H21 H 0.5716 0.8472 0.3477 0.041 Uiso 1 1 calc R . .
C22 C 0.5710(5) 0.8666(9) 0.2670(3) 0.045(2) Uani 1 1 d . . .
H22 H 0.5935 0.7981 0.2616 0.054 Uiso 1 1 calc R . .
C23 C 0.5500(5) 0.9369(10) 0.2232(3) 0.048(3) Uani 1 1 d . . .
H23 H 0.5573 0.9150 0.1886 0.057 Uiso 1 1 calc R . .
C24 C 0.5186(5) 1.0390(10) 0.2310(3) 0.048(3) Uani 1 1 d . . .
H24 H 0.5047 1.0867 0.2016 0.058 Uiso 1 1 calc R . .
C25 C 0.5071(4) 1.0719(8) 0.2832(3) 0.0340(19) Uani 1 1 d . . .
H25 H 0.4857 1.1413 0.2884 0.041 Uiso 1 1 calc R . .
C26 C 0.7500 0.3630(16) 0.5000 0.080(6) Uani 1 2 d S . .
H26A H 0.7151 0.3146 0.4772 0.096 Uiso 0.50 1 calc PR . .
H26B H 0.7849 0.3146 0.5228 0.096 Uiso 0.50 1 calc PR . .
P1 P 0.32002(10) 0.98088(16) 0.37002(7) 0.0218(4) Uani 1 1 d . . .
P2 P 0.49962(10) 1.03087(16) 0.39206(7) 0.0208(4) Uani 1 1 d . . .
S1 S 0.27166(11) 0.87953(18) 0.41998(8) 0.0299(4) Uani 1 1 d . . .
S2 S 0.56971(10) 0.95364(17) 0.45238(7) 0.0248(4) Uani 1 1 d . . .
Cl1 Cl 0.45240(16) 0.6870(2) 0.39921(9) 0.0523(6) Uani 1 1 d . . .
Cl2 Cl 0.7013(2) 0.4331(5) 0.54020(16) 0.1165(17) Uani 1 1 d . . .
Bi1 Bi 0.424612(16) 0.85171(2) 0.461050(10) 0.02455(9) 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 0.026(4) 0.025(4) 0.021(3) 0.003(3) 0.002(3) 0.003(3)
C2 0.010(3) 0.031(4) 0.033(4) 0.001(3) -0.001(3) -0.001(3)
C3 0.045(5) 0.030(5) 0.032(4) 0.004(4) 0.001(4) 0.002(4)
C4 0.060(7) 0.033(5) 0.055(6) 0.015(5) 0.000(5) 0.004(5)
C5 0.059(7) 0.038(6) 0.076(8) 0.002(6) 0.000(6) 0.014(5)
C6 0.062(7) 0.031(5) 0.091(8) -0.016(6) 0.037(6) 0.013(5)
C7 0.035(5) 0.041(5) 0.059(6) -0.003(5) 0.020(4) -0.005(4)
C8 0.029(4) 0.021(4) 0.020(3) 0.000(3) 0.001(3) -0.003(3)
C9 0.027(4) 0.041(5) 0.027(4) -0.009(4) 0.001(3) 0.000(4)
C10 0.039(5) 0.036(5) 0.034(4) -0.006(4) 0.008(3) -0.001(4)
C11 0.044(5) 0.032(5) 0.028(4) -0.005(4) 0.010(3) -0.007(4)
C12 0.038(5) 0.033(5) 0.024(4) 0.001(3) -0.010(3) -0.005(4)
C13 0.030(4) 0.038(5) 0.031(4) -0.004(4) -0.003(3) -0.007(4)
C14 0.022(4) 0.024(4) 0.025(3) 0.002(3) -0.003(3) 0.001(3)
C15 0.026(4) 0.029(4) 0.031(4) 0.001(3) 0.001(3) -0.002(3)
C16 0.046(5) 0.032(5) 0.032(4) 0.008(4) 0.002(4) -0.016(4)
C17 0.056(6) 0.018(4) 0.050(5) -0.003(4) -0.007(4) -0.001(4)
C18 0.036(5) 0.038(5) 0.038(4) -0.012(4) -0.009(3) 0.010(4)
C19 0.031(4) 0.034(5) 0.027(4) -0.009(4) -0.001(3) 0.004(4)
C20 0.028(4) 0.028(4) 0.021(3) 0.000(3) 0.001(3) -0.002(3)
C21 0.034(4) 0.045(5) 0.025(4) -0.006(4) 0.009(3) -0.004(4)
C22 0.029(4) 0.069(7) 0.039(5) -0.024(5) 0.012(4) -0.007(4)
C23 0.033(5) 0.090(9) 0.023(4) -0.020(5) 0.012(3) -0.018(5)
C24 0.040(5) 0.080(8) 0.023(4) 0.000(5) 0.004(4) -0.016(5)
C25 0.031(4) 0.048(5) 0.022(3) 0.002(4) 0.002(3) -0.009(4)
C26 0.083(13) 0.072(13) 0.071(11) 0.000 -0.031(10) 0.000
P1 0.0231(9) 0.0217(10) 0.0201(8) -0.0009(7) 0.0018(7) -0.0009(8)
P2 0.0225(9) 0.0228(10) 0.0166(8) -0.0002(7) 0.0018(7) 0.0000(7)
S1 0.0288(10) 0.0341(12) 0.0274(9) 0.0045(8) 0.0058(7) -0.0059(8)
S2 0.0245(9) 0.0294(10) 0.0194(8) 0.0001(8) 0.0002(7) 0.0038(8)
Cl1 0.0823(18) 0.0306(12) 0.0411(12) -0.0099(10) 0.0003(12) 0.0144(12)
Cl2 0.099(3) 0.171(5) 0.080(2) -0.011(3) 0.017(2) 0.045(3)
Bi1 0.03205(15) 0.02144(14) 0.01906(13) 0.00159(12) 0.00049(9) -0.00065(13)

_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 P2 1.703(8) . ?
C1 P1 1.720(7) . ?
C1 Bi1 2.160(7) . ?
C2 C7 1.392(11) . ?
C2 C3 1.394(11) . ?
C2 P1 1.819(8) . ?
C3 C4 1.371(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(15) . ?
C5 H5 0.9300 . ?
C6 C7 1.375(13) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.377(11) . ?
C8 C13 1.400(10) . ?
C8 P1 1.806(7) . ?
C9 C10 1.399(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.383(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.367(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(10) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.384(11) . ?
C14 C15 1.386(10) . ?
C14 P2 1.813(8) . ?
C15 C16 1.391(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.392(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.387(12) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.387(11) . ?
C20 C21 1.391(12) . ?
C20 P2 1.810(7) . ?
C21 C22 1.389(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.382(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.368(15) . ?
C23 H23 0.9300 . ?
C24 C25 1.405(11) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 Cl2 1.655(10) . ?
C26 Cl2 1.655(10) 2_656 ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
P1 S1 2.025(3) . ?
P1 Bi1 3.122(2) . ?
P2 S2 2.028(3) . ?
P2 Bi1 3.170(2) . ?
S1 Bi1 2.803(2) . ?
S2 Bi1 2.916(2) . ?
Cl1 Bi1 2.592(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
P2 C1 P1 143.0(4) . . ?
P2 C1 Bi1 109.7(4) . . ?
P1 C1 Bi1 106.6(4) . . ?
C7 C2 C3 119.9(8) . . ?
C7 C2 P1 120.8(6) . . ?
C3 C2 P1 119.1(6) . . ?
C4 C3 C2 120.3(9) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.9(10) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 119.9(10) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 121.6(10) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C2 118.4(9) . . ?
C6 C7 H7 120.8 . . ?
C2 C7 H7 120.8 . . ?
C9 C8 C13 119.5(7) . . ?
C9 C8 P1 119.3(6) . . ?
C13 C8 P1 121.0(6) . . ?
C8 C9 C10 120.0(7) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.1(8) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.1(7) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.5(8) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 119.8(8) . . ?
C12 C13 H13 120.1 . . ?
C8 C13 H13 120.1 . . ?
C19 C14 C15 119.9(8) . . ?
C19 C14 P2 120.1(6) . . ?
C15 C14 P2 119.7(6) . . ?
C14 C15 C16 120.0(8) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.4(8) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.2(8) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 120.6(8) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C14 C19 C18 119.8(8) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C25 C20 C21 119.9(7) . . ?
C25 C20 P2 120.4(6) . . ?
C21 C20 P2 118.9(6) . . ?
C22 C21 C20 119.2(9) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C23 C22 C21 121.1(10) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 119.8(8) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.2(9) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 119.9(9) . . ?
C20 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
Cl2 C26 Cl2 119.3(12) . 2_656 ?
Cl2 C26 H26A 107.5 . . ?
Cl2 C26 H26A 107.5 2_656 . ?
Cl2 C26 H26B 107.5 . . ?
Cl2 C26 H26B 107.5 2_656 . ?
H26A C26 H26B 107.0 . . ?
C1 P1 C8 114.5(3) . . ?
C1 P1 C2 112.9(3) . . ?
C8 P1 C2 104.6(3) . . ?
C1 P1 S1 102.6(3) . . ?
C8 P1 S1 111.4(3) . . ?
C2 P1 S1 111.0(3) . . ?
C1 P1 Bi1 41.5(2) . . ?
C8 P1 Bi1 121.8(3) . . ?
C2 P1 Bi1 132.8(2) . . ?
S1 P1 Bi1 61.71(8) . . ?
C1 P2 C20 114.2(3) . . ?
C1 P2 C14 113.2(4) . . ?
C20 P2 C14 106.4(4) . . ?
C1 P2 S2 103.5(3) . . ?
C20 P2 S2 110.3(3) . . ?
C14 P2 S2 109.1(2) . . ?
C1 P2 Bi1 39.9(2) . . ?
C20 P2 Bi1 123.6(3) . . ?
C14 P2 Bi1 129.1(3) . . ?
S2 P2 Bi1 63.87(7) . . ?
P1 S1 Bi1 78.79(8) . . ?
P2 S2 Bi1 77.48(8) . . ?
C1 Bi1 Cl1 96.8(2) . . ?
C1 Bi1 S1 71.0(2) . . ?
Cl1 Bi1 S1 98.06(8) . . ?
C1 Bi1 S2 68.9(2) . . ?
Cl1 Bi1 S2 90.87(8) . . ?
S1 Bi1 S2 139.67(6) . . ?
C1 Bi1 P1 31.9(2) . . ?
Cl1 Bi1 P1 95.21(7) . . ?
S1 Bi1 P1 39.51(5) . . ?
S2 Bi1 P1 100.74(5) . . ?
C1 Bi1 P2 30.4(2) . . ?
Cl1 Bi1 P2 92.91(7) . . ?
S1 Bi1 P2 101.38(5) . . ?
S2 Bi1 P2 38.65(5) . . ?
P1 Bi1 P2 62.11(5) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.650
_refine_diff_density_min         -1.637
_refine_diff_density_rms         0.194