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


data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Risto, Maarit'
'Chivers, Tristram'
'Konu, Jari'

_publ_contact_author_name        'Chivers, Tristram'
_publ_contact_author_email       CHIVERS@UCALGARY.CA

_publ_section_title              
;
Homoleptic, Heteroleptic and Mixed-Valent Thallium and Indium
Complexes of Multidentate Chalcogen-Centered PCP-Bridged Ligands
;

_journal_name_full               'Dalton Transactions'

#===END

_publ_contact_author             'Professor Tristram Chivers'

data_compound_{[Tl][Tl{(Se)C(PPh2Se)2}2]}_8
_database_code_depnum_ccdc_archive 'CCDC 821785'
#TrackingRef '- CrystalData.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H40 P4 Se6 Tl, Tl'
_chemical_formula_sum            'C50 H40 P4 Se6 Tl2'
_chemical_formula_weight         1647.20

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   27.544(6)
_cell_length_b                   12.641(3)
_cell_length_c                   16.371(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.85(3)
_cell_angle_gamma                90.00
_cell_volume                     4992.2(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8291
_cell_measurement_theta_min      2.04
_cell_measurement_theta_max      25.03

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3064
_exptl_absorpt_coefficient_mu    10.985
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.1624
_exptl_absorpt_correction_T_max  0.6677
_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            8291
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         25.03
_reflns_number_total             4374
_reflns_number_gt                3688
_reflns_threshold_expression     >2\s(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^ > 2\s(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^)+(0.1006P)^2^+62.4178P] 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         4374
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1672
_refine_ls_wR_factor_gt          0.1357
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.130
_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
Tl1 Tl 1.0000 0.0000 0.5000 0.0274(2) Uani 1 2 d S . .
Tl2 Tl 1.0000 0.04194(5) 0.2500 0.0302(2) Uani 1 2 d S . .
Se1 Se 0.91444(4) 0.08906(9) 0.55657(7) 0.0263(3) Uani 1 1 d . . .
Se2 Se 0.89786(4) -0.02308(9) 0.30865(7) 0.0257(3) Uani 1 1 d . . .
Se3 Se 1.00268(4) 0.18970(9) 0.43007(7) 0.0225(3) Uani 1 1 d . . .
P1 P 0.91971(11) 0.2381(2) 0.49561(17) 0.0194(6) Uani 1 1 d . . .
P2 P 0.88120(11) 0.1456(2) 0.30155(17) 0.0204(6) Uani 1 1 d . . .
C1 C 0.9285(4) 0.2268(10) 0.3960(7) 0.025(2) Uani 1 1 d . . .
C100 C 0.8599(4) 0.3220(9) 0.4699(7) 0.024(2) Uani 1 1 d . . .
C101 C 0.8502(5) 0.4095(10) 0.4143(7) 0.030(3) Uani 1 1 d . . .
H101 H 0.8724 0.4214 0.3853 0.036 Uiso 1 1 calc R . .
C102 C 0.8084(5) 0.4806(11) 0.4000(9) 0.044(3) Uani 1 1 d . . .
H102 H 0.8027 0.5424 0.3634 0.053 Uiso 1 1 calc R . .
C103 C 0.7746(6) 0.4594(12) 0.4407(10) 0.049(4) Uani 1 1 d . . .
H103 H 0.7459 0.5070 0.4320 0.058 Uiso 1 1 calc R . .
C104 C 0.7834(5) 0.3715(13) 0.4920(9) 0.046(3) Uani 1 1 d . . .
H104 H 0.7597 0.3566 0.5176 0.055 Uiso 1 1 calc R . .
C105 C 0.8262(4) 0.3016(10) 0.5085(8) 0.031(3) Uani 1 1 d . . .
H105 H 0.8322 0.2405 0.5460 0.037 Uiso 1 1 calc R . .
C106 C 0.9781(4) 0.3120(8) 0.5828(7) 0.022(2) Uani 1 1 d . . .
C107 C 0.9834(6) 0.4199(11) 0.5746(9) 0.043(3) Uani 1 1 d . . .
H107 H 0.9568 0.4555 0.5202 0.052 Uiso 1 1 calc R . .
C108 C 1.0265(7) 0.4774(12) 0.6436(10) 0.053(4) Uani 1 1 d . . .
H108 H 1.0281 0.5520 0.6379 0.064 Uiso 1 1 calc R . .
C109 C 1.0669(5) 0.4259(11) 0.7207(9) 0.040(3) Uani 1 1 d . . .
H109 H 1.0978 0.4642 0.7664 0.048 Uiso 1 1 calc R . .
C110 C 1.0628(5) 0.3227(12) 0.7309(8) 0.036(3) Uani 1 1 d . . .
H110 H 1.0902 0.2886 0.7855 0.043 Uiso 1 1 calc R . .
C111 C 1.0188(5) 0.2628(10) 0.6629(8) 0.031(3) Uani 1 1 d . . .
H111 H 1.0169 0.1889 0.6716 0.037 Uiso 1 1 calc R . .
C200 C 0.8797(4) 0.1986(9) 0.1966(7) 0.024(2) Uani 1 1 d . . .
C202 C 0.8890(6) 0.3416(12) 0.1096(8) 0.045(3) Uani 1 1 d . . .
H202 H 0.8985 0.4131 0.1066 0.054 Uiso 1 1 calc R . .
C201 C 0.8941(5) 0.3020(10) 0.1918(8) 0.034(3) Uani 1 1 d . . .
H201 H 0.9077 0.3460 0.2454 0.040 Uiso 1 1 calc R . .
C203 C 0.8702(5) 0.2786(13) 0.0323(8) 0.045(4) Uani 1 1 d . . .
H203 H 0.8668 0.3062 -0.0242 0.054 Uiso 1 1 calc R . .
C204 C 0.8563(5) 0.1751(12) 0.0371(8) 0.039(3) Uani 1 1 d . . .
H204 H 0.8435 0.1318 -0.0168 0.047 Uiso 1 1 calc R . .
C205 C 0.8605(4) 0.1320(10) 0.1188(7) 0.028(2) Uani 1 1 d . . .
H205 H 0.8506 0.0605 0.1214 0.033 Uiso 1 1 calc R . .
C206 C 0.8108(4) 0.1667(10) 0.2829(7) 0.027(2) Uani 1 1 d . . .
C207 C 0.7810(5) 0.2547(10) 0.2369(8) 0.033(3) Uani 1 1 d . . .
H207 H 0.7957 0.3030 0.2099 0.040 Uiso 1 1 calc R . .
C208 C 0.7281(5) 0.2734(13) 0.2296(9) 0.044(3) Uani 1 1 d . . .
H208 H 0.7077 0.3348 0.1985 0.053 Uiso 1 1 calc R . .
C209 C 0.7073(5) 0.2045(16) 0.2665(11) 0.059(5) Uani 1 1 d . . .
H209 H 0.6721 0.2170 0.2623 0.071 Uiso 1 1 calc R . .
C210 C 0.7368(6) 0.1159(14) 0.3104(10) 0.051(4) Uani 1 1 d . . .
H210 H 0.7205 0.0674 0.3344 0.061 Uiso 1 1 calc R . .
C211 C 0.7895(5) 0.0922(11) 0.3221(8) 0.035(3) Uani 1 1 d . . .
H211 H 0.8094 0.0306 0.3540 0.042 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
Tl1 0.0340(4) 0.0208(4) 0.0258(3) 0.0032(2) 0.0134(3) 0.0043(2)
Tl2 0.0333(4) 0.0315(4) 0.0255(3) 0.000 0.0141(3) 0.000
Se1 0.0334(6) 0.0210(6) 0.0251(5) 0.0051(4) 0.0146(5) -0.0006(5)
Se2 0.0298(6) 0.0177(6) 0.0263(6) -0.0015(4) 0.0110(5) -0.0015(4)
Se3 0.0232(5) 0.0222(6) 0.0240(5) -0.0016(4) 0.0128(4) -0.0020(4)
P1 0.0261(13) 0.0148(14) 0.0189(12) -0.0002(10) 0.0121(11) -0.0009(11)
P2 0.0241(13) 0.0169(14) 0.0199(12) -0.0006(11) 0.0105(11) -0.0001(11)
C1 0.031(6) 0.031(6) 0.015(5) 0.000(5) 0.012(4) -0.007(5)
C100 0.031(6) 0.022(6) 0.018(5) -0.006(4) 0.010(4) -0.002(5)
C101 0.037(6) 0.033(7) 0.024(5) 0.001(5) 0.017(5) 0.008(5)
C102 0.041(7) 0.032(7) 0.036(7) -0.001(6) 0.000(6) 0.015(6)
C103 0.040(7) 0.047(9) 0.056(9) -0.012(7) 0.021(7) 0.015(7)
C104 0.037(7) 0.060(10) 0.045(7) -0.010(7) 0.025(6) -0.002(7)
C105 0.028(6) 0.039(7) 0.035(6) -0.003(5) 0.022(5) 0.004(5)
C106 0.032(6) 0.011(5) 0.018(5) -0.001(4) 0.010(4) 0.003(4)
C107 0.044(7) 0.030(7) 0.038(7) -0.005(6) 0.005(6) -0.008(6)
C108 0.067(10) 0.024(7) 0.053(9) -0.011(6) 0.016(8) -0.004(7)
C109 0.038(7) 0.032(7) 0.036(7) -0.006(6) 0.007(6) -0.004(6)
C110 0.024(6) 0.062(9) 0.020(5) 0.003(6) 0.010(5) 0.004(6)
C111 0.034(6) 0.025(6) 0.033(6) -0.003(5) 0.016(5) -0.002(5)
C200 0.024(5) 0.033(7) 0.018(5) 0.005(5) 0.012(4) 0.004(5)
C202 0.066(9) 0.049(9) 0.032(6) 0.007(6) 0.033(7) -0.001(7)
C201 0.053(7) 0.031(7) 0.023(5) 0.004(5) 0.022(5) -0.001(6)
C203 0.054(8) 0.063(10) 0.028(6) 0.014(7) 0.028(6) 0.023(7)
C204 0.038(7) 0.054(9) 0.020(5) -0.009(6) 0.010(5) 0.007(6)
C205 0.033(6) 0.027(6) 0.027(5) -0.006(5) 0.017(5) 0.000(5)
C206 0.025(5) 0.033(7) 0.022(5) -0.014(5) 0.012(4) -0.011(5)
C207 0.044(7) 0.031(7) 0.025(6) 0.002(5) 0.016(5) 0.001(6)
C208 0.028(6) 0.060(10) 0.033(6) -0.006(6) 0.007(5) 0.014(6)
C209 0.022(7) 0.099(15) 0.056(9) -0.025(9) 0.018(7) -0.001(8)
C210 0.039(7) 0.075(12) 0.045(8) -0.024(8) 0.026(6) -0.020(8)
C211 0.037(6) 0.037(8) 0.035(6) -0.007(6) 0.020(5) -0.010(6)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
Tl1 Se3 2.6735(12) 5_756 ?
Tl1 Se3 2.6735(12) . ?
Tl1 Se2 3.0508(17) . ?
Tl1 Se2 3.0508(18) 5_756 ?
Tl1 Se1 3.1281(12) . ?
Tl1 Se1 3.1281(12) 5_756 ?
Se1 P1 2.169(3) . ?
Se2 P2 2.172(3) . ?
Se3 C1 1.899(11) . ?
P1 C1 1.766(10) . ?
P1 C106 1.812(10) . ?
P1 C100 1.830(11) . ?
P2 C1 1.789(11) . ?
P2 C206 1.830(11) . ?
P2 C200 1.827(10) . ?
C100 C105 1.375(15) . ?
C100 C101 1.373(16) . ?
C101 C102 1.388(17) . ?
C101 H101 0.9500 . ?
C102 C103 1.41(2) . ?
C102 H102 0.9500 . ?
C103 C104 1.34(2) . ?
C103 H103 0.9500 . ?
C104 C105 1.394(18) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 C107 1.386(17) . ?
C106 C111 1.395(16) . ?
C107 C108 1.384(19) . ?
C107 H107 0.9500 . ?
C108 C109 1.38(2) . ?
C108 H108 0.9500 . ?
C109 C110 1.326(19) . ?
C109 H109 0.9500 . ?
C110 C111 1.406(17) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C200 C201 1.379(17) . ?
C200 C205 1.400(15) . ?
C202 C203 1.367(19) . ?
C202 C201 1.378(16) . ?
C202 H202 0.9500 . ?
C201 H201 0.9500 . ?
C203 C204 1.38(2) . ?
C203 H203 0.9500 . ?
C204 C205 1.397(17) . ?
C204 H204 0.9500 . ?
C205 H205 0.9500 . ?
C206 C207 1.371(17) . ?
C206 C211 1.418(16) . ?
C207 C208 1.423(17) . ?
C207 H207 0.9500 . ?
C208 C209 1.34(2) . ?
C208 H208 0.9500 . ?
C209 C210 1.36(2) . ?
C209 H209 0.9500 . ?
C210 C211 1.402(18) . ?
C210 H210 0.9500 . ?
C211 H211 0.9500 . ?

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
Se3 Tl1 Se3 180.0 5_756 . ?
Se3 Tl1 Se2 98.72(3) 5_756 . ?
Se3 Tl1 Se2 81.28(3) . . ?
Se3 Tl1 Se2 81.28(3) 5_756 5_756 ?
Se3 Tl1 Se2 98.72(3) . 5_756 ?
Se2 Tl1 Se2 180.00(4) . 5_756 ?
Se3 Tl1 Se1 90.89(3) 5_756 . ?
Se3 Tl1 Se1 89.11(3) . . ?
Se2 Tl1 Se1 83.41(3) . . ?
Se2 Tl1 Se1 96.59(3) 5_756 . ?
Se3 Tl1 Se1 89.11(3) 5_756 5_756 ?
Se3 Tl1 Se1 90.89(3) . 5_756 ?
Se2 Tl1 Se1 96.59(3) . 5_756 ?
Se2 Tl1 Se1 83.41(3) 5_756 5_756 ?
Se1 Tl1 Se1 180.0 . 5_756 ?
P1 Se1 Tl1 87.08(8) . . ?
P2 Se2 Tl1 91.57(8) . . ?
C1 Se3 Tl1 95.7(3) . . ?
C1 P1 C106 107.7(5) . . ?
C1 P1 C100 110.1(5) . . ?
C106 P1 C100 104.0(5) . . ?
C1 P1 Se1 115.1(4) . . ?
C106 P1 Se1 108.4(3) . . ?
C100 P1 Se1 110.9(4) . . ?
C1 P2 C206 109.4(5) . . ?
C1 P2 C200 106.2(5) . . ?
C206 P2 C200 104.4(5) . . ?
C1 P2 Se2 118.0(4) . . ?
C206 P2 Se2 109.4(4) . . ?
C200 P2 Se2 108.6(4) . . ?
P1 C1 P2 118.5(6) . . ?
P1 C1 Se3 110.9(5) . . ?
P2 C1 Se3 110.1(6) . . ?
C105 C100 C101 119.8(11) . . ?
C105 C100 P1 121.1(9) . . ?
C101 C100 P1 119.0(8) . . ?
C100 C101 C102 120.9(12) . . ?
C100 C101 H101 119.5 . . ?
C102 C101 H101 119.5 . . ?
C101 C102 C103 118.7(13) . . ?
C101 C102 H102 120.6 . . ?
C103 C102 H102 120.6 . . ?
C104 C103 C102 119.6(12) . . ?
C104 C103 H103 120.2 . . ?
C102 C103 H103 120.2 . . ?
C103 C104 C105 121.7(12) . . ?
C103 C104 H104 119.1 . . ?
C105 C104 H104 119.1 . . ?
C100 C105 C104 119.1(12) . . ?
C100 C105 H105 120.4 . . ?
C104 C105 H105 120.4 . . ?
C107 C106 C111 117.1(10) . . ?
C107 C106 P1 121.7(9) . . ?
C111 C106 P1 121.1(8) . . ?
C108 C107 C106 121.8(13) . . ?
C108 C107 H107 119.1 . . ?
C106 C107 H107 119.1 . . ?
C107 C108 C109 119.6(13) . . ?
C107 C108 H108 120.2 . . ?
C109 C108 H108 120.2 . . ?
C110 C109 C108 119.9(12) . . ?
C110 C109 H109 120.0 . . ?
C108 C109 H109 120.0 . . ?
C109 C110 C111 121.6(11) . . ?
C109 C110 H110 119.2 . . ?
C111 C110 H110 119.2 . . ?
C110 C111 C106 119.9(11) . . ?
C110 C111 H111 120.1 . . ?
C106 C111 H111 120.1 . . ?
C201 C200 C205 120.8(10) . . ?
C201 C200 P2 121.6(8) . . ?
C205 C200 P2 117.5(9) . . ?
C203 C202 C201 120.5(14) . . ?
C203 C202 H202 119.8 . . ?
C201 C202 H202 119.8 . . ?
C200 C201 C202 120.2(12) . . ?
C200 C201 H201 119.9 . . ?
C202 C201 H201 119.9 . . ?
C202 C203 C204 119.5(12) . . ?
C202 C203 H203 120.3 . . ?
C204 C203 H203 120.3 . . ?
C203 C204 C205 121.9(11) . . ?
C203 C204 H204 119.0 . . ?
C205 C204 H204 119.0 . . ?
C204 C205 C200 117.1(11) . . ?
C204 C205 H205 121.4 . . ?
C200 C205 H205 121.4 . . ?
C207 C206 C211 121.2(11) . . ?
C207 C206 P2 121.0(9) . . ?
C211 C206 P2 117.7(9) . . ?
C206 C207 C208 119.9(12) . . ?
C206 C207 H207 120.1 . . ?
C208 C207 H207 120.1 . . ?
C209 C208 C207 119.9(14) . . ?
C209 C208 H208 120.0 . . ?
C207 C208 H208 120.0 . . ?
C208 C209 C210 119.7(13) . . ?
C208 C209 H209 120.2 . . ?
C210 C209 H209 120.2 . . ?
C209 C210 C211 124.2(14) . . ?
C209 C210 H210 117.9 . . ?
C211 C210 H210 117.9 . . ?
C210 C211 C206 115.1(13) . . ?
C210 C211 H211 122.5 . . ?
C206 C211 H211 122.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se3 Tl1 Se1 P1 -179.28(7) 5_756 . . . ?
Se3 Tl1 Se1 P1 0.72(7) . . . . ?
Se2 Tl1 Se1 P1 -80.61(8) . . . . ?
Se2 Tl1 Se1 P1 99.39(8) 5_756 . . . ?
Se1 Tl1 Se1 P1 -91(100) 5_756 . . . ?
Se3 Tl1 Se2 P2 149.39(8) 5_756 . . . ?
Se3 Tl1 Se2 P2 -30.61(8) . . . . ?
Se2 Tl1 Se2 P2 -166(100) 5_756 . . . ?
Se1 Tl1 Se2 P2 59.49(8) . . . . ?
Se1 Tl1 Se2 P2 -120.51(8) 5_756 . . . ?
Se3 Tl1 Se3 C1 140(100) 5_756 . . . ?
Se2 Tl1 Se3 C1 53.1(3) . . . . ?
Se2 Tl1 Se3 C1 -126.9(3) 5_756 . . . ?
Se1 Tl1 Se3 C1 -30.4(3) . . . . ?
Se1 Tl1 Se3 C1 149.6(3) 5_756 . . . ?
Tl1 Se1 P1 C1 35.2(4) . . . . ?
Tl1 Se1 P1 C106 -85.5(4) . . . . ?
Tl1 Se1 P1 C100 161.0(3) . . . . ?
Tl1 Se2 P2 C1 1.9(4) . . . . ?
Tl1 Se2 P2 C206 -123.9(4) . . . . ?
Tl1 Se2 P2 C200 122.8(4) . . . . ?
C106 P1 C1 P2 173.4(6) . . . . ?
C100 P1 C1 P2 -73.8(8) . . . . ?
Se1 P1 C1 P2 52.4(8) . . . . ?
C106 P1 C1 Se3 44.7(7) . . . . ?
C100 P1 C1 Se3 157.4(6) . . . . ?
Se1 P1 C1 Se3 -76.4(6) . . . . ?
C206 P2 C1 P1 41.4(9) . . . . ?
C200 P2 C1 P1 153.5(7) . . . . ?
Se2 P2 C1 P1 -84.4(7) . . . . ?
C206 P2 C1 Se3 170.5(5) . . . . ?
C200 P2 C1 Se3 -77.4(6) . . . . ?
Se2 P2 C1 Se3 44.7(6) . . . . ?
Tl1 Se3 C1 P1 64.3(6) . . . . ?
Tl1 Se3 C1 P2 -68.8(5) . . . . ?
C1 P1 C100 C105 144.6(9) . . . . ?
C106 P1 C100 C105 -100.3(10) . . . . ?
Se1 P1 C100 C105 16.0(10) . . . . ?
C1 P1 C100 C101 -38.4(10) . . . . ?
C106 P1 C100 C101 76.7(9) . . . . ?
Se1 P1 C100 C101 -166.9(8) . . . . ?
C105 C100 C101 C102 3.1(17) . . . . ?
P1 C100 C101 C102 -174.0(9) . . . . ?
C100 C101 C102 C103 -2.4(18) . . . . ?
C101 C102 C103 C104 0(2) . . . . ?
C102 C103 C104 C105 2(2) . . . . ?
C101 C100 C105 C104 -1.2(17) . . . . ?
P1 C100 C105 C104 175.8(9) . . . . ?
C103 C104 C105 C100 -1.3(19) . . . . ?
C1 P1 C106 C107 72.9(12) . . . . ?
C100 P1 C106 C107 -43.9(11) . . . . ?
Se1 P1 C106 C107 -161.9(10) . . . . ?
C1 P1 C106 C111 -109.3(10) . . . . ?
C100 P1 C106 C111 133.9(9) . . . . ?
Se1 P1 C106 C111 15.9(10) . . . . ?
C111 C106 C107 C108 -1(2) . . . . ?
P1 C106 C107 C108 176.4(11) . . . . ?
C106 C107 C108 C109 3(2) . . . . ?
C107 C108 C109 C110 -4(2) . . . . ?
C108 C109 C110 C111 2(2) . . . . ?
C109 C110 C111 C106 -0.5(18) . . . . ?
C107 C106 C111 C110 -0.1(17) . . . . ?
P1 C106 C111 C110 -178.0(8) . . . . ?
C1 P2 C200 C201 -23.3(11) . . . . ?
C206 P2 C200 C201 92.3(10) . . . . ?
Se2 P2 C200 C201 -151.2(9) . . . . ?
C1 P2 C200 C205 160.1(8) . . . . ?
C206 P2 C200 C205 -84.4(9) . . . . ?
Se2 P2 C200 C205 32.2(9) . . . . ?
C205 C200 C201 C202 0.9(18) . . . . ?
P2 C200 C201 C202 -175.6(10) . . . . ?
C203 C202 C201 C200 -1(2) . . . . ?
C201 C202 C203 C204 0(2) . . . . ?
C202 C203 C204 C205 0.4(19) . . . . ?
C203 C204 C205 C200 -0.3(17) . . . . ?
C201 C200 C205 C204 -0.4(16) . . . . ?
P2 C200 C205 C204 176.3(8) . . . . ?
C1 P2 C206 C207 78.0(10) . . . . ?
C200 P2 C206 C207 -35.3(10) . . . . ?
Se2 P2 C206 C207 -151.3(8) . . . . ?
C1 P2 C206 C211 -98.5(9) . . . . ?
C200 P2 C206 C211 148.2(9) . . . . ?
Se2 P2 C206 C211 32.1(9) . . . . ?
C211 C206 C207 C208 1.3(17) . . . . ?
P2 C206 C207 C208 -175.1(9) . . . . ?
C206 C207 C208 C209 -0.9(19) . . . . ?
C207 C208 C209 C210 -1(2) . . . . ?
C208 C209 C210 C211 2(2) . . . . ?
C209 C210 C211 C206 -1.3(19) . . . . ?
C207 C206 C211 C210 -0.2(16) . . . . ?
P2 C206 C211 C210 176.3(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.579
_refine_diff_density_min         -2.418
_refine_diff_density_rms         0.431

data_compound_Tl2[(SPh2P)2CSeSeC(PPh2S)2]_9b
_database_code_depnum_ccdc_archive 'CCDC 821786'
#TrackingRef '- CrystalData.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C50 H40 P4 S4 Se2 Tl2), 7(C H2 Cl2)'
_chemical_formula_sum            'C107 H94 Cl14 P8 S8 Se4 Tl4'
_chemical_formula_weight         3513.68

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 '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'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   15.101(3)
_cell_length_b                   18.743(4)
_cell_length_c                   22.487(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.79(3)
_cell_angle_gamma                90.00
_cell_volume                     6124(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    20524
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      25.03

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3364
_exptl_absorpt_coefficient_mu    7.026
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.3994
_exptl_absorpt_correction_T_max  0.5401
_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            20524
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         25.03
_reflns_number_total             10721
_reflns_number_gt                8053
_reflns_threshold_expression     >2\s(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^ > 2\s(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^+121.8739P] 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         10721
_refine_ls_number_parameters     658
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.1280
_refine_ls_wR_factor_gt          0.1147
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tl1 Tl 0.15527(3) 0.21219(3) 0.08959(2) 0.03695(13) Uani 1 1 d . . .
Tl2 Tl 0.20035(3) 0.46103(2) 0.09629(2) 0.03445(13) Uani 1 1 d . . .
Se1 Se 0.30982(7) 0.36422(6) 0.21115(5) 0.0257(2) Uani 1 1 d . . .
Se2 Se 0.16682(7) 0.29633(6) 0.21544(5) 0.0271(2) Uani 1 1 d . . .
S1 S 0.3321(2) 0.13975(16) 0.17340(13) 0.0342(7) Uani 1 1 d . . .
S3 S 0.1092(2) 0.52280(16) 0.19151(14) 0.0351(7) Uani 1 1 d . . .
S2 S 0.2707(2) 0.31195(16) 0.03786(13) 0.0311(7) Uani 1 1 d . . .
S4 S 0.0431(2) 0.36311(16) 0.05156(13) 0.0328(7) Uani 1 1 d . . .
P1 P 0.4112(2) 0.22015(15) 0.21525(12) 0.0241(6) Uani 1 1 d . . .
P2 P 0.38918(19) 0.32295(15) 0.10429(12) 0.0234(6) Uani 1 1 d . . .
P3 P 0.07738(19) 0.44000(15) 0.23720(13) 0.0257(6) Uani 1 1 d . . .
P4 P -0.0100(2) 0.34931(15) 0.12325(13) 0.0252(6) Uani 1 1 d . . .
C1 C 0.3875(7) 0.3045(6) 0.1805(5) 0.0245(17) Uani 1 1 d . . .
C2 C 0.0649(7) 0.3588(6) 0.1982(5) 0.0245(17) Uani 1 1 d . . .
C100 C 0.5336(8) 0.1977(6) 0.2274(5) 0.028(3) Uani 1 1 d . . .
C101 C 0.5981(8) 0.2514(7) 0.2315(5) 0.037(3) Uani 1 1 d . . .
H101 H 0.5796 0.2999 0.2248 0.044 Uiso 1 1 calc R . .
C102 C 0.6926(9) 0.2322(8) 0.2461(6) 0.049(4) Uani 1 1 d . . .
H102 H 0.7386 0.2673 0.2476 0.058 Uiso 1 1 calc R . .
C103 C 0.7166(11) 0.1606(9) 0.2580(7) 0.064(5) Uani 1 1 d . . .
H103 H 0.7798 0.1475 0.2683 0.076 Uiso 1 1 calc R . .
C104 C 0.6535(10) 0.1100(7) 0.2554(6) 0.050(4) Uani 1 1 d . . .
H104 H 0.6724 0.0620 0.2645 0.060 Uiso 1 1 calc R . .
C105 C 0.5611(9) 0.1265(7) 0.2397(5) 0.038(3) Uani 1 1 d . . .
H105 H 0.5165 0.0901 0.2372 0.046 Uiso 1 1 calc R . .
C106 C 0.4014(7) 0.2294(5) 0.2940(5) 0.023(2) Uani 1 1 d . . .
C107 C 0.4637(8) 0.2721(6) 0.3358(6) 0.036(3) Uani 1 1 d . . .
H107 H 0.5096 0.2978 0.3229 0.044 Uiso 1 1 calc R . .
C108 C 0.4588(8) 0.2773(7) 0.3963(5) 0.039(3) Uani 1 1 d . . .
H108 H 0.5019 0.3064 0.4248 0.047 Uiso 1 1 calc R . .
C109 C 0.3933(9) 0.2415(6) 0.4156(5) 0.036(3) Uani 1 1 d . . .
H109 H 0.3892 0.2463 0.4568 0.044 Uiso 1 1 calc R . .
C110 C 0.3331(8) 0.1983(6) 0.3742(5) 0.033(3) Uani 1 1 d . . .
H110 H 0.2885 0.1719 0.3878 0.040 Uiso 1 1 calc R . .
C111 C 0.3354(8) 0.1921(6) 0.3136(5) 0.032(3) Uani 1 1 d . . .
H111 H 0.2923 0.1626 0.2856 0.039 Uiso 1 1 calc R . .
C200 C 0.4286(8) 0.4148(6) 0.1033(5) 0.029(3) Uani 1 1 d . . .
C201 C 0.4026(8) 0.4548(7) 0.0499(5) 0.034(3) Uani 1 1 d . . .
H201 H 0.3624 0.4345 0.0138 0.041 Uiso 1 1 calc R . .
C202 C 0.4341(8) 0.5239(7) 0.0478(6) 0.044(3) Uani 1 1 d . . .
H202 H 0.4161 0.5512 0.0108 0.053 Uiso 1 1 calc R . .
C203 C 0.4919(8) 0.5520(6) 0.1005(6) 0.041(3) Uani 1 1 d . . .
H203 H 0.5135 0.5995 0.0996 0.049 Uiso 1 1 calc R . .
C204 C 0.5196(8) 0.5137(7) 0.1546(6) 0.039(3) Uani 1 1 d . . .
H204 H 0.5614 0.5335 0.1903 0.047 Uiso 1 1 calc R . .
C205 C 0.4847(8) 0.4450(6) 0.1557(6) 0.036(3) Uani 1 1 d . . .
H205 H 0.4999 0.4187 0.1932 0.043 Uiso 1 1 calc R . .
C206 C 0.4786(7) 0.2691(6) 0.0854(4) 0.021(2) Uani 1 1 d . . .
C207 C 0.5626(8) 0.2993(7) 0.0831(5) 0.035(3) Uani 1 1 d . . .
H207 H 0.5724 0.3490 0.0905 0.042 Uiso 1 1 calc R . .
C208 C 0.6296(9) 0.2596(8) 0.0705(6) 0.048(4) Uani 1 1 d . . .
H208 H 0.6866 0.2808 0.0701 0.058 Uiso 1 1 calc R . .
C209 C 0.6145(9) 0.1871(8) 0.0582(6) 0.045(3) Uani 1 1 d . . .
H209 H 0.6613 0.1588 0.0490 0.054 Uiso 1 1 calc R . .
C210 C 0.5325(9) 0.1562(7) 0.0592(5) 0.039(3) Uani 1 1 d . . .
H210 H 0.5226 0.1066 0.0511 0.047 Uiso 1 1 calc R . .
C211 C 0.4643(8) 0.1978(6) 0.0720(5) 0.031(3) Uani 1 1 d . . .
H211 H 0.4068 0.1769 0.0716 0.037 Uiso 1 1 calc R . .
C300 C -0.0260(8) 0.4591(6) 0.2607(5) 0.028(2) Uani 1 1 d . . .
C301 C -0.0673(9) 0.4072(7) 0.2884(6) 0.044(3) Uani 1 1 d . . .
H301 H -0.0437 0.3599 0.2922 0.052 Uiso 1 1 calc R . .
C302 C -0.1421(9) 0.4231(8) 0.3103(6) 0.050(4) Uani 1 1 d . . .
H302 H -0.1701 0.3867 0.3284 0.060 Uiso 1 1 calc R . .
C303 C -0.1759(9) 0.4914(9) 0.3061(7) 0.055(4) Uani 1 1 d . . .
H303 H -0.2261 0.5028 0.3223 0.066 Uiso 1 1 calc R . .
C304 C -0.1365(9) 0.5430(8) 0.2784(6) 0.052(4) Uani 1 1 d . . .
H304 H -0.1606 0.5901 0.2749 0.062 Uiso 1 1 calc R . .
C305 C -0.0622(8) 0.5278(6) 0.2554(6) 0.037(3) Uani 1 1 d . . .
H305 H -0.0361 0.5642 0.2360 0.044 Uiso 1 1 calc R . .
C306 C 0.1637(7) 0.4278(6) 0.3096(5) 0.031(3) Uani 1 1 d . . .
C307 C 0.2365(8) 0.4770(7) 0.3294(6) 0.039(3) Uani 1 1 d . . .
H307 H 0.2417 0.5154 0.3030 0.046 Uiso 1 1 calc R . .
C308 C 0.3004(10) 0.4705(8) 0.3861(7) 0.055(4) Uani 1 1 d . . .
H308 H 0.3482 0.5048 0.3989 0.066 Uiso 1 1 calc R . .
C309 C 0.2943(10) 0.4142(9) 0.4239(7) 0.062(4) Uani 1 1 d . . .
H309 H 0.3398 0.4086 0.4622 0.075 Uiso 1 1 calc R . .
C310 C 0.2243(10) 0.3661(9) 0.4074(6) 0.055(4) Uani 1 1 d . . .
H310 H 0.2194 0.3283 0.4344 0.066 Uiso 1 1 calc R . .
C311 C 0.1604(9) 0.3734(7) 0.3507(6) 0.046(3) Uani 1 1 d . . .
H311 H 0.1119 0.3395 0.3393 0.055 Uiso 1 1 calc R . .
C400 C -0.1074(7) 0.4089(6) 0.1163(5) 0.026(2) Uani 1 1 d . . .
C401 C -0.1769(7) 0.3910(6) 0.1430(5) 0.030(3) Uani 1 1 d . . .
H401 H -0.1743 0.3468 0.1643 0.036 Uiso 1 1 calc R . .
C402 C -0.2501(8) 0.4367(7) 0.1390(6) 0.041(3) Uani 1 1 d . . .
H402 H -0.2976 0.4237 0.1573 0.049 Uiso 1 1 calc R . .
C403 C -0.2542(9) 0.5003(7) 0.1090(6) 0.045(2) Uani 1 1 d . . .
H403 H -0.3037 0.5322 0.1073 0.054 Uiso 1 1 calc R . .
C405 C -0.1139(8) 0.4728(6) 0.0845(5) 0.031(3) Uani 1 1 d . . .
H405 H -0.0680 0.4853 0.0647 0.037 Uiso 1 1 calc R . .
C406 C -0.0568(7) 0.2598(6) 0.1185(5) 0.024(2) Uani 1 1 d . . .
C404 C -0.1870(8) 0.5183(6) 0.0814(5) 0.033(3) Uani 1 1 d . . .
H404 H -0.1907 0.5623 0.0599 0.040 Uiso 1 1 calc R . .
C407 C -0.0625(8) 0.2219(6) 0.1716(5) 0.034(3) Uani 1 1 d . . .
H407 H -0.0398 0.2430 0.2112 0.041 Uiso 1 1 calc R . .
C408 C -0.1003(8) 0.1552(7) 0.1665(6) 0.042(3) Uani 1 1 d . . .
H408 H -0.1053 0.1306 0.2023 0.050 Uiso 1 1 calc R . .
C409 C -0.1306(8) 0.1243(7) 0.1102(6) 0.045(2) Uani 1 1 d . . .
H409 H -0.1548 0.0773 0.1074 0.054 Uiso 1 1 calc R . .
C410 C -0.1275(8) 0.1588(7) 0.0568(6) 0.041(3) Uani 1 1 d . . .
H410 H -0.1502 0.1362 0.0179 0.049 Uiso 1 1 calc R . .
C411 C -0.0907(8) 0.2273(6) 0.0604(5) 0.035(3) Uani 1 1 d . . .
H411 H -0.0884 0.2518 0.0239 0.042 Uiso 1 1 calc R . .
C10 C 0.3183(12) 0.6966(9) 0.0885(7) 0.072(5) Uani 1 1 d . . .
H10A H 0.3304 0.6780 0.1311 0.086 Uiso 1 1 calc R . .
H10B H 0.3765 0.6935 0.0763 0.086 Uiso 1 1 calc R . .
Cl1 Cl 0.2369(3) 0.6425(2) 0.0396(2) 0.0873(15) Uani 1 1 d . . .
Cl2 Cl 0.2869(3) 0.7856(2) 0.08827(19) 0.0670(11) Uani 1 1 d . . .
C11 C 0.5367(16) 0.4748(11) 0.3625(10) 0.112(7) Uani 1 1 d . . .
H11A H 0.4746 0.4531 0.3497 0.135 Uiso 1 1 calc R . .
H11B H 0.5298 0.5262 0.3522 0.135 Uiso 1 1 calc R . .
Cl3 Cl 0.5990(4) 0.4387(3) 0.3218(2) 0.0905(16) Uani 1 1 d . . .
Cl4 Cl 0.5800(4) 0.4663(3) 0.4449(2) 0.0953(16) Uani 1 1 d . . .
C12 C 0.0184(13) 0.1774(9) 0.3921(7) 0.077(5) Uani 1 1 d . . .
H12A H 0.0602 0.1592 0.4310 0.092 Uiso 1 1 calc R . .
H12B H -0.0308 0.1417 0.3766 0.092 Uiso 1 1 calc R . .
Cl5 Cl 0.0783(4) 0.1910(2) 0.3384(2) 0.0780(13) Uani 1 1 d . . .
Cl6A Cl -0.0768(8) 0.2206(6) 0.3769(7) 0.091(4) Uani 0.50 1 d P . .
Cl6B Cl -0.0342(15) 0.2656(10) 0.4071(9) 0.186(10) Uani 0.50 1 d P . .
C13 C -0.068(3) -0.032(2) 0.006(2) 0.112(7) Uani 0.50 1 d P . .
H13A H -0.0538 0.0034 0.0400 0.135 Uiso 0.50 1 calc PR . .
H13B H -0.0302 -0.0181 -0.0219 0.135 Uiso 0.50 1 calc PR . .
Cl7 Cl -0.1456(9) -0.0198(4) -0.0225(4) 0.090(3) Uani 0.50 1 d P . .
Cl8 Cl -0.0169(8) -0.1161(8) 0.0419(5) 0.121(4) Uani 0.50 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Tl1 0.0359(3) 0.0362(3) 0.0397(3) -0.0088(2) 0.0118(2) -0.0048(2)
Tl2 0.0339(3) 0.0331(3) 0.0382(3) 0.0049(2) 0.0131(2) -0.0008(2)
Se1 0.0255(6) 0.0274(6) 0.0250(6) -0.0027(5) 0.0086(5) 0.0018(5)
Se2 0.0241(6) 0.0268(6) 0.0301(6) 0.0015(5) 0.0068(5) 0.0036(5)
S1 0.0402(18) 0.0325(16) 0.0288(15) -0.0047(13) 0.0077(14) -0.0094(14)
S3 0.0413(19) 0.0315(16) 0.0357(16) -0.0001(13) 0.0160(14) -0.0037(14)
S2 0.0258(16) 0.0401(17) 0.0260(15) 0.0010(13) 0.0047(12) 0.0002(13)
S4 0.0325(17) 0.0376(16) 0.0293(15) -0.0011(13) 0.0101(13) -0.0057(14)
P1 0.0265(16) 0.0258(15) 0.0217(14) -0.0010(12) 0.0092(12) 0.0014(12)
P2 0.0214(16) 0.0297(15) 0.0199(14) -0.0002(12) 0.0067(12) 0.0008(12)
P3 0.0204(15) 0.0285(15) 0.0287(15) -0.0040(12) 0.0075(12) -0.0002(12)
P4 0.0228(16) 0.0264(15) 0.0255(15) -0.0010(12) 0.0048(12) 0.0006(12)
C1 0.016(4) 0.025(4) 0.029(4) -0.001(3) 0.001(3) 0.007(3)
C2 0.016(4) 0.025(4) 0.029(4) -0.001(3) 0.001(3) 0.007(3)
C100 0.031(7) 0.033(6) 0.021(6) 0.008(5) 0.008(5) 0.005(5)
C101 0.034(7) 0.047(8) 0.030(7) 0.004(6) 0.010(6) 0.007(6)
C102 0.034(8) 0.076(10) 0.043(8) 0.007(7) 0.023(6) -0.003(7)
C103 0.048(10) 0.068(11) 0.080(11) 0.020(9) 0.027(9) 0.038(9)
C104 0.045(9) 0.039(8) 0.062(9) 0.013(7) 0.011(7) 0.024(7)
C105 0.051(8) 0.042(7) 0.021(6) -0.001(5) 0.009(6) 0.003(6)
C106 0.015(6) 0.024(6) 0.029(6) 0.006(5) 0.005(5) 0.008(4)
C107 0.036(7) 0.032(7) 0.044(7) 0.002(6) 0.015(6) -0.005(5)
C108 0.036(7) 0.052(8) 0.027(6) -0.007(6) 0.005(5) -0.007(6)
C109 0.050(8) 0.038(7) 0.026(6) 0.010(6) 0.018(6) 0.011(6)
C110 0.042(7) 0.035(7) 0.027(6) 0.008(5) 0.020(6) 0.005(6)
C111 0.026(7) 0.037(7) 0.031(6) -0.002(5) 0.004(5) -0.001(5)
C200 0.035(7) 0.032(6) 0.026(6) 0.001(5) 0.016(5) 0.001(5)
C201 0.023(6) 0.044(7) 0.036(7) 0.003(6) 0.009(5) -0.006(5)
C202 0.032(7) 0.052(8) 0.051(8) 0.023(7) 0.014(7) 0.003(6)
C203 0.029(7) 0.028(7) 0.069(9) 0.009(6) 0.021(7) 0.003(5)
C204 0.032(7) 0.040(7) 0.047(8) -0.014(6) 0.012(6) -0.010(6)
C205 0.047(8) 0.030(7) 0.036(7) -0.001(5) 0.020(6) 0.005(6)
C206 0.015(5) 0.034(6) 0.015(5) 0.008(4) 0.004(4) 0.007(4)
C207 0.042(8) 0.039(7) 0.025(6) -0.008(5) 0.011(6) 0.002(6)
C208 0.030(7) 0.064(9) 0.056(9) -0.024(7) 0.022(7) -0.017(7)
C209 0.039(8) 0.062(9) 0.041(7) 0.003(7) 0.024(6) 0.016(7)
C210 0.051(9) 0.038(7) 0.030(7) -0.005(6) 0.012(6) 0.013(6)
C211 0.033(7) 0.032(6) 0.027(6) -0.005(5) 0.007(5) 0.010(5)
C300 0.033(7) 0.028(6) 0.022(6) -0.006(5) 0.005(5) -0.004(5)
C301 0.046(8) 0.051(8) 0.039(7) 0.002(6) 0.019(6) 0.007(7)
C302 0.038(8) 0.068(10) 0.048(8) 0.010(7) 0.018(7) -0.010(7)
C303 0.032(8) 0.076(11) 0.065(10) -0.004(8) 0.027(7) 0.012(8)
C304 0.045(9) 0.052(9) 0.060(9) -0.012(7) 0.018(7) 0.027(7)
C305 0.031(7) 0.031(7) 0.048(7) -0.008(6) 0.010(6) -0.005(5)
C306 0.019(6) 0.041(7) 0.035(6) -0.009(6) 0.013(5) 0.006(5)
C307 0.028(7) 0.044(8) 0.046(8) -0.006(6) 0.013(6) 0.003(6)
C308 0.041(9) 0.059(9) 0.054(9) -0.011(8) -0.006(7) -0.003(7)
C309 0.042(9) 0.082(12) 0.044(9) -0.014(8) -0.021(7) 0.017(8)
C310 0.045(9) 0.074(10) 0.034(7) 0.003(7) -0.009(6) 0.014(8)
C311 0.044(8) 0.047(8) 0.046(8) 0.012(7) 0.011(7) 0.000(6)
C400 0.021(6) 0.030(6) 0.022(6) -0.001(5) -0.001(5) -0.003(5)
C401 0.025(6) 0.027(6) 0.030(6) -0.005(5) -0.007(5) -0.012(5)
C402 0.020(6) 0.044(8) 0.060(8) -0.006(7) 0.015(6) -0.008(6)
C403 0.031(5) 0.034(5) 0.063(7) 0.004(5) 0.002(5) 0.009(4)
C405 0.033(7) 0.027(6) 0.024(6) 0.007(5) -0.005(5) -0.003(5)
C406 0.012(5) 0.029(6) 0.028(6) 0.000(5) -0.001(4) 0.003(4)
C404 0.036(7) 0.023(6) 0.030(6) 0.006(5) -0.009(5) 0.008(5)
C407 0.032(7) 0.039(7) 0.030(6) 0.004(5) 0.007(5) -0.006(6)
C408 0.028(7) 0.062(9) 0.033(7) 0.019(6) 0.004(6) 0.000(6)
C409 0.031(5) 0.034(5) 0.063(7) 0.004(5) 0.002(5) 0.009(4)
C410 0.032(7) 0.038(7) 0.046(8) -0.009(6) -0.002(6) -0.010(6)
C411 0.035(7) 0.035(7) 0.031(6) -0.006(5) 0.004(5) -0.004(5)
C10 0.088(13) 0.064(11) 0.054(10) -0.002(8) 0.001(9) -0.003(9)
Cl1 0.077(3) 0.052(2) 0.109(4) 0.011(2) -0.016(3) -0.006(2)
Cl2 0.060(3) 0.059(2) 0.072(3) -0.004(2) 0.001(2) 0.001(2)
C11 0.128(17) 0.074(12) 0.147(19) 0.022(12) 0.058(15) 0.051(12)
Cl3 0.140(5) 0.069(3) 0.066(3) -0.010(2) 0.034(3) -0.033(3)
Cl4 0.156(5) 0.068(3) 0.058(3) 0.002(2) 0.024(3) 0.008(3)
C12 0.104(15) 0.064(11) 0.052(10) 0.027(8) 0.002(10) -0.014(10)
Cl5 0.109(4) 0.054(2) 0.076(3) -0.001(2) 0.033(3) -0.006(2)
Cl6A 0.060(6) 0.076(7) 0.141(11) -0.011(7) 0.032(6) 0.008(5)
Cl6B 0.27(2) 0.172(16) 0.186(16) 0.132(14) 0.191(18) 0.134(16)
C13 0.128(17) 0.074(12) 0.147(19) 0.022(12) 0.058(15) 0.051(12)
Cl7 0.158(10) 0.038(4) 0.066(6) -0.007(4) 0.016(6) -0.011(5)
Cl8 0.101(9) 0.172(13) 0.087(8) -0.036(8) 0.022(7) -0.011(8)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
Tl1 S2 2.999(3) . ?
Tl1 S1 3.128(3) . ?
Tl1 Se2 3.2026(13) . ?
Tl2 S4 2.953(3) . ?
Tl2 S3 3.070(3) . ?
Tl2 Se1 3.2206(14) . ?
Se1 C1 1.882(10) . ?
Se1 Se2 2.5307(16) . ?
Se2 C2 1.888(10) . ?
S1 P1 1.993(4) . ?
S3 P3 1.991(4) . ?
S2 P2 2.005(4) . ?
S4 P4 2.003(4) . ?
P1 C1 1.757(11) . ?
P1 C106 1.825(10) . ?
P1 C100 1.843(11) . ?
P2 C1 1.755(11) . ?
P2 C200 1.823(11) . ?
P2 C206 1.826(10) . ?
P3 C2 1.741(11) . ?
P3 C306 1.802(12) . ?
P3 C300 1.814(11) . ?
P4 C2 1.765(11) . ?
P4 C406 1.812(11) . ?
P4 C400 1.820(11) . ?
C100 C101 1.386(16) . ?
C100 C105 1.401(16) . ?
C101 C102 1.422(17) . ?
C101 H101 0.9500 . ?
C102 C103 1.40(2) . ?
C102 H102 0.9500 . ?
C103 C104 1.33(2) . ?
C103 H103 0.9500 . ?
C104 C105 1.378(17) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 C111 1.383(15) . ?
C106 C107 1.389(15) . ?
C107 C108 1.386(16) . ?
C107 H107 0.9500 . ?
C108 C109 1.361(16) . ?
C108 H108 0.9500 . ?
C109 C110 1.375(17) . ?
C109 H109 0.9500 . ?
C110 C111 1.379(15) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C200 C205 1.371(16) . ?
C200 C201 1.380(15) . ?
C201 C202 1.386(17) . ?
C201 H201 0.9500 . ?
C202 C203 1.371(18) . ?
C202 H202 0.9500 . ?
C203 C204 1.378(17) . ?
C203 H203 0.9500 . ?
C204 C205 1.394(16) . ?
C204 H204 0.9500 . ?
C205 H205 0.9500 . ?
C206 C211 1.374(15) . ?
C206 C207 1.402(15) . ?
C207 C208 1.346(16) . ?
C207 H207 0.9500 . ?
C208 C209 1.394(19) . ?
C208 H208 0.9500 . ?
C209 C210 1.373(17) . ?
C209 H209 0.9500 . ?
C210 C211 1.384(15) . ?
C210 H210 0.9500 . ?
C211 H211 0.9500 . ?
C300 C301 1.391(16) . ?
C300 C305 1.391(16) . ?
C301 C302 1.383(17) . ?
C301 H301 0.9500 . ?
C302 C303 1.37(2) . ?
C302 H302 0.9500 . ?
C303 C304 1.37(2) . ?
C303 H303 0.9500 . ?
C304 C305 1.387(16) . ?
C304 H304 0.9500 . ?
C305 H305 0.9500 . ?
C306 C311 1.387(16) . ?
C306 C307 1.410(16) . ?
C307 C308 1.379(18) . ?
C307 H307 0.9500 . ?
C308 C309 1.37(2) . ?
C308 H308 0.9500 . ?
C309 C310 1.36(2) . ?
C309 H309 0.9500 . ?
C310 C311 1.381(17) . ?
C310 H310 0.9500 . ?
C311 H311 0.9500 . ?
C400 C405 1.385(15) . ?
C400 C401 1.385(15) . ?
C401 C402 1.381(16) . ?
C401 H401 0.9500 . ?
C402 C403 1.365(17) . ?
C402 H402 0.9500 . ?
C403 C404 1.368(17) . ?
C403 H403 0.9500 . ?
C405 C404 1.381(15) . ?
C405 H405 0.9500 . ?
C406 C411 1.405(15) . ?
C406 C407 1.411(15) . ?
C404 H404 0.9500 . ?
C407 C408 1.366(17) . ?
C407 H407 0.9500 . ?
C408 C409 1.354(18) . ?
C408 H408 0.9500 . ?
C409 C410 1.375(18) . ?
C409 H409 0.9500 . ?
C410 C411 1.392(16) . ?
C410 H410 0.9500 . ?
C411 H411 0.9500 . ?
C10 Cl2 1.733(17) . ?
C10 Cl1 1.736(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 Cl3 1.627(19) . ?
C11 Cl4 1.80(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 Cl5 1.714(17) . ?
C12 Cl6B 1.90(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
Cl6A Cl6B 1.16(3) . ?
C13 Cl7 1.20(4) . ?
C13 Cl8 1.84(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 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
S2 Tl1 S1 90.77(8) . . ?
S2 Tl1 Se2 97.93(6) . . ?
S1 Tl1 Se2 81.32(6) . . ?
S4 Tl2 S3 90.03(8) . . ?
S4 Tl2 Se1 96.48(7) . . ?
S3 Tl2 Se1 83.27(6) . . ?
C1 Se1 Se2 109.8(3) . . ?
C1 Se1 Tl2 106.0(3) . . ?
Se2 Se1 Tl2 93.25(5) . . ?
C2 Se2 Se1 109.7(3) . . ?
C2 Se2 Tl1 106.2(3) . . ?
Se1 Se2 Tl1 93.20(5) . . ?
P1 S1 Tl1 105.06(15) . . ?
P3 S3 Tl2 106.44(14) . . ?
P2 S2 Tl1 105.68(13) . . ?
P4 S4 Tl2 105.49(14) . . ?
C1 P1 C106 106.6(5) . . ?
C1 P1 C100 110.3(5) . . ?
C106 P1 C100 102.7(5) . . ?
C1 P1 S1 116.5(4) . . ?
C106 P1 S1 109.5(4) . . ?
C100 P1 S1 110.2(4) . . ?
C1 P2 C200 106.8(5) . . ?
C1 P2 C206 109.0(5) . . ?
C200 P2 C206 104.7(5) . . ?
C1 P2 S2 117.4(4) . . ?
C200 P2 S2 108.4(4) . . ?
C206 P2 S2 109.7(4) . . ?
C2 P3 C306 107.3(5) . . ?
C2 P3 C300 109.6(5) . . ?
C306 P3 C300 103.3(5) . . ?
C2 P3 S3 115.5(4) . . ?
C306 P3 S3 110.4(4) . . ?
C300 P3 S3 110.1(4) . . ?
C2 P4 C406 106.7(5) . . ?
C2 P4 C400 108.2(5) . . ?
C406 P4 C400 105.7(5) . . ?
C2 P4 S4 117.6(4) . . ?
C406 P4 S4 107.9(4) . . ?
C400 P4 S4 110.1(4) . . ?
P2 C1 P1 123.8(6) . . ?
P2 C1 Se1 114.6(5) . . ?
P1 C1 Se1 116.3(6) . . ?
P3 C2 P4 121.5(6) . . ?
P3 C2 Se2 117.9(6) . . ?
P4 C2 Se2 114.1(5) . . ?
C101 C100 C105 120.9(11) . . ?
C101 C100 P1 120.1(9) . . ?
C105 C100 P1 118.5(9) . . ?
C100 C101 C102 118.3(12) . . ?
C100 C101 H101 120.9 . . ?
C102 C101 H101 120.9 . . ?
C103 C102 C101 118.7(13) . . ?
C103 C102 H102 120.7 . . ?
C101 C102 H102 120.7 . . ?
C104 C103 C102 121.9(13) . . ?
C104 C103 H103 119.1 . . ?
C102 C103 H103 119.1 . . ?
C103 C104 C105 120.9(13) . . ?
C103 C104 H104 119.5 . . ?
C105 C104 H104 119.5 . . ?
C104 C105 C100 119.3(12) . . ?
C104 C105 H105 120.4 . . ?
C100 C105 H105 120.4 . . ?
C111 C106 C107 119.4(10) . . ?
C111 C106 P1 121.0(8) . . ?
C107 C106 P1 119.5(8) . . ?
C108 C107 C106 119.8(11) . . ?
C108 C107 H107 120.1 . . ?
C106 C107 H107 120.1 . . ?
C109 C108 C107 121.1(12) . . ?
C109 C108 H108 119.5 . . ?
C107 C108 H108 119.5 . . ?
C108 C109 C110 118.6(11) . . ?
C108 C109 H109 120.7 . . ?
C110 C109 H109 120.7 . . ?
C109 C110 C111 121.9(11) . . ?
C109 C110 H110 119.0 . . ?
C111 C110 H110 119.0 . . ?
C110 C111 C106 119.1(11) . . ?
C110 C111 H111 120.4 . . ?
C106 C111 H111 120.4 . . ?
C205 C200 C201 119.1(11) . . ?
C205 C200 P2 120.4(9) . . ?
C201 C200 P2 120.4(9) . . ?
C200 C201 C202 121.3(12) . . ?
C200 C201 H201 119.4 . . ?
C202 C201 H201 119.4 . . ?
C203 C202 C201 118.2(12) . . ?
C203 C202 H202 120.9 . . ?
C201 C202 H202 120.9 . . ?
C202 C203 C204 122.2(12) . . ?
C202 C203 H203 118.9 . . ?
C204 C203 H203 118.9 . . ?
C203 C204 C205 118.1(12) . . ?
C203 C204 H204 120.9 . . ?
C205 C204 H204 120.9 . . ?
C200 C205 C204 121.0(12) . . ?
C200 C205 H205 119.5 . . ?
C204 C205 H205 119.5 . . ?
C211 C206 C207 118.3(10) . . ?
C211 C206 P2 120.4(8) . . ?
C207 C206 P2 121.3(8) . . ?
C208 C207 C206 121.6(12) . . ?
C208 C207 H207 119.2 . . ?
C206 C207 H207 119.2 . . ?
C207 C208 C209 119.3(12) . . ?
C207 C208 H208 120.4 . . ?
C209 C208 H208 120.4 . . ?
C210 C209 C208 120.5(12) . . ?
C210 C209 H209 119.7 . . ?
C208 C209 H209 119.7 . . ?
C209 C210 C211 119.4(12) . . ?
C209 C210 H210 120.3 . . ?
C211 C210 H210 120.3 . . ?
C206 C211 C210 120.8(11) . . ?
C206 C211 H211 119.6 . . ?
C210 C211 H211 119.6 . . ?
C301 C300 C305 118.1(11) . . ?
C301 C300 P3 121.3(9) . . ?
C305 C300 P3 120.5(9) . . ?
C302 C301 C300 121.3(13) . . ?
C302 C301 H301 119.4 . . ?
C300 C301 H301 119.4 . . ?
C303 C302 C301 120.1(13) . . ?
C303 C302 H302 120.0 . . ?
C301 C302 H302 120.0 . . ?
C304 C303 C302 119.3(12) . . ?
C304 C303 H303 120.3 . . ?
C302 C303 H303 120.3 . . ?
C303 C304 C305 121.3(12) . . ?
C303 C304 H304 119.3 . . ?
C305 C304 H304 119.3 . . ?
C304 C305 C300 119.8(12) . . ?
C304 C305 H305 120.1 . . ?
C300 C305 H305 120.1 . . ?
C311 C306 C307 115.9(11) . . ?
C311 C306 P3 123.1(10) . . ?
C307 C306 P3 120.9(9) . . ?
C308 C307 C306 121.6(13) . . ?
C308 C307 H307 119.2 . . ?
C306 C307 H307 119.2 . . ?
C309 C308 C307 119.5(13) . . ?
C309 C308 H308 120.3 . . ?
C307 C308 H308 120.3 . . ?
C310 C309 C308 121.1(13) . . ?
C310 C309 H309 119.5 . . ?
C308 C309 H309 119.5 . . ?
C309 C310 C311 118.9(14) . . ?
C309 C310 H310 120.6 . . ?
C311 C310 H310 120.6 . . ?
C310 C311 C306 123.0(13) . . ?
C310 C311 H311 118.5 . . ?
C306 C311 H311 118.5 . . ?
C405 C400 C401 118.6(10) . . ?
C405 C400 P4 121.1(8) . . ?
C401 C400 P4 120.3(8) . . ?
C402 C401 C400 120.5(11) . . ?
C402 C401 H401 119.7 . . ?
C400 C401 H401 119.7 . . ?
C403 C402 C401 120.2(11) . . ?
C403 C402 H402 119.9 . . ?
C401 C402 H402 119.9 . . ?
C402 C403 C404 120.0(12) . . ?
C402 C403 H403 120.0 . . ?
C404 C403 H403 120.0 . . ?
C404 C405 C400 120.2(11) . . ?
C404 C405 H405 119.9 . . ?
C400 C405 H405 119.9 . . ?
C411 C406 C407 118.5(10) . . ?
C411 C406 P4 119.6(8) . . ?
C407 C406 P4 121.9(8) . . ?
C403 C404 C405 120.4(11) . . ?
C403 C404 H404 119.8 . . ?
C405 C404 H404 119.8 . . ?
C408 C407 C406 120.7(11) . . ?
C408 C407 H407 119.7 . . ?
C406 C407 H407 119.7 . . ?
C409 C408 C407 119.8(12) . . ?
C409 C408 H408 120.1 . . ?
C407 C408 H408 120.1 . . ?
C408 C409 C410 122.1(13) . . ?
C408 C409 H409 118.9 . . ?
C410 C409 H409 118.9 . . ?
C409 C410 C411 119.4(12) . . ?
C409 C410 H410 120.3 . . ?
C411 C410 H410 120.3 . . ?
C410 C411 C406 119.5(11) . . ?
C410 C411 H411 120.2 . . ?
C406 C411 H411 120.2 . . ?
Cl2 C10 Cl1 114.5(10) . . ?
Cl2 C10 H10A 108.6 . . ?
Cl1 C10 H10A 108.6 . . ?
Cl2 C10 H10B 108.6 . . ?
Cl1 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
Cl3 C11 Cl4 116.1(12) . . ?
Cl3 C11 H11A 108.3 . . ?
Cl4 C11 H11A 108.3 . . ?
Cl3 C11 H11B 108.3 . . ?
Cl4 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
Cl5 C12 Cl6B 108.8(9) . . ?
Cl5 C12 H12A 109.9 . . ?
Cl6B C12 H12A 109.9 . . ?
Cl5 C12 H12B 109.9 . . ?
Cl6B C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
Cl6A Cl6B C12 57.1(11) . . ?
Cl7 C13 Cl8 129(3) . . ?
Cl7 C13 H13A 105.0 . . ?
Cl8 C13 H13A 105.0 . . ?
Cl7 C13 H13B 105.0 . . ?
Cl8 C13 H13B 105.0 . . ?
H13A C13 H13B 105.9 . . ?

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
S4 Tl2 Se1 C1 89.9(3) . . . . ?
S3 Tl2 Se1 C1 179.1(3) . . . . ?
S4 Tl2 Se1 Se2 -21.76(7) . . . . ?
S3 Tl2 Se1 Se2 67.50(7) . . . . ?
C1 Se1 Se2 C2 -145.9(5) . . . . ?
Tl2 Se1 Se2 C2 -37.6(3) . . . . ?
C1 Se1 Se2 Tl1 -37.5(3) . . . . ?
Tl2 Se1 Se2 Tl1 70.85(4) . . . . ?
S2 Tl1 Se2 C2 91.4(3) . . . . ?
S1 Tl1 Se2 C2 -179.0(3) . . . . ?
S2 Tl1 Se2 Se1 -20.18(7) . . . . ?
S1 Tl1 Se2 Se1 69.38(7) . . . . ?
S2 Tl1 S1 P1 49.36(14) . . . . ?
Se2 Tl1 S1 P1 -48.55(12) . . . . ?
S4 Tl2 S3 P3 51.77(16) . . . . ?
Se1 Tl2 S3 P3 -44.75(14) . . . . ?
S1 Tl1 S2 P2 -27.99(14) . . . . ?
Se2 Tl1 S2 P2 53.35(14) . . . . ?
S3 Tl2 S4 P4 -25.96(15) . . . . ?
Se1 Tl2 S4 P4 57.27(14) . . . . ?
Tl1 S1 P1 C1 -19.9(4) . . . . ?
Tl1 S1 P1 C106 101.1(3) . . . . ?
Tl1 S1 P1 C100 -146.6(4) . . . . ?
Tl1 S2 P2 C1 -22.4(4) . . . . ?
Tl1 S2 P2 C200 -143.5(4) . . . . ?
Tl1 S2 P2 C206 102.7(4) . . . . ?
Tl2 S3 P3 C2 -23.4(4) . . . . ?
Tl2 S3 P3 C306 98.5(4) . . . . ?
Tl2 S3 P3 C300 -148.1(4) . . . . ?
Tl2 S4 P4 C2 -27.4(4) . . . . ?
Tl2 S4 P4 C406 -148.0(4) . . . . ?
Tl2 S4 P4 C400 97.1(4) . . . . ?
C200 P2 C1 P1 -146.9(7) . . . . ?
C206 P2 C1 P1 -34.2(8) . . . . ?
S2 P2 C1 P1 91.2(7) . . . . ?
C200 P2 C1 Se1 59.7(7) . . . . ?
C206 P2 C1 Se1 172.3(5) . . . . ?
S2 P2 C1 Se1 -62.2(6) . . . . ?
C106 P1 C1 P2 179.5(6) . . . . ?
C100 P1 C1 P2 68.7(8) . . . . ?
S1 P1 C1 P2 -57.9(8) . . . . ?
C106 P1 C1 Se1 -27.5(7) . . . . ?
C100 P1 C1 Se1 -138.3(6) . . . . ?
S1 P1 C1 Se1 95.1(6) . . . . ?
Se2 Se1 C1 P2 105.9(5) . . . . ?
Tl2 Se1 C1 P2 6.4(6) . . . . ?
Se2 Se1 C1 P1 -49.6(6) . . . . ?
Tl2 Se1 C1 P1 -149.1(5) . . . . ?
C306 P3 C2 P4 -177.1(6) . . . . ?
C300 P3 C2 P4 71.4(8) . . . . ?
S3 P3 C2 P4 -53.6(7) . . . . ?
C306 P3 C2 Se2 -27.0(8) . . . . ?
C300 P3 C2 Se2 -138.5(6) . . . . ?
S3 P3 C2 Se2 96.5(6) . . . . ?
C406 P4 C2 P3 -145.9(6) . . . . ?
C400 P4 C2 P3 -32.5(8) . . . . ?
S4 P4 C2 P3 92.9(6) . . . . ?
C406 P4 C2 Se2 63.0(7) . . . . ?
C400 P4 C2 Se2 176.4(5) . . . . ?
S4 P4 C2 Se2 -58.2(7) . . . . ?
Se1 Se2 C2 P3 -48.2(7) . . . . ?
Tl1 Se2 C2 P3 -147.7(5) . . . . ?
Se1 Se2 C2 P4 104.0(5) . . . . ?
Tl1 Se2 C2 P4 4.5(6) . . . . ?
C1 P1 C100 C101 23.5(10) . . . . ?
C106 P1 C100 C101 -89.8(9) . . . . ?
S1 P1 C100 C101 153.6(8) . . . . ?
C1 P1 C100 C105 -163.9(8) . . . . ?
C106 P1 C100 C105 82.7(9) . . . . ?
S1 P1 C100 C105 -33.9(9) . . . . ?
C105 C100 C101 C102 2.5(16) . . . . ?
P1 C100 C101 C102 174.8(8) . . . . ?
C100 C101 C102 C103 -2.6(18) . . . . ?
C101 C102 C103 C104 1(2) . . . . ?
C102 C103 C104 C105 1(2) . . . . ?
C103 C104 C105 C100 -1(2) . . . . ?
C101 C100 C105 C104 -0.6(17) . . . . ?
P1 C100 C105 C104 -173.1(9) . . . . ?
C1 P1 C106 C111 116.9(9) . . . . ?
C100 P1 C106 C111 -127.1(9) . . . . ?
S1 P1 C106 C111 -10.0(10) . . . . ?
C1 P1 C106 C107 -65.9(10) . . . . ?
C100 P1 C106 C107 50.1(10) . . . . ?
S1 P1 C106 C107 167.2(8) . . . . ?
C111 C106 C107 C108 -0.4(17) . . . . ?
P1 C106 C107 C108 -177.7(9) . . . . ?
C106 C107 C108 C109 -0.5(19) . . . . ?
C107 C108 C109 C110 1.7(19) . . . . ?
C108 C109 C110 C111 -2.1(18) . . . . ?
C109 C110 C111 C106 1.3(17) . . . . ?
C107 C106 C111 C110 0.0(16) . . . . ?
P1 C106 C111 C110 177.2(8) . . . . ?
C1 P2 C200 C205 27.2(11) . . . . ?
C206 P2 C200 C205 -88.3(10) . . . . ?
S2 P2 C200 C205 154.6(8) . . . . ?
C1 P2 C200 C201 -152.9(9) . . . . ?
C206 P2 C200 C201 91.5(10) . . . . ?
S2 P2 C200 C201 -25.5(10) . . . . ?
C205 C200 C201 C202 1.8(17) . . . . ?
P2 C200 C201 C202 -178.1(9) . . . . ?
C200 C201 C202 C203 -0.2(18) . . . . ?
C201 C202 C203 C204 0.5(18) . . . . ?
C202 C203 C204 C205 -2.2(18) . . . . ?
C201 C200 C205 C204 -3.6(17) . . . . ?
P2 C200 C205 C204 176.2(9) . . . . ?
C203 C204 C205 C200 3.8(17) . . . . ?
C1 P2 C206 C211 76.8(9) . . . . ?
C200 P2 C206 C211 -169.1(9) . . . . ?
S2 P2 C206 C211 -53.0(9) . . . . ?
C1 P2 C206 C207 -104.4(9) . . . . ?
C200 P2 C206 C207 9.6(10) . . . . ?
S2 P2 C206 C207 125.8(8) . . . . ?
C211 C206 C207 C208 -2.7(17) . . . . ?
P2 C206 C207 C208 178.5(10) . . . . ?
C206 C207 C208 C209 1.5(19) . . . . ?
C207 C208 C209 C210 0(2) . . . . ?
C208 C209 C210 C211 0.6(19) . . . . ?
C207 C206 C211 C210 2.8(16) . . . . ?
P2 C206 C211 C210 -178.4(8) . . . . ?
C209 C210 C211 C206 -1.8(17) . . . . ?
C2 P3 C300 C301 45.9(11) . . . . ?
C306 P3 C300 C301 -68.2(11) . . . . ?
S3 P3 C300 C301 174.0(9) . . . . ?
C2 P3 C300 C305 -138.6(9) . . . . ?
C306 P3 C300 C305 107.3(10) . . . . ?
S3 P3 C300 C305 -10.6(10) . . . . ?
C305 C300 C301 C302 -0.3(18) . . . . ?
P3 C300 C301 C302 175.2(10) . . . . ?
C300 C301 C302 C303 -1(2) . . . . ?
C301 C302 C303 C304 2(2) . . . . ?
C302 C303 C304 C305 -1(2) . . . . ?
C303 C304 C305 C300 0(2) . . . . ?
C301 C300 C305 C304 1.1(18) . . . . ?
P3 C300 C305 C304 -174.4(10) . . . . ?
C2 P3 C306 C311 -52.3(11) . . . . ?
C300 P3 C306 C311 63.4(11) . . . . ?
S3 P3 C306 C311 -178.9(9) . . . . ?
C2 P3 C306 C307 131.7(9) . . . . ?
C300 P3 C306 C307 -112.5(9) . . . . ?
S3 P3 C306 C307 5.2(10) . . . . ?
C311 C306 C307 C308 0.3(17) . . . . ?
P3 C306 C307 C308 176.6(10) . . . . ?
C306 C307 C308 C309 1(2) . . . . ?
C307 C308 C309 C310 -3(2) . . . . ?
C308 C309 C310 C311 2(2) . . . . ?
C309 C310 C311 C306 0(2) . . . . ?
C307 C306 C311 C310 -0.8(18) . . . . ?
P3 C306 C311 C310 -176.9(11) . . . . ?
C2 P4 C400 C405 103.0(9) . . . . ?
C406 P4 C400 C405 -143.0(9) . . . . ?
S4 P4 C400 C405 -26.7(10) . . . . ?
C2 P4 C400 C401 -77.1(10) . . . . ?
C406 P4 C400 C401 36.9(10) . . . . ?
S4 P4 C400 C401 153.1(8) . . . . ?
C405 C400 C401 C402 -1.5(16) . . . . ?
P4 C400 C401 C402 178.6(9) . . . . ?
C400 C401 C402 C403 -0.4(18) . . . . ?
C401 C402 C403 C404 1.7(19) . . . . ?
C401 C400 C405 C404 2.1(16) . . . . ?
P4 C400 C405 C404 -178.0(8) . . . . ?
C2 P4 C406 C411 -156.8(9) . . . . ?
C400 P4 C406 C411 88.1(9) . . . . ?
S4 P4 C406 C411 -29.6(9) . . . . ?
C2 P4 C406 C407 24.8(10) . . . . ?
C400 P4 C406 C407 -90.3(9) . . . . ?
S4 P4 C406 C407 152.0(8) . . . . ?
C402 C403 C404 C405 -1.0(19) . . . . ?
C400 C405 C404 C403 -0.8(17) . . . . ?
C411 C406 C407 C408 -0.1(17) . . . . ?
P4 C406 C407 C408 178.3(9) . . . . ?
C406 C407 C408 C409 1.6(18) . . . . ?
C407 C408 C409 C410 -2.1(19) . . . . ?
C408 C409 C410 C411 1.1(19) . . . . ?
C409 C410 C411 C406 0.4(18) . . . . ?
C407 C406 C411 C410 -0.8(16) . . . . ?
P4 C406 C411 C410 -179.3(9) . . . . ?
Cl5 C12 Cl6B Cl6A 103.4(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.716
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.193

data_compound_(TMEDA)InCl[(Se)C(PPh2Se)2]_10a
_database_code_depnum_ccdc_archive 'CCDC 821787'
#TrackingRef '- CrystalData.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H36 Cl In N2 P2 Se3'
_chemical_formula_sum            'C31 H36 Cl In N2 P2 Se3'
_chemical_formula_weight         885.71

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'
N N 0.0061 0.0033 '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'
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'
In In -0.7276 1.3100 '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'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   17.311(4)
_cell_length_b                   16.969(3)
_cell_length_c                   11.992(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.99(3)
_cell_angle_gamma                90.00
_cell_volume                     3350.4(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11454
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      25.03

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1736
_exptl_absorpt_coefficient_mu    4.164
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.3156
_exptl_absorpt_correction_T_max  0.4897
_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            11454
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         25.03
_reflns_number_total             5888
_reflns_number_gt                4984
_reflns_threshold_expression     >2\s(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^ > 2\s(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^)+(0.0209P)^2^+26.2209P] 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         5888
_refine_ls_number_parameters     393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1164
_refine_ls_wR_factor_gt          0.1099
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.26119(3) 0.41790(3) 0.00117(4) 0.02766(14) Uani 1 1 d . . .
Se2 Se 0.14579(4) 0.52406(4) 0.01837(6) 0.03381(19) Uani 1 1 d . . .
Se3 Se 0.19974(4) 0.43334(4) -0.23053(6) 0.02925(18) Uani 1 1 d . . .
Se1 Se 0.37641(4) 0.52852(5) 0.00679(6) 0.0369(2) Uani 1 1 d . . .
Cl1 Cl 0.31052(12) 0.41534(11) 0.22084(15) 0.0406(4) Uani 1 1 d . . .
P1 P 0.30951(11) 0.57321(11) -0.16753(15) 0.0270(4) Uani 1 1 d . A .
P2 P 0.13655(10) 0.57790(10) -0.15124(15) 0.0251(4) Uani 1 1 d . B .
N1 N 0.3542(4) 0.3101(4) -0.0009(6) 0.0497(19) Uani 1 1 d . . .
N2 N 0.1822(5) 0.3009(4) 0.0073(6) 0.0460(17) Uani 1 1 d . . .
C1 C 0.2068(4) 0.5493(4) -0.2186(6) 0.0270(15) Uani 1 1 d . . .
C10 C 0.3869(7) 0.3187(7) -0.1019(8) 0.083(4) Uani 1 1 d . . .
H10A H 0.3418 0.3239 -0.1747 0.124 Uiso 1 1 calc R . .
H10B H 0.4192 0.2720 -0.1066 0.124 Uiso 1 1 calc R . .
H10C H 0.4214 0.3657 -0.0905 0.124 Uiso 1 1 calc R . .
C11 C 0.4235(6) 0.3041(7) 0.1055(9) 0.074(3) Uani 1 1 d . . .
H11A H 0.4041 0.2968 0.1734 0.110 Uiso 1 1 calc R . .
H11B H 0.4559 0.3525 0.1155 0.110 Uiso 1 1 calc R . .
H11C H 0.4572 0.2590 0.0989 0.110 Uiso 1 1 calc R . .
C12 C 0.3035(9) 0.2381(7) -0.0196(15) 0.106(5) Uani 1 1 d . . .
H12A H 0.2757 0.2320 -0.1047 0.127 Uiso 1 1 calc R . .
H12B H 0.3395 0.1919 0.0065 0.127 Uiso 1 1 calc R . .
C13 C 0.2451(9) 0.2377(6) 0.0391(13) 0.096(4) Uani 1 1 d . . .
H13A H 0.2737 0.2415 0.1243 0.116 Uiso 1 1 calc R . .
H13B H 0.2170 0.1862 0.0249 0.116 Uiso 1 1 calc R . .
C14 C 0.1200(7) 0.2866(6) -0.1039(9) 0.077(4) Uani 1 1 d . . .
H14A H 0.0820 0.3310 -0.1222 0.116 Uiso 1 1 calc R . .
H14B H 0.0907 0.2381 -0.0987 0.116 Uiso 1 1 calc R . .
H14C H 0.1455 0.2811 -0.1660 0.116 Uiso 1 1 calc R . .
C15 C 0.1440(8) 0.3046(7) 0.0995(9) 0.085(4) Uani 1 1 d . . .
H15A H 0.1853 0.3157 0.1746 0.128 Uiso 1 1 calc R . .
H15B H 0.1179 0.2540 0.1043 0.128 Uiso 1 1 calc R . .
H15C H 0.1031 0.3466 0.0817 0.128 Uiso 1 1 calc R . .
C100 C 0.3536(4) 0.5341(4) -0.2759(6) 0.0282(15) Uani 1 1 d . . .
C101 C 0.3076(4) 0.5289(4) -0.3927(6) 0.0316(16) Uani 1 1 d . . .
H101 H 0.2530 0.5471 -0.4166 0.038 Uiso 1 1 calc R . .
C102 C 0.3398(5) 0.4975(4) -0.4748(7) 0.0370(18) Uani 1 1 d . . .
H102 H 0.3074 0.4934 -0.5546 0.044 Uiso 1 1 calc R . .
C103 C 0.4200(5) 0.4721(5) -0.4398(8) 0.047(2) Uani 1 1 d . . .
H103 H 0.4428 0.4501 -0.4955 0.057 Uiso 1 1 calc R . .
C104 C 0.4655(5) 0.4788(6) -0.3256(8) 0.054(2) Uani 1 1 d . . .
H104 H 0.5207 0.4625 -0.3023 0.064 Uiso 1 1 calc R . .
C105 C 0.4332(5) 0.5089(6) -0.2426(7) 0.046(2) Uani 1 1 d . . .
H105 H 0.4657 0.5122 -0.1628 0.055 Uiso 1 1 calc R . .
C106 C 0.3277(5) 0.6792(5) -0.1640(7) 0.0421(19) Uani 1 1 d . . .
C200 C 0.0368(4) 0.5604(4) -0.2528(6) 0.0282(15) Uani 1 1 d . . .
C201 C -0.0296(4) 0.5472(5) -0.2159(7) 0.0371(18) Uani 1 1 d . . .
H201 H -0.0221 0.5383 -0.1350 0.045 Uiso 1 1 calc R . .
C202 C -0.1076(5) 0.5467(5) -0.2945(8) 0.047(2) Uani 1 1 d . . .
H202 H -0.1529 0.5379 -0.2673 0.057 Uiso 1 1 calc R . .
C203 C -0.1192(5) 0.5590(4) -0.4130(8) 0.042(2) Uani 1 1 d . . .
H203 H -0.1725 0.5595 -0.4669 0.051 Uiso 1 1 calc R . .
C204 C -0.0539(5) 0.5703(4) -0.4519(7) 0.0376(18) Uani 1 1 d . . .
H204 H -0.0616 0.5788 -0.5329 0.045 Uiso 1 1 calc R . .
C205 C 0.0239(4) 0.5695(5) -0.3725(7) 0.0372(18) Uani 1 1 d . . .
H205 H 0.0693 0.5751 -0.4005 0.045 Uiso 1 1 calc R . .
C206 C 0.1334(4) 0.6840(4) -0.1324(6) 0.0309(16) Uani 1 1 d . . .
C107 C 0.3460(12) 0.7153(10) -0.2520(15) 0.049(3) Uani 0.504(8) 1 d P A 1
H107 H 0.3514 0.6859 -0.3166 0.059 Uiso 0.504(8) 1 calc PR A 1
C108 C 0.3570(14) 0.7961(11) -0.2473(16) 0.057(4) Uani 0.504(8) 1 d P A 1
H108 H 0.3606 0.8240 -0.3143 0.069 Uiso 0.504(8) 1 calc PR A 1
C109 C 0.362(2) 0.833(2) -0.151(4) 0.050(7) Uani 0.504(8) 1 d P A 1
H109 H 0.3699 0.8889 -0.1495 0.060 Uiso 0.504(8) 1 calc PR A 1
C110 C 0.3573(15) 0.7957(14) -0.050(2) 0.046(4) Uani 0.504(8) 1 d P A 1
H110 H 0.3635 0.8240 0.0205 0.055 Uiso 0.504(8) 1 calc PR A 1
C111 C 0.3433(13) 0.7178(17) -0.057(2) 0.039(4) Uani 0.504(8) 1 d P A 1
H111 H 0.3441 0.6889 0.0113 0.046 Uiso 0.504(8) 1 calc PR A 1
C207 C 0.1043(15) 0.7165(11) -0.0492(18) 0.059(4) Uani 0.464(8) 1 d P B 1
H207 H 0.0977 0.6837 0.0114 0.070 Uiso 0.464(8) 1 calc PR B 1
C211 C 0.1439(15) 0.7341(14) -0.223(2) 0.064(5) Uani 0.464(8) 1 d P B 1
H211 H 0.1606 0.7139 -0.2857 0.076 Uiso 0.464(8) 1 calc PR B 1
C208 C 0.0843(19) 0.7947(13) -0.050(2) 0.082(6) Uani 0.464(8) 1 d P B 1
H208 H 0.0609 0.8150 0.0064 0.099 Uiso 0.464(8) 1 calc PR B 1
C209 C 0.0991(19) 0.843(2) -0.134(3) 0.062(6) Uani 0.464(8) 1 d P B 1
H209 H 0.0881 0.8982 -0.1338 0.074 Uiso 0.464(8) 1 calc PR B 1
C210 C 0.128(2) 0.813(4) -0.214(6) 0.088(13) Uani 0.464(8) 1 d P B 1
H210 H 0.1397 0.8486 -0.2688 0.106 Uiso 0.464(8) 1 calc PR B 1
C20B C 0.2788(12) 0.7239(10) -0.2717(15) 0.049(3) Uani 0.496(8) 1 d P A 2
H20B H 0.2409 0.6968 -0.3344 0.059 Uiso 0.496(8) 1 calc PR A 2
C21B C 0.2889(14) 0.8029(11) -0.2788(17) 0.057(4) Uani 0.496(8) 1 d P A 2
H21B H 0.2635 0.8286 -0.3512 0.069 Uiso 0.496(8) 1 calc PR A 2
C22B C 0.335(2) 0.848(2) -0.185(4) 0.050(7) Uani 0.496(8) 1 d P A 2
H22B H 0.3364 0.9034 -0.1883 0.060 Uiso 0.496(8) 1 calc PR A 2
C23B C 0.3763(17) 0.8065(15) -0.090(2) 0.046(4) Uani 0.496(8) 1 d P A 2
H23B H 0.4121 0.8350 -0.0270 0.055 Uiso 0.496(8) 1 calc PR A 2
C24B C 0.3710(14) 0.7249(17) -0.077(2) 0.039(4) Uani 0.496(8) 1 d P A 2
H24B H 0.3992 0.7014 -0.0040 0.046 Uiso 0.496(8) 1 calc PR A 2
C30B C 0.1748(13) 0.7186(10) -0.0283(16) 0.059(4) Uani 0.536(8) 1 d P B 2
H30B H 0.2052 0.6872 0.0359 0.070 Uiso 0.536(8) 1 calc PR B 2
C31B C 0.1722(16) 0.7999(11) -0.0168(18) 0.082(6) Uani 0.536(8) 1 d P B 2
H31B H 0.1988 0.8225 0.0576 0.099 Uiso 0.536(8) 1 calc PR B 2
C32B C 0.1370(16) 0.8444(17) -0.098(3) 0.062(6) Uani 0.536(8) 1 d P B 2
H32B H 0.1388 0.8996 -0.0851 0.074 Uiso 0.536(8) 1 calc PR B 2
C33B C 0.0923(18) 0.814(3) -0.216(5) 0.088(13) Uani 0.536(8) 1 d P B 2
H33B H 0.0664 0.8468 -0.2809 0.106 Uiso 0.536(8) 1 calc PR B 2
C34B C 0.0920(13) 0.7328(11) -0.2217(19) 0.064(5) Uani 0.536(8) 1 d P B 2
H34B H 0.0607 0.7089 -0.2931 0.076 Uiso 0.536(8) 1 calc PR 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
In1 0.0377(3) 0.0245(3) 0.0191(3) 0.00143(19) 0.0062(2) 0.0029(2)
Se2 0.0385(4) 0.0386(4) 0.0262(4) 0.0060(3) 0.0126(3) 0.0084(3)
Se3 0.0344(4) 0.0288(4) 0.0230(4) -0.0024(3) 0.0067(3) -0.0007(3)
Se1 0.0300(4) 0.0533(5) 0.0220(4) -0.0001(3) 0.0002(3) -0.0044(3)
Cl1 0.0563(12) 0.0402(10) 0.0207(9) 0.0004(8) 0.0053(8) 0.0069(9)
P1 0.0284(9) 0.0311(10) 0.0203(9) -0.0014(7) 0.0056(7) -0.0043(8)
P2 0.0268(9) 0.0247(9) 0.0221(9) -0.0001(7) 0.0048(7) 0.0063(7)
N1 0.056(4) 0.041(4) 0.042(4) -0.014(3) 0.001(3) 0.020(3)
N2 0.073(5) 0.027(3) 0.041(4) 0.001(3) 0.023(4) -0.010(3)
C1 0.032(4) 0.021(3) 0.026(4) -0.004(3) 0.006(3) 0.006(3)
C10 0.097(8) 0.110(9) 0.041(6) -0.004(6) 0.022(6) 0.066(7)
C11 0.074(7) 0.080(8) 0.057(7) 0.001(6) 0.006(5) 0.039(6)
C12 0.112(11) 0.046(7) 0.148(14) -0.023(8) 0.024(10) 0.029(7)
C13 0.130(12) 0.021(5) 0.128(12) 0.009(6) 0.025(10) 0.001(6)
C14 0.095(8) 0.068(7) 0.052(6) 0.005(5) -0.003(6) -0.052(6)
C15 0.131(10) 0.077(8) 0.059(7) -0.004(6) 0.047(7) -0.064(7)
C100 0.030(4) 0.031(4) 0.023(4) -0.004(3) 0.008(3) -0.009(3)
C101 0.035(4) 0.034(4) 0.026(4) -0.006(3) 0.010(3) -0.006(3)
C102 0.049(5) 0.040(4) 0.026(4) -0.010(3) 0.017(3) -0.018(4)
C103 0.049(5) 0.048(5) 0.058(6) -0.016(4) 0.036(4) -0.013(4)
C104 0.035(4) 0.076(7) 0.052(6) -0.004(5) 0.017(4) 0.008(4)
C105 0.030(4) 0.076(6) 0.034(4) -0.011(4) 0.012(3) -0.004(4)
C106 0.058(5) 0.040(5) 0.034(4) -0.006(4) 0.023(4) -0.015(4)
C200 0.033(4) 0.024(3) 0.024(4) -0.001(3) 0.002(3) 0.005(3)
C201 0.029(4) 0.051(5) 0.027(4) -0.002(4) 0.002(3) -0.004(3)
C202 0.037(4) 0.040(5) 0.063(6) 0.000(4) 0.014(4) -0.007(4)
C203 0.032(4) 0.027(4) 0.058(6) -0.006(4) -0.002(4) 0.006(3)
C204 0.046(5) 0.032(4) 0.029(4) -0.001(3) 0.002(3) 0.009(4)
C205 0.031(4) 0.047(5) 0.033(4) -0.007(3) 0.007(3) 0.007(3)
C206 0.036(4) 0.026(4) 0.025(4) -0.001(3) 0.000(3) 0.006(3)
C107 0.070(8) 0.031(6) 0.038(7) 0.001(5) 0.004(7) -0.006(7)
C108 0.098(11) 0.042(7) 0.038(8) 0.010(6) 0.032(9) 0.007(9)
C109 0.05(2) 0.016(12) 0.09(3) 0.010(11) 0.042(18) 0.012(11)
C110 0.064(13) 0.031(8) 0.045(14) -0.010(9) 0.020(7) -0.012(7)
C111 0.041(13) 0.033(6) 0.045(10) -0.006(6) 0.017(7) -0.005(9)
C207 0.097(11) 0.032(6) 0.043(7) -0.001(6) 0.014(9) 0.008(9)
C211 0.068(11) 0.036(6) 0.058(8) -0.004(6) -0.023(11) 0.011(11)
C208 0.149(16) 0.046(8) 0.045(9) -0.018(7) 0.020(11) -0.015(11)
C209 0.08(2) 0.028(5) 0.056(18) -0.012(10) -0.005(13) 0.005(14)
C210 0.09(3) 0.032(6) 0.090(10) 0.015(6) -0.05(3) 0.01(2)
C20B 0.070(8) 0.031(6) 0.038(7) 0.001(5) 0.004(7) -0.006(7)
C21B 0.098(11) 0.042(7) 0.038(8) 0.010(6) 0.032(9) 0.007(9)
C22B 0.05(2) 0.016(12) 0.09(3) 0.010(11) 0.042(18) 0.012(11)
C23B 0.064(13) 0.031(8) 0.045(14) -0.010(9) 0.020(7) -0.012(7)
C24B 0.041(13) 0.033(6) 0.045(10) -0.006(6) 0.017(7) -0.005(9)
C30B 0.097(11) 0.032(6) 0.043(7) -0.001(6) 0.014(9) 0.008(9)
C31B 0.149(16) 0.046(8) 0.045(9) -0.018(7) 0.020(11) -0.015(11)
C32B 0.08(2) 0.028(5) 0.056(18) -0.012(10) -0.005(13) 0.005(14)
C33B 0.09(3) 0.032(6) 0.090(10) 0.015(6) -0.05(3) 0.01(2)
C34B 0.068(11) 0.036(6) 0.058(8) -0.004(6) -0.023(11) 0.011(11)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
In1 N2 2.425(6) . ?
In1 N1 2.441(6) . ?
In1 Cl1 2.5061(19) . ?
In1 Se3 2.6635(11) . ?
In1 Se1 2.7246(10) . ?
In1 Se2 2.7446(10) . ?
Se2 P2 2.1899(19) . ?
Se3 C1 1.974(7) . ?
Se1 P1 2.189(2) . ?
P1 C1 1.740(7) . ?
P1 C100 1.823(7) . ?
P1 C106 1.825(8) . ?
P2 C1 1.725(7) . ?
P2 C200 1.804(7) . ?
P2 C206 1.817(7) . ?
N1 C11 1.460(11) . ?
N1 C12 1.480(15) . ?
N1 C10 1.495(12) . ?
N2 C14 1.453(11) . ?
N2 C15 1.454(12) . ?
N2 C13 1.491(13) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.399(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C100 C105 1.378(10) . ?
C100 C101 1.384(10) . ?
C101 C102 1.380(10) . ?
C101 H101 0.9500 . ?
C102 C103 1.389(11) . ?
C102 H102 0.9500 . ?
C103 C104 1.358(12) . ?
C103 H103 0.9500 . ?
C104 C105 1.382(11) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 C24B 1.33(3) . ?
C106 C107 1.340(19) . ?
C106 C111 1.39(3) . ?
C106 C20B 1.512(19) . ?
C200 C201 1.372(10) . ?
C200 C205 1.391(10) . ?
C201 C202 1.387(11) . ?
C201 H201 0.9500 . ?
C202 C203 1.389(12) . ?
C202 H202 0.9500 . ?
C203 C204 1.362(11) . ?
C203 H203 0.9500 . ?
C204 C205 1.390(10) . ?
C204 H204 0.9500 . ?
C205 H205 0.9500 . ?
C206 C30B 1.366(19) . ?
C206 C207 1.37(2) . ?
C206 C34B 1.37(2) . ?
C206 C211 1.43(3) . ?
C107 C108 1.38(2) . ?
C107 H107 0.9500 . ?
C108 C109 1.29(5) . ?
C108 H108 0.9500 . ?
C109 C110 1.40(5) . ?
C109 H109 0.9500 . ?
C110 C111 1.34(4) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C207 C208 1.37(3) . ?
C207 H207 0.9500 . ?
C211 C210 1.38(7) . ?
C211 H211 0.9500 . ?
C208 C209 1.39(5) . ?
C208 H208 0.9500 . ?
C209 C210 1.32(9) . ?
C209 H209 0.9500 . ?
C210 H210 0.9500 . ?
C20B C21B 1.36(2) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.38(5) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.34(4) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.40(4) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
C30B C31B 1.39(2) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.24(3) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.48(6) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.38(6) . ?
C33B H33B 0.9500 . ?
C34B H34B 0.9500 . ?

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
N2 In1 N1 76.5(3) . . ?
N2 In1 Cl1 88.06(17) . . ?
N1 In1 Cl1 89.19(17) . . ?
N2 In1 Se3 93.73(17) . . ?
N1 In1 Se3 96.63(17) . . ?
Cl1 In1 Se3 174.17(5) . . ?
N2 In1 Se1 168.17(18) . . ?
N1 In1 Se1 92.10(19) . . ?
Cl1 In1 Se1 88.67(6) . . ?
Se3 In1 Se1 90.66(3) . . ?
N2 In1 Se2 96.02(17) . . ?
N1 In1 Se2 171.82(19) . . ?
Cl1 In1 Se2 87.25(5) . . ?
Se3 In1 Se2 87.04(3) . . ?
Se1 In1 Se2 95.18(3) . . ?
P2 Se2 In1 92.87(5) . . ?
C1 Se3 In1 91.5(2) . . ?
P1 Se1 In1 92.73(6) . . ?
C1 P1 C100 105.8(3) . . ?
C1 P1 C106 112.9(4) . . ?
C100 P1 C106 105.5(3) . . ?
C1 P1 Se1 115.9(2) . . ?
C100 P1 Se1 109.9(2) . . ?
C106 P1 Se1 106.4(3) . . ?
C1 P2 C200 107.7(3) . . ?
C1 P2 C206 112.9(3) . . ?
C200 P2 C206 100.8(3) . . ?
C1 P2 Se2 117.2(2) . . ?
C200 P2 Se2 109.8(2) . . ?
C206 P2 Se2 107.1(2) . . ?
C11 N1 C12 111.3(9) . . ?
C11 N1 C10 107.4(8) . . ?
C12 N1 C10 108.2(9) . . ?
C11 N1 In1 114.2(5) . . ?
C12 N1 In1 105.0(6) . . ?
C10 N1 In1 110.6(5) . . ?
C14 N2 C15 108.9(8) . . ?
C14 N2 C13 113.0(9) . . ?
C15 N2 C13 107.7(9) . . ?
C14 N2 In1 111.9(5) . . ?
C15 N2 In1 112.4(5) . . ?
C13 N2 In1 102.8(6) . . ?
P2 C1 P1 124.1(4) . . ?
P2 C1 Se3 106.1(4) . . ?
P1 C1 Se3 107.0(3) . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N1 114.4(10) . . ?
C13 C12 H12A 108.7 . . ?
N1 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
N1 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C12 C13 N2 116.9(11) . . ?
C12 C13 H13A 108.1 . . ?
N2 C13 H13A 108.1 . . ?
C12 C13 H13B 108.1 . . ?
N2 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C105 C100 C101 119.0(7) . . ?
C105 C100 P1 120.5(5) . . ?
C101 C100 P1 120.5(5) . . ?
C102 C101 C100 120.9(7) . . ?
C102 C101 H101 119.5 . . ?
C100 C101 H101 119.5 . . ?
C101 C102 C103 119.4(7) . . ?
C101 C102 H102 120.3 . . ?
C103 C102 H102 120.3 . . ?
C104 C103 C102 119.5(7) . . ?
C104 C103 H103 120.2 . . ?
C102 C103 H103 120.2 . . ?
C103 C104 C105 121.3(8) . . ?
C103 C104 H104 119.3 . . ?
C105 C104 H104 119.3 . . ?
C100 C105 C104 119.8(8) . . ?
C100 C105 H105 120.1 . . ?
C104 C105 H105 120.1 . . ?
C24B C106 C107 97.9(13) . . ?
C24B C106 C111 25.9(9) . . ?
C107 C106 C111 119.1(14) . . ?
C24B C106 C20B 114.1(15) . . ?
C107 C106 C20B 45.9(10) . . ?
C111 C106 C20B 116.7(15) . . ?
C24B C106 P1 130.2(14) . . ?
C107 C106 P1 120.9(9) . . ?
C111 C106 P1 117.9(12) . . ?
C20B C106 P1 115.3(8) . . ?
C201 C200 C205 117.9(6) . . ?
C201 C200 P2 122.1(5) . . ?
C205 C200 P2 119.6(5) . . ?
C200 C201 C202 121.2(7) . . ?
C200 C201 H201 119.4 . . ?
C202 C201 H201 119.4 . . ?
C203 C202 C201 119.8(8) . . ?
C203 C202 H202 120.1 . . ?
C201 C202 H202 120.1 . . ?
C204 C203 C202 119.9(7) . . ?
C204 C203 H203 120.1 . . ?
C202 C203 H203 120.1 . . ?
C203 C204 C205 119.7(8) . . ?
C203 C204 H204 120.1 . . ?
C205 C204 H204 120.1 . . ?
C204 C205 C200 121.3(7) . . ?
C204 C205 H205 119.3 . . ?
C200 C205 H205 119.3 . . ?
C30B C206 C207 50.6(11) . . ?
C30B C206 C34B 117.1(12) . . ?
C207 C206 C34B 96.0(14) . . ?
C30B C206 C211 106.4(13) . . ?
C207 C206 C211 118.4(14) . . ?
C34B C206 C211 37.5(11) . . ?
C30B C206 P2 120.8(8) . . ?
C207 C206 P2 121.6(10) . . ?
C34B C206 P2 122.1(10) . . ?
C211 C206 P2 118.6(11) . . ?
C106 C107 C108 118.9(16) . . ?
C106 C107 H107 120.5 . . ?
C108 C107 H107 120.5 . . ?
C109 C108 C107 120(2) . . ?
C109 C108 H108 120.2 . . ?
C107 C108 H108 120.2 . . ?
C108 C109 C110 123(3) . . ?
C108 C109 H109 118.6 . . ?
C110 C109 H109 118.6 . . ?
C111 C110 C109 117(3) . . ?
C111 C110 H110 121.4 . . ?
C109 C110 H110 121.4 . . ?
C110 C111 C106 120(2) . . ?
C110 C111 H111 120.0 . . ?
C106 C111 H111 120.0 . . ?
C206 C207 C208 123(2) . . ?
C206 C207 H207 118.7 . . ?
C208 C207 H207 118.7 . . ?
C210 C211 C206 116(4) . . ?
C210 C211 H211 121.8 . . ?
C206 C211 H211 121.8 . . ?
C207 C208 C209 118(3) . . ?
C207 C208 H208 120.8 . . ?
C209 C208 H208 120.8 . . ?
C210 C209 C208 120(4) . . ?
C210 C209 H209 120.0 . . ?
C208 C209 H209 120.0 . . ?
C209 C210 C211 124(6) . . ?
C209 C210 H210 118.0 . . ?
C211 C210 H210 118.0 . . ?
C21B C20B C106 120.0(16) . . ?
C21B C20B H20B 120.0 . . ?
C106 C20B H20B 120.0 . . ?
C20B C21B C22B 123(2) . . ?
C20B C21B H21B 118.6 . . ?
C22B C21B H21B 118.6 . . ?
C23B C22B C21B 115(3) . . ?
C23B C22B H22B 122.3 . . ?
C21B C22B H22B 122.3 . . ?
C22B C23B C24B 125(3) . . ?
C22B C23B H23B 117.6 . . ?
C24B C23B H23B 117.6 . . ?
C106 C24B C23B 122(2) . . ?
C106 C24B H24B 119.0 . . ?
C23B C24B H24B 119.0 . . ?
C206 C30B C31B 119.6(17) . . ?
C206 C30B H30B 120.2 . . ?
C31B C30B H30B 120.2 . . ?
C32B C31B C30B 123(2) . . ?
C32B C31B H31B 118.3 . . ?
C30B C31B H31B 118.3 . . ?
C31B C32B C33B 122(3) . . ?
C31B C32B H32B 119.1 . . ?
C33B C32B H32B 119.1 . . ?
C34B C33B C32B 113(4) . . ?
C34B C33B H33B 123.5 . . ?
C32B C33B H33B 123.5 . . ?
C206 C34B C33B 125(3) . . ?
C206 C34B H34B 117.5 . . ?
C33B C34B H34B 117.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 In1 Se2 P2 -119.20(17) . . . . ?
N1 In1 Se2 P2 -142.7(11) . . . . ?
Cl1 In1 Se2 P2 153.05(7) . . . . ?
Se3 In1 Se2 P2 -25.76(5) . . . . ?
Se1 In1 Se2 P2 64.64(6) . . . . ?
N2 In1 Se3 C1 146.9(3) . . . . ?
N1 In1 Se3 C1 -136.3(3) . . . . ?
Cl1 In1 Se3 C1 39.2(6) . . . . ?
Se1 In1 Se3 C1 -44.1(2) . . . . ?
Se2 In1 Se3 C1 51.0(2) . . . . ?
N2 In1 Se1 P1 129.1(8) . . . . ?
N1 In1 Se1 P1 113.89(17) . . . . ?
Cl1 In1 Se1 P1 -156.97(7) . . . . ?
Se3 In1 Se1 P1 17.24(6) . . . . ?
Se2 In1 Se1 P1 -69.85(6) . . . . ?
In1 Se1 P1 C1 18.7(3) . . . . ?
In1 Se1 P1 C100 -101.1(2) . . . . ?
In1 Se1 P1 C106 145.2(3) . . . . ?
In1 Se2 P2 C1 -8.6(3) . . . . ?
In1 Se2 P2 C200 114.6(2) . . . . ?
In1 Se2 P2 C206 -136.8(2) . . . . ?
N2 In1 N1 C11 -112.0(7) . . . . ?
Cl1 In1 N1 C11 -23.8(7) . . . . ?
Se3 In1 N1 C11 155.8(7) . . . . ?
Se1 In1 N1 C11 64.9(7) . . . . ?
Se2 In1 N1 C11 -87.9(13) . . . . ?
N2 In1 N1 C12 10.3(8) . . . . ?
Cl1 In1 N1 C12 98.5(8) . . . . ?
Se3 In1 N1 C12 -82.0(8) . . . . ?
Se1 In1 N1 C12 -172.9(8) . . . . ?
Se2 In1 N1 C12 34.4(15) . . . . ?
N2 In1 N1 C10 126.8(7) . . . . ?
Cl1 In1 N1 C10 -145.0(6) . . . . ?
Se3 In1 N1 C10 34.5(7) . . . . ?
Se1 In1 N1 C10 -56.4(6) . . . . ?
Se2 In1 N1 C10 150.8(10) . . . . ?
N1 In1 N2 C14 -106.5(7) . . . . ?
Cl1 In1 N2 C14 163.8(7) . . . . ?
Se3 In1 N2 C14 -10.6(7) . . . . ?
Se1 In1 N2 C14 -122.1(9) . . . . ?
Se2 In1 N2 C14 76.8(7) . . . . ?
N1 In1 N2 C15 130.6(7) . . . . ?
Cl1 In1 N2 C15 40.9(7) . . . . ?
Se3 In1 N2 C15 -133.5(7) . . . . ?
Se1 In1 N2 C15 115.0(9) . . . . ?
Se2 In1 N2 C15 -46.1(7) . . . . ?
N1 In1 N2 C13 15.0(7) . . . . ?
Cl1 In1 N2 C13 -74.6(7) . . . . ?
Se3 In1 N2 C13 110.9(7) . . . . ?
Se1 In1 N2 C13 -0.6(12) . . . . ?
Se2 In1 N2 C13 -161.7(7) . . . . ?
C200 P2 C1 P1 166.3(4) . . . . ?
C206 P2 C1 P1 55.9(5) . . . . ?
Se2 P2 C1 P1 -69.3(5) . . . . ?
C200 P2 C1 Se3 -69.4(4) . . . . ?
C206 P2 C1 Se3 -179.8(3) . . . . ?
Se2 P2 C1 Se3 55.0(4) . . . . ?
C100 P1 C1 P2 -176.3(4) . . . . ?
C106 P1 C1 P2 -61.4(6) . . . . ?
Se1 P1 C1 P2 61.7(5) . . . . ?
C100 P1 C1 Se3 59.8(4) . . . . ?
C106 P1 C1 Se3 174.7(3) . . . . ?
Se1 P1 C1 Se3 -62.2(3) . . . . ?
In1 Se3 C1 P2 -68.2(3) . . . . ?
In1 Se3 C1 P1 66.1(3) . . . . ?
C11 N1 C12 C13 85.8(13) . . . . ?
C10 N1 C12 C13 -156.5(12) . . . . ?
In1 N1 C12 C13 -38.3(14) . . . . ?
N1 C12 C13 N2 61.3(17) . . . . ?
C14 N2 C13 C12 76.5(13) . . . . ?
C15 N2 C13 C12 -163.2(11) . . . . ?
In1 N2 C13 C12 -44.4(13) . . . . ?
C1 P1 C100 C105 -149.2(6) . . . . ?
C106 P1 C100 C105 91.0(7) . . . . ?
Se1 P1 C100 C105 -23.4(7) . . . . ?
C1 P1 C100 C101 30.4(7) . . . . ?
C106 P1 C100 C101 -89.5(6) . . . . ?
Se1 P1 C100 C101 156.1(5) . . . . ?
C105 C100 C101 C102 1.2(11) . . . . ?
P1 C100 C101 C102 -178.3(6) . . . . ?
C100 C101 C102 C103 -1.0(11) . . . . ?
C101 C102 C103 C104 -0.4(12) . . . . ?
C102 C103 C104 C105 1.5(14) . . . . ?
C101 C100 C105 C104 -0.1(12) . . . . ?
P1 C100 C105 C104 179.4(7) . . . . ?
C103 C104 C105 C100 -1.2(15) . . . . ?
C1 P1 C106 C24B 127.5(13) . . . . ?
C100 P1 C106 C24B -117.4(13) . . . . ?
Se1 P1 C106 C24B -0.7(14) . . . . ?
C1 P1 C106 C107 -96.8(11) . . . . ?
C100 P1 C106 C107 18.2(12) . . . . ?
Se1 P1 C106 C107 134.9(11) . . . . ?
C1 P1 C106 C111 99.8(12) . . . . ?
C100 P1 C106 C111 -145.2(11) . . . . ?
Se1 P1 C106 C111 -28.4(12) . . . . ?
C1 P1 C106 C20B -44.7(10) . . . . ?
C100 P1 C106 C20B 70.4(10) . . . . ?
Se1 P1 C106 C20B -172.9(9) . . . . ?
C1 P2 C200 C201 154.1(6) . . . . ?
C206 P2 C200 C201 -87.4(7) . . . . ?
Se2 P2 C200 C201 25.4(7) . . . . ?
C1 P2 C200 C205 -33.5(7) . . . . ?
C206 P2 C200 C205 85.0(6) . . . . ?
Se2 P2 C200 C205 -162.2(5) . . . . ?
C205 C200 C201 C202 -3.1(11) . . . . ?
P2 C200 C201 C202 169.4(6) . . . . ?
C200 C201 C202 C203 0.5(12) . . . . ?
C201 C202 C203 C204 1.0(12) . . . . ?
C202 C203 C204 C205 0.0(11) . . . . ?
C203 C204 C205 C200 -2.7(12) . . . . ?
C201 C200 C205 C204 4.2(11) . . . . ?
P2 C200 C205 C204 -168.5(6) . . . . ?
C1 P2 C206 C30B -97.4(12) . . . . ?
C200 P2 C206 C30B 147.9(12) . . . . ?
Se2 P2 C206 C30B 33.1(12) . . . . ?
C1 P2 C206 C207 -157.4(12) . . . . ?
C200 P2 C206 C207 88.0(13) . . . . ?
Se2 P2 C206 C207 -26.8(13) . . . . ?
C1 P2 C206 C34B 80.5(14) . . . . ?
C200 P2 C206 C34B -34.1(14) . . . . ?
Se2 P2 C206 C34B -148.9(13) . . . . ?
C1 P2 C206 C211 36.9(12) . . . . ?
C200 P2 C206 C211 -77.7(12) . . . . ?
Se2 P2 C206 C211 167.5(11) . . . . ?
C24B C106 C107 C108 -35(2) . . . . ?
C111 C106 C107 C108 -19(3) . . . . ?
C20B C106 C107 C108 82(2) . . . . ?
P1 C106 C107 C108 178.1(14) . . . . ?
C106 C107 C108 C109 11(3) . . . . ?
C107 C108 C109 C110 0(4) . . . . ?
C108 C109 C110 C111 -3(4) . . . . ?
C109 C110 C111 C106 -5(3) . . . . ?
C24B C106 C111 C110 54(4) . . . . ?
C107 C106 C111 C110 16(3) . . . . ?
C20B C106 C111 C110 -36(2) . . . . ?
P1 C106 C111 C110 179.9(17) . . . . ?
C30B C206 C207 C208 89(3) . . . . ?
C34B C206 C207 C208 -31(3) . . . . ?
C211 C206 C207 C208 1(3) . . . . ?
P2 C206 C207 C208 -165.1(19) . . . . ?
C30B C206 C211 C210 -50(3) . . . . ?
C207 C206 C211 C210 4(3) . . . . ?
C34B C206 C211 C210 64(3) . . . . ?
P2 C206 C211 C210 170.2(19) . . . . ?
C206 C207 C208 C209 -4(4) . . . . ?
C207 C208 C209 C210 3(4) . . . . ?
C208 C209 C210 C211 2(5) . . . . ?
C206 C211 C210 C209 -6(4) . . . . ?
C24B C106 C20B C21B 8(2) . . . . ?
C107 C106 C20B C21B -69(2) . . . . ?
C111 C106 C20B C21B 36(2) . . . . ?
P1 C106 C20B C21B -178.8(15) . . . . ?
C106 C20B C21B C22B -9(4) . . . . ?
C20B C21B C22B C23B 7(5) . . . . ?
C21B C22B C23B C24B -5(5) . . . . ?
C107 C106 C24B C23B 39(2) . . . . ?
C111 C106 C24B C23B -108(6) . . . . ?
C20B C106 C24B C23B -6(2) . . . . ?
P1 C106 C24B C23B -178.3(15) . . . . ?
C22B C23B C24B C106 5(4) . . . . ?
C207 C206 C30B C31B -73(2) . . . . ?
C34B C206 C30B C31B 1(3) . . . . ?
C211 C206 C30B C31B 40(3) . . . . ?
P2 C206 C30B C31B 179.2(16) . . . . ?
C206 C30B C31B C32B -4(4) . . . . ?
C30B C31B C32B C33B 2(5) . . . . ?
C31B C32B C33B C34B 2(6) . . . . ?
C30B C206 C34B C33B 3(4) . . . . ?
C207 C206 C34B C33B 52(4) . . . . ?
C211 C206 C34B C33B -78(4) . . . . ?
P2 C206 C34B C33B -175(3) . . . . ?
C32B C33B C34B C206 -5(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.478
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.133

data_compound_(TMEDA)InCl[(S)C(PPh2S)2]_10b
_database_code_depnum_ccdc_archive 'CCDC 821788'
#TrackingRef '- CrystalData.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H36 Cl In N2 P2 S3'
_chemical_formula_sum            'C31 H36 Cl In N2 P2 S3'
_chemical_formula_weight         745.01

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'
N N 0.0061 0.0033 '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'
In In -0.7276 1.3100 '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 '
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   17.380(4)
_cell_length_b                   16.863(3)
_cell_length_c                   11.805(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.59(3)
_cell_angle_gamma                90.00
_cell_volume                     3279.2(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5759
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      25.02

_exptl_crystal_description       block
_exptl_crystal_colour            pale-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    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8077
_exptl_absorpt_correction_T_max  0.8417
_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            5759
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5759
_reflns_number_gt                4625
_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^+28.3245P] 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         5759
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1344
_refine_ls_wR_factor_gt          0.1189
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.75702(3) -0.07996(3) 0.99872(4) 0.02935(15) Uani 1 1 d . G .
Cl1 Cl 0.80399(11) -0.08643(12) 1.22039(15) 0.0414(4) Uani 1 1 d . . .
S1 S 0.87090(11) 0.02362(14) 1.00654(16) 0.0456(5) Uani 1 1 d . . .
S2 S 0.64994(11) 0.02764(11) 1.01523(15) 0.0325(4) Uani 1 1 d . . .
S3 S 0.70057(10) -0.05957(10) 0.77413(14) 0.0290(4) Uani 1 1 d . . .
P1 P 0.81220(11) 0.07014(13) 0.84278(16) 0.0368(5) Uani 1 1 d . E .
P2 P 0.63961(10) 0.07837(11) 0.85529(15) 0.0276(4) Uani 1 1 d . F .
N1 N 0.8468(4) -0.1896(4) 0.9929(6) 0.0515(18) Uani 1 1 d . G .
N2 N 0.6745(4) -0.1942(4) 0.9925(6) 0.0447(16) Uani 1 1 d . . .
C1 C 0.7087(4) 0.0469(4) 0.7858(6) 0.0287(15) Uani 1 1 d . . .
C10 C 0.8756(6) -0.1818(7) 0.8890(8) 0.078(3) Uani 1 1 d . . .
H10A H 0.8289 -0.1778 0.8160 0.117 Uiso 1 1 calc R . .
H10B H 0.9081 -0.2283 0.8841 0.117 Uiso 1 1 calc R . .
H10C H 0.9090 -0.1339 0.8978 0.117 Uiso 1 1 calc R . .
C11 C 0.9170(5) -0.1957(6) 1.1007(8) 0.071(3) Uani 1 1 d . . .
H11A H 0.8985 -0.2017 1.1705 0.107 Uiso 1 1 calc R . .
H11B H 0.9501 -0.1477 1.1096 0.107 Uiso 1 1 calc R . .
H11C H 0.9495 -0.2420 1.0945 0.107 Uiso 1 1 calc R . .
C12 C 0.7964(7) -0.2625(6) 0.9803(10) 0.076(3) Uani 1 1 d . . .
H12A H 0.8151 -0.3024 0.9335 0.092 Uiso 1 1 calc R A 1
H12B H 0.8038 -0.2851 1.0606 0.092 Uiso 1 1 calc R A 1
C14 C 0.6120(8) -0.2041(8) 0.8802(9) 0.120(6) Uani 1 1 d . G .
H14A H 0.6363 -0.2056 0.8159 0.179 Uiso 1 1 calc R B 1
H14B H 0.5739 -0.1596 0.8670 0.179 Uiso 1 1 calc R B 1
H14C H 0.5830 -0.2539 0.8808 0.179 Uiso 1 1 calc R B 1
C15 C 0.6363(10) -0.1955(8) 1.0830(10) 0.133(7) Uani 1 1 d . G .
H15A H 0.6774 -0.1884 1.1615 0.200 Uiso 1 1 calc R . .
H15B H 0.6089 -0.2466 1.0810 0.200 Uiso 1 1 calc R . .
H15C H 0.5964 -0.1526 1.0688 0.200 Uiso 1 1 calc R . .
C100 C 0.8562(4) 0.0311(5) 0.7333(6) 0.0367(18) Uani 1 1 d . . .
C101 C 0.8100(4) 0.0239(5) 0.6150(6) 0.042(2) Uani 1 1 d . . .
H101 H 0.7547 0.0399 0.5894 0.050 Uiso 1 1 calc R . .
C102 C 0.8444(5) -0.0068(5) 0.5331(7) 0.047(2) Uani 1 1 d . . .
H102 H 0.8122 -0.0118 0.4515 0.056 Uiso 1 1 calc R . .
C103 C 0.9247(5) -0.0302(5) 0.5686(7) 0.050(2) Uani 1 1 d . . .
H103 H 0.9478 -0.0521 0.5127 0.060 Uiso 1 1 calc R . .
C104 C 0.9702(5) -0.0211(6) 0.6860(8) 0.063(3) Uani 1 1 d . . .
H104 H 1.0259 -0.0357 0.7107 0.075 Uiso 1 1 calc R . .
C105 C 0.9376(5) 0.0087(6) 0.7699(7) 0.052(2) Uani 1 1 d . . .
H105 H 0.9702 0.0138 0.8512 0.062 Uiso 1 1 calc R . .
C106 C 0.8330(5) 0.1754(5) 0.8511(7) 0.052(2) Uani 1 1 d . . .
C109 C 0.8606(7) 0.3367(7) 0.8589(12) 0.080(4) Uani 1 1 d . . .
H109 H 0.8762 0.3908 0.8605 0.096 Uiso 1 1 calc R C 1
C200 C 0.5391(4) 0.0609(4) 0.7509(6) 0.0286(15) Uani 1 1 d . . .
C201 C 0.4737(4) 0.0483(5) 0.7921(7) 0.0441(19) Uani 1 1 d . . .
H201 H 0.4827 0.0405 0.8750 0.053 Uiso 1 1 calc R . .
C202 C 0.3951(5) 0.0469(5) 0.7125(8) 0.048(2) Uani 1 1 d . . .
H202 H 0.3507 0.0367 0.7408 0.058 Uiso 1 1 calc R . .
C203 C 0.3817(5) 0.0601(4) 0.5939(8) 0.046(2) Uani 1 1 d . . .
H203 H 0.3276 0.0618 0.5405 0.056 Uiso 1 1 calc R . .
C204 C 0.4460(5) 0.0711(4) 0.5503(7) 0.046(2) Uani 1 1 d . . .
H204 H 0.4365 0.0785 0.4672 0.056 Uiso 1 1 calc R . .
C205 C 0.5249(5) 0.0711(4) 0.6296(6) 0.0384(17) Uani 1 1 d . . .
H205 H 0.5694 0.0782 0.6002 0.046 Uiso 1 1 calc R . .
C206 C 0.6394(4) 0.1851(4) 0.8729(6) 0.0342(16) Uani 1 1 d . . .
C209 C 0.6332(8) 0.3480(6) 0.8885(12) 0.087(4) Uani 1 1 d . . .
H209 H 0.6448 0.4025 0.9066 0.104 Uiso 1 1 calc R D 1
C107 C 0.7861(9) 0.2315(9) 0.7436(13) 0.039(3) Uani 0.496(7) 1 d P E 1
H107 H 0.7473 0.2089 0.6754 0.047 Uiso 0.496(7) 1 calc PR E 1
C108 C 0.8000(11) 0.3132(9) 0.7459(16) 0.048(3) Uani 0.496(7) 1 d P E 1
H108 H 0.7737 0.3487 0.6829 0.058 Uiso 0.496(7) 1 calc PR E 1
C110 C 0.8925(13) 0.3042(13) 0.944(2) 0.053(4) Uani 0.496(7) 1 d P E 1
H110 H 0.9271 0.3313 1.0113 0.064 Uiso 0.496(7) 1 calc PR E 1
C111 C 0.8797(12) 0.2215(13) 0.947(2) 0.049(4) Uani 0.496(7) 1 d P E 1
H111 H 0.9049 0.1951 1.0205 0.059 Uiso 0.496(7) 1 calc PR E 1
C207 C 0.6240(13) 0.2150(10) 0.9641(16) 0.047(3) Uani 0.469(8) 1 d P F 1
H207 H 0.6216 0.1827 1.0289 0.056 Uiso 0.469(8) 1 calc PR F 1
C208 C 0.6110(15) 0.2972(13) 0.9636(18) 0.068(4) Uani 0.469(8) 1 d P F 1
H208 H 0.5859 0.3185 1.0175 0.081 Uiso 0.469(8) 1 calc PR F 1
C210 C 0.6373(14) 0.3116(15) 0.780(3) 0.058(5) Uani 0.469(8) 1 d P F 1
H210 H 0.6321 0.3430 0.7108 0.069 Uiso 0.469(8) 1 calc PR F 1
C211 C 0.6486(13) 0.2320(12) 0.7773(19) 0.053(4) Uani 0.469(8) 1 d P F 1
H211 H 0.6623 0.2081 0.7135 0.064 Uiso 0.469(8) 1 calc PR F 1
C13 C 0.714(2) -0.2471(15) 0.924(3) 0.078(13) Uani 0.34(2) 1 d P G 1
H13A H 0.6850 -0.2983 0.9084 0.094 Uiso 0.34(2) 1 calc PR G 1
H13B H 0.7082 -0.2221 0.8458 0.094 Uiso 0.34(2) 1 calc PR G 1
C20B C 0.8534(9) 0.2075(9) 0.7621(13) 0.039(3) Uani 0.504(7) 1 d P E 2
H20B H 0.8581 0.1766 0.6973 0.047 Uiso 0.504(7) 1 calc PR E 2
C21B C 0.8673(11) 0.2872(9) 0.7683(15) 0.048(3) Uani 0.504(7) 1 d P E 2
H21B H 0.8828 0.3109 0.7058 0.058 Uiso 0.504(7) 1 calc PR E 2
C23B C 0.8620(12) 0.2867(12) 0.9696(19) 0.049(4) Uani 0.504(7) 1 d P E 2
H23B H 0.8730 0.3119 1.0451 0.059 Uiso 0.504(7) 1 calc PR E 2
C24B C 0.8475(12) 0.2066(12) 0.960(2) 0.053(4) Uani 0.504(7) 1 d P E 2
H24B H 0.8478 0.1751 1.0271 0.064 Uiso 0.504(7) 1 calc PR E 2
C30B C 0.6829(11) 0.2236(9) 0.9820(14) 0.047(3) Uani 0.531(8) 1 d P F 2
H30B H 0.7112 0.1919 1.0488 0.056 Uiso 0.531(8) 1 calc PR F 2
C31B C 0.6855(13) 0.3038(11) 0.9942(16) 0.068(4) Uani 0.531(8) 1 d P F 2
H31B H 0.7181 0.3297 1.0647 0.081 Uiso 0.531(8) 1 calc PR F 2
C33B C 0.5989(13) 0.3195(13) 0.795(2) 0.058(5) Uani 0.531(8) 1 d P F 2
H33B H 0.5722 0.3523 0.7289 0.069 Uiso 0.531(8) 1 calc PR F 2
C34B C 0.5978(12) 0.2366(11) 0.7822(16) 0.053(4) Uani 0.531(8) 1 d P F 2
H34B H 0.5669 0.2146 0.7074 0.064 Uiso 0.531(8) 1 calc PR F 2
C13B C 0.7333(9) -0.2614(7) 1.0457(13) 0.060(5) Uani 0.66(2) 1 d P G 2
H13C H 0.7040 -0.3126 1.0349 0.072 Uiso 0.66(2) 1 calc PR G 2
H13D H 0.7600 -0.2525 1.1323 0.072 Uiso 0.66(2) 1 calc PR G 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
In1 0.0295(3) 0.0348(3) 0.0242(2) -0.0013(2) 0.00906(19) 0.0041(2)
Cl1 0.0489(11) 0.0468(11) 0.0263(9) 0.0016(8) 0.0090(8) 0.0078(9)
S1 0.0258(9) 0.0820(16) 0.0265(9) -0.0079(10) 0.0048(8) -0.0123(10)
S2 0.0327(9) 0.0401(11) 0.0289(9) 0.0046(8) 0.0159(7) 0.0075(8)
S3 0.0265(8) 0.0342(10) 0.0258(8) -0.0027(7) 0.0076(7) 0.0000(7)
P1 0.0286(9) 0.0573(13) 0.0268(9) -0.0075(9) 0.0120(8) -0.0149(9)
P2 0.0261(9) 0.0315(10) 0.0253(8) -0.0002(8) 0.0085(7) 0.0015(8)
N1 0.054(4) 0.055(5) 0.042(4) -0.010(3) 0.011(3) 0.020(4)
N2 0.054(4) 0.033(4) 0.048(4) -0.009(3) 0.017(3) 0.000(3)
C1 0.024(3) 0.040(4) 0.026(3) -0.004(3) 0.013(3) -0.001(3)
C10 0.070(7) 0.121(10) 0.050(6) -0.007(6) 0.028(5) 0.043(7)
C11 0.053(6) 0.092(8) 0.055(6) -0.014(5) -0.002(5) 0.036(5)
C12 0.085(8) 0.061(7) 0.082(7) -0.018(6) 0.023(6) 0.029(6)
C14 0.124(11) 0.152(13) 0.050(6) 0.026(7) -0.017(6) -0.101(10)
C15 0.209(16) 0.134(12) 0.076(8) -0.016(8) 0.072(10) -0.128(12)
C100 0.028(4) 0.058(5) 0.027(4) -0.009(3) 0.013(3) -0.017(3)
C101 0.029(4) 0.068(6) 0.034(4) -0.013(4) 0.018(3) -0.019(4)
C102 0.038(4) 0.069(6) 0.036(4) -0.010(4) 0.017(4) -0.021(4)
C103 0.044(5) 0.071(6) 0.046(5) -0.014(4) 0.029(4) -0.013(4)
C104 0.031(4) 0.106(8) 0.059(6) -0.011(5) 0.027(4) -0.006(5)
C105 0.034(4) 0.088(7) 0.040(4) -0.011(4) 0.019(4) -0.018(4)
C106 0.052(5) 0.071(6) 0.046(5) -0.025(4) 0.036(4) -0.034(5)
C109 0.081(8) 0.078(8) 0.106(9) -0.044(7) 0.066(8) -0.047(7)
C200 0.028(3) 0.020(4) 0.035(4) -0.001(3) 0.006(3) -0.003(3)
C201 0.036(4) 0.048(5) 0.044(4) 0.006(4) 0.007(3) -0.010(4)
C202 0.034(4) 0.040(5) 0.068(6) -0.002(4) 0.013(4) -0.005(4)
C203 0.028(4) 0.031(4) 0.067(6) -0.004(4) -0.004(4) 0.007(3)
C204 0.048(5) 0.036(5) 0.039(4) -0.006(4) -0.008(4) 0.019(4)
C205 0.042(4) 0.033(4) 0.041(4) -0.003(3) 0.015(3) 0.006(3)
C206 0.032(4) 0.033(4) 0.036(4) 0.001(3) 0.008(3) 0.007(3)
C209 0.132(11) 0.042(6) 0.102(9) -0.001(6) 0.060(9) 0.017(7)
C107 0.042(6) 0.040(7) 0.035(6) -0.009(5) 0.013(5) -0.012(5)
C108 0.070(8) 0.029(6) 0.054(7) 0.004(5) 0.033(7) 0.005(6)
C110 0.038(10) 0.044(9) 0.069(11) -0.020(8) 0.006(8) -0.018(7)
C111 0.035(9) 0.053(10) 0.060(9) -0.018(7) 0.016(7) -0.008(7)
C207 0.078(10) 0.027(6) 0.034(6) -0.006(5) 0.018(8) -0.015(8)
C208 0.095(11) 0.055(8) 0.050(8) -0.007(7) 0.020(9) 0.004(10)
C210 0.053(14) 0.028(7) 0.076(10) 0.007(6) -0.002(11) 0.018(10)
C211 0.059(10) 0.044(7) 0.047(6) -0.008(5) 0.002(9) 0.002(9)
C13 0.09(3) 0.025(14) 0.08(2) -0.005(14) -0.021(18) -0.007(15)
C20B 0.042(6) 0.040(7) 0.035(6) -0.009(5) 0.013(5) -0.012(5)
C21B 0.070(8) 0.029(6) 0.054(7) 0.004(5) 0.033(7) 0.005(6)
C23B 0.035(9) 0.053(10) 0.060(9) -0.018(7) 0.016(7) -0.008(7)
C24B 0.038(10) 0.044(9) 0.069(11) -0.020(8) 0.006(8) -0.018(7)
C30B 0.078(10) 0.027(6) 0.034(6) -0.006(5) 0.018(8) -0.015(8)
C31B 0.095(11) 0.055(8) 0.050(8) -0.007(7) 0.020(9) 0.004(10)
C33B 0.053(14) 0.028(7) 0.076(10) 0.007(6) -0.002(11) 0.018(10)
C34B 0.059(10) 0.044(7) 0.047(6) -0.008(5) 0.002(9) 0.002(9)
C13B 0.069(10) 0.022(7) 0.066(10) 0.000(6) -0.009(7) 0.011(6)

_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
In1 N2 2.390(7) . ?
In1 N1 2.434(6) . ?
In1 Cl1 2.4828(18) . ?
In1 S3 2.5400(18) . ?
In1 S1 2.619(2) . ?
In1 S2 2.6504(18) . ?
S1 P1 2.034(3) . ?
S2 P2 2.028(2) . ?
S3 C1 1.803(7) . ?
P1 C1 1.753(7) . ?
P1 C106 1.808(9) . ?
P1 C100 1.821(7) . ?
P2 C1 1.739(6) . ?
P2 C200 1.812(7) . ?
P2 C206 1.813(7) . ?
N1 C11 1.459(10) . ?
N1 C10 1.470(11) . ?
N1 C12 1.490(13) . ?
N2 C15 1.426(13) . ?
N2 C14 1.431(11) . ?
N2 C13 1.51(3) . ?
N2 C13B 1.520(13) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.39(3) . ?
C12 C13B 1.530(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 C13 1.84(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C100 C101 1.376(10) . ?
C100 C105 1.394(11) . ?
C101 C102 1.389(10) . ?
C101 H101 0.9500 . ?
C102 C103 1.381(11) . ?
C102 H102 0.9500 . ?
C103 C104 1.368(11) . ?
C103 H103 0.9500 . ?
C104 C105 1.383(11) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 C20B 1.327(16) . ?
C106 C24B 1.34(2) . ?
C106 C111 1.40(2) . ?
C106 C107 1.584(18) . ?
C109 C110 1.12(2) . ?
C109 C21B 1.389(18) . ?
C109 C108 1.47(2) . ?
C109 C23B 1.55(2) . ?
C109 H109 0.9500 . ?
C200 C205 1.384(10) . ?
C200 C201 1.388(10) . ?
C201 C202 1.390(10) . ?
C201 H201 0.9500 . ?
C202 C203 1.362(12) . ?
C202 H202 0.9500 . ?
C203 C204 1.384(12) . ?
C203 H203 0.9500 . ?
C204 C205 1.392(10) . ?
C204 H204 0.9500 . ?
C205 H205 0.9500 . ?
C206 C207 1.292(19) . ?
C206 C34B 1.389(19) . ?
C206 C30B 1.425(17) . ?
C206 C211 1.43(2) . ?
C209 C33B 1.18(3) . ?
C209 C208 1.37(2) . ?
C209 C210 1.45(3) . ?
C209 C31B 1.49(2) . ?
C209 H209 0.9500 . ?
C107 C108 1.40(2) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C110 C111 1.41(3) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C207 C208 1.40(3) . ?
C207 H207 0.9500 . ?
C208 H208 0.9500 . ?
C210 C211 1.36(3) . ?
C210 H210 0.9500 . ?
C211 H211 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C20B C21B 1.36(2) . ?
C20B H20B 0.9500 . ?
C21B H21B 0.9500 . ?
C23B C24B 1.37(3) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
C30B C31B 1.36(2) . ?
C30B H30B 0.9500 . ?
C31B H31B 0.9500 . ?
C33B C34B 1.41(3) . ?
C33B H33B 0.9500 . ?
C34B H34B 0.9500 . ?
C13B H13C 0.9900 . ?
C13B H13D 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
N2 In1 N1 76.7(2) . . ?
N2 In1 Cl1 89.39(17) . . ?
N1 In1 Cl1 89.90(16) . . ?
N2 In1 S3 92.80(17) . . ?
N1 In1 S3 96.37(16) . . ?
Cl1 In1 S3 173.68(6) . . ?
N2 In1 S1 168.07(17) . . ?
N1 In1 S1 91.3(2) . . ?
Cl1 In1 S1 90.07(7) . . ?
S3 In1 S1 89.01(6) . . ?
N2 In1 S2 97.22(16) . . ?
N1 In1 S2 173.44(19) . . ?
Cl1 In1 S2 87.44(6) . . ?
S3 In1 S2 86.41(6) . . ?
S1 In1 S2 94.66(7) . . ?
P1 S1 In1 94.54(9) . . ?
P2 S2 In1 94.37(8) . . ?
C1 S3 In1 93.5(2) . . ?
C1 P1 C106 113.8(4) . . ?
C1 P1 C100 105.0(3) . . ?
C106 P1 C100 105.8(3) . . ?
C1 P1 S1 114.9(2) . . ?
C106 P1 S1 107.2(3) . . ?
C100 P1 S1 109.8(3) . . ?
C1 P2 C200 106.9(3) . . ?
C1 P2 C206 112.6(3) . . ?
C200 P2 C206 101.7(3) . . ?
C1 P2 S2 116.2(2) . . ?
C200 P2 S2 110.2(2) . . ?
C206 P2 S2 108.4(2) . . ?
C11 N1 C10 108.8(7) . . ?
C11 N1 C12 109.2(8) . . ?
C10 N1 C12 109.7(8) . . ?
C11 N1 In1 113.2(5) . . ?
C10 N1 In1 110.3(6) . . ?
C12 N1 In1 105.5(5) . . ?
C15 N2 C14 107.2(9) . . ?
C15 N2 C13 142.5(15) . . ?
C14 N2 C13 77.2(13) . . ?
C15 N2 C13B 95.2(10) . . ?
C14 N2 C13B 120.5(9) . . ?
C13 N2 C13B 54.5(12) . . ?
C15 N2 In1 114.0(6) . . ?
C14 N2 In1 113.1(6) . . ?
C13 N2 In1 96.8(12) . . ?
C13B N2 In1 105.7(6) . . ?
P2 C1 P1 122.0(4) . . ?
P2 C1 S3 106.9(3) . . ?
P1 C1 S3 107.3(4) . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N1 111.9(13) . . ?
C13 C12 C13B 56.5(16) . . ?
N1 C12 C13B 115.7(8) . . ?
C13 C12 H12A 109.2 . . ?
N1 C12 H12A 109.2 . . ?
C13B C12 H12A 135.0 . . ?
C13 C12 H12B 109.2 . . ?
N1 C12 H12B 109.2 . . ?
C13B C12 H12B 54.4 . . ?
H12A C12 H12B 107.9 . . ?
N2 C14 C13 53.4(11) . . ?
N2 C14 H14A 109.5 . . ?
C13 C14 H14A 65.8 . . ?
N2 C14 H14B 109.5 . . ?
C13 C14 H14B 153.2 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
C13 C14 H14C 96.6 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C101 C100 C105 119.8(7) . . ?
C101 C100 P1 120.8(6) . . ?
C105 C100 P1 119.5(5) . . ?
C100 C101 C102 119.9(7) . . ?
C100 C101 H101 120.0 . . ?
C102 C101 H101 120.0 . . ?
C103 C102 C101 120.8(7) . . ?
C103 C102 H102 119.6 . . ?
C101 C102 H102 119.6 . . ?
C104 C103 C102 118.6(7) . . ?
C104 C103 H103 120.7 . . ?
C102 C103 H103 120.7 . . ?
C103 C104 C105 122.0(8) . . ?
C103 C104 H104 119.0 . . ?
C105 C104 H104 119.0 . . ?
C104 C105 C100 118.9(7) . . ?
C104 C105 H105 120.5 . . ?
C100 C105 H105 120.5 . . ?
C20B C106 C24B 125.8(13) . . ?
C20B C106 C111 100.4(12) . . ?
C24B C106 C111 28.5(9) . . ?
C20B C106 C107 47.2(9) . . ?
C24B C106 C107 115.3(13) . . ?
C111 C106 C107 109.5(13) . . ?
C20B C106 P1 117.2(8) . . ?
C24B C106 P1 114.3(11) . . ?
C111 C106 P1 130.1(12) . . ?
C107 C106 P1 120.0(7) . . ?
C110 C109 C21B 104.8(18) . . ?
C110 C109 C108 133.5(16) . . ?
C21B C109 C108 49.5(10) . . ?
C110 C109 C23B 27.1(12) . . ?
C21B C109 C23B 109.9(13) . . ?
C108 C109 C23B 115.7(11) . . ?
C110 C109 H109 113.3 . . ?
C21B C109 H109 119.9 . . ?
C108 C109 H109 113.3 . . ?
C23B C109 H109 125.2 . . ?
C205 C200 C201 119.0(6) . . ?
C205 C200 P2 119.9(5) . . ?
C201 C200 P2 120.4(5) . . ?
C200 C201 C202 120.3(7) . . ?
C200 C201 H201 119.9 . . ?
C202 C201 H201 119.9 . . ?
C203 C202 C201 120.1(8) . . ?
C203 C202 H202 120.0 . . ?
C201 C202 H202 120.0 . . ?
C202 C203 C204 120.6(7) . . ?
C202 C203 H203 119.7 . . ?
C204 C203 H203 119.7 . . ?
C203 C204 C205 119.3(8) . . ?
C203 C204 H204 120.3 . . ?
C205 C204 H204 120.3 . . ?
C200 C205 C204 120.5(7) . . ?
C200 C205 H205 119.7 . . ?
C204 C205 H205 119.7 . . ?
C207 C206 C34B 101.8(12) . . ?
C207 C206 C30B 42.3(10) . . ?
C34B C206 C30B 114.1(11) . . ?
C207 C206 C211 123.2(13) . . ?
C34B C206 C211 37.5(9) . . ?
C30B C206 C211 107.5(11) . . ?
C207 C206 P2 119.4(9) . . ?
C34B C206 P2 123.5(9) . . ?
C30B C206 P2 122.4(8) . . ?
C211 C206 P2 117.0(10) . . ?
C33B C209 C208 100.8(18) . . ?
C33B C209 C210 31.5(12) . . ?
C208 C209 C210 114.4(17) . . ?
C33B C209 C31B 125.0(15) . . ?
C208 C209 C31B 50.8(12) . . ?
C210 C209 C31B 110.1(13) . . ?
C33B C209 H209 127.8 . . ?
C208 C209 H209 122.8 . . ?
C210 C209 H209 122.8 . . ?
C31B C209 H209 105.4 . . ?
C108 C107 C106 122.2(13) . . ?
C108 C107 H107 118.9 . . ?
C106 C107 H107 118.9 . . ?
C107 C108 C109 110.7(14) . . ?
C107 C108 H108 124.7 . . ?
C109 C108 H108 124.7 . . ?
C109 C110 C111 117.9(19) . . ?
C109 C110 H110 121.0 . . ?
C111 C110 H110 121.0 . . ?
C106 C111 C110 125.6(19) . . ?
C106 C111 H111 117.2 . . ?
C110 C111 H111 117.2 . . ?
C206 C207 C208 117.2(17) . . ?
C206 C207 H207 121.4 . . ?
C208 C207 H207 121.4 . . ?
C209 C208 C207 122.7(19) . . ?
C209 C208 H208 118.6 . . ?
C207 C208 H208 118.6 . . ?
C211 C210 C209 119(2) . . ?
C211 C210 H210 120.5 . . ?
C209 C210 H210 120.5 . . ?
C210 C211 C206 119(2) . . ?
C210 C211 H211 120.7 . . ?
C206 C211 H211 120.7 . . ?
C12 C13 N2 115(2) . . ?
C12 C13 C14 164(2) . . ?
N2 C13 C14 49.4(11) . . ?
C12 C13 H13A 108.4 . . ?
N2 C13 H13A 108.4 . . ?
C14 C13 H13A 84.0 . . ?
C12 C13 H13B 108.4 . . ?
N2 C13 H13B 108.4 . . ?
C14 C13 H13B 76.2 . . ?
H13A C13 H13B 107.5 . . ?
C106 C20B C21B 116.6(14) . . ?
C106 C20B H20B 121.7 . . ?
C21B C20B H20B 121.7 . . ?
C20B C21B C109 125.2(15) . . ?
C20B C21B H21B 117.4 . . ?
C109 C21B H21B 117.4 . . ?
C24B C23B C109 120.9(16) . . ?
C24B C23B H23B 119.6 . . ?
C109 C23B H23B 119.6 . . ?
C106 C24B C23B 116(2) . . ?
C106 C24B H24B 122.0 . . ?
C23B C24B H24B 122.0 . . ?
C31B C30B C206 122.6(15) . . ?
C31B C30B H30B 118.7 . . ?
C206 C30B H30B 118.7 . . ?
C30B C31B C209 114.7(16) . . ?
C30B C31B H31B 122.6 . . ?
C209 C31B H31B 122.6 . . ?
C209 C33B C34B 120(2) . . ?
C209 C33B H33B 120.2 . . ?
C34B C33B H33B 120.2 . . ?
C206 C34B C33B 123.5(17) . . ?
C206 C34B H34B 118.3 . . ?
C33B C34B H34B 118.3 . . ?
N2 C13B C12 107.3(10) . . ?
N2 C13B H13C 110.3 . . ?
C12 C13B H13C 110.3 . . ?
N2 C13B H13D 110.3 . . ?
C12 C13B H13D 110.3 . . ?
H13C C13B H13D 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 In1 S1 P1 115.9(8) . . . . ?
N1 In1 S1 P1 113.41(18) . . . . ?
Cl1 In1 S1 P1 -156.69(10) . . . . ?
S3 In1 S1 P1 17.06(10) . . . . ?
S2 In1 S1 P1 -69.26(10) . . . . ?
N2 In1 S2 P2 -115.63(18) . . . . ?
N1 In1 S2 P2 -138.6(14) . . . . ?
Cl1 In1 S2 P2 155.31(9) . . . . ?
S3 In1 S2 P2 -23.26(8) . . . . ?
S1 In1 S2 P2 65.44(9) . . . . ?
N2 In1 S3 C1 146.8(3) . . . . ?
N1 In1 S3 C1 -136.2(3) . . . . ?
Cl1 In1 S3 C1 36.6(7) . . . . ?
S1 In1 S3 C1 -45.0(2) . . . . ?
S2 In1 S3 C1 49.7(2) . . . . ?
In1 S1 P1 C1 16.3(3) . . . . ?
In1 S1 P1 C106 143.9(3) . . . . ?
In1 S1 P1 C100 -101.7(3) . . . . ?
In1 S2 P2 C1 -9.1(3) . . . . ?
In1 S2 P2 C200 112.6(2) . . . . ?
In1 S2 P2 C206 -137.0(2) . . . . ?
N2 In1 N1 C11 -115.6(7) . . . . ?
Cl1 In1 N1 C11 -26.2(7) . . . . ?
S3 In1 N1 C11 153.0(7) . . . . ?
S1 In1 N1 C11 63.9(7) . . . . ?
S2 In1 N1 C11 -92.2(16) . . . . ?
N2 In1 N1 C10 122.2(7) . . . . ?
Cl1 In1 N1 C10 -148.4(6) . . . . ?
S3 In1 N1 C10 30.8(6) . . . . ?
S1 In1 N1 C10 -58.3(6) . . . . ?
S2 In1 N1 C10 145.7(12) . . . . ?
N2 In1 N1 C12 3.8(6) . . . . ?
Cl1 In1 N1 C12 93.2(6) . . . . ?
S3 In1 N1 C12 -87.6(6) . . . . ?
S1 In1 N1 C12 -176.7(6) . . . . ?
S2 In1 N1 C12 27.2(18) . . . . ?
N1 In1 N2 C15 128.9(9) . . . . ?
Cl1 In1 N2 C15 38.9(9) . . . . ?
S3 In1 N2 C15 -135.2(9) . . . . ?
S1 In1 N2 C15 126.4(10) . . . . ?
S2 In1 N2 C15 -48.4(9) . . . . ?
N1 In1 N2 C14 -108.2(9) . . . . ?
Cl1 In1 N2 C14 161.8(8) . . . . ?
S3 In1 N2 C14 -12.3(8) . . . . ?
S1 In1 N2 C14 -110.8(11) . . . . ?
S2 In1 N2 C14 74.4(8) . . . . ?
N1 In1 N2 C13 -29.2(12) . . . . ?
Cl1 In1 N2 C13 -119.3(12) . . . . ?
S3 In1 N2 C13 66.7(12) . . . . ?
S1 In1 N2 C13 -31.8(15) . . . . ?
S2 In1 N2 C13 153.4(12) . . . . ?
N1 In1 N2 C13B 25.7(7) . . . . ?
Cl1 In1 N2 C13B -64.3(7) . . . . ?
S3 In1 N2 C13B 121.6(7) . . . . ?
S1 In1 N2 C13B 23.1(12) . . . . ?
S2 In1 N2 C13B -151.7(7) . . . . ?
C200 P2 C1 P1 167.5(4) . . . . ?
C206 P2 C1 P1 56.7(5) . . . . ?
S2 P2 C1 P1 -69.0(5) . . . . ?
C200 P2 C1 S3 -68.7(4) . . . . ?
C206 P2 C1 S3 -179.5(3) . . . . ?
S2 P2 C1 S3 54.7(4) . . . . ?
C106 P1 C1 P2 -60.5(5) . . . . ?
C100 P1 C1 P2 -175.7(4) . . . . ?
S1 P1 C1 P2 63.6(5) . . . . ?
C106 P1 C1 S3 175.9(3) . . . . ?
C100 P1 C1 S3 60.8(4) . . . . ?
S1 P1 C1 S3 -59.9(4) . . . . ?
In1 S3 C1 P2 -66.9(3) . . . . ?
In1 S3 C1 P1 65.4(3) . . . . ?
C11 N1 C12 C13 149.0(18) . . . . ?
C10 N1 C12 C13 -91.9(19) . . . . ?
In1 N1 C12 C13 27.0(19) . . . . ?
C11 N1 C12 C13B 86.8(10) . . . . ?
C10 N1 C12 C13B -154.0(9) . . . . ?
In1 N1 C12 C13B -35.2(10) . . . . ?
C15 N2 C14 C13 -141.4(15) . . . . ?
C13B N2 C14 C13 -34.4(15) . . . . ?
In1 N2 C14 C13 92.0(13) . . . . ?
C1 P1 C100 C101 27.5(8) . . . . ?
C106 P1 C100 C101 -93.1(7) . . . . ?
S1 P1 C100 C101 151.5(6) . . . . ?
C1 P1 C100 C105 -152.8(7) . . . . ?
C106 P1 C100 C105 86.6(7) . . . . ?
S1 P1 C100 C105 -28.8(7) . . . . ?
C105 C100 C101 C102 1.0(12) . . . . ?
P1 C100 C101 C102 -179.3(6) . . . . ?
C100 C101 C102 C103 -0.2(13) . . . . ?
C101 C102 C103 C104 -1.2(13) . . . . ?
C102 C103 C104 C105 1.7(15) . . . . ?
C103 C104 C105 C100 -0.8(15) . . . . ?
C101 C100 C105 C104 -0.6(13) . . . . ?
P1 C100 C105 C104 179.8(7) . . . . ?
C1 P1 C106 C20B -97.3(10) . . . . ?
C100 P1 C106 C20B 17.4(10) . . . . ?
S1 P1 C106 C20B 134.5(9) . . . . ?
C1 P1 C106 C24B 100.2(11) . . . . ?
C100 P1 C106 C24B -145.1(11) . . . . ?
S1 P1 C106 C24B -28.0(11) . . . . ?
C1 P1 C106 C111 128.4(12) . . . . ?
C100 P1 C106 C111 -116.9(12) . . . . ?
S1 P1 C106 C111 0.2(13) . . . . ?
C1 P1 C106 C107 -43.1(9) . . . . ?
C100 P1 C106 C107 71.6(8) . . . . ?
S1 P1 C106 C107 -171.3(7) . . . . ?
C1 P2 C200 C205 -35.8(6) . . . . ?
C206 P2 C200 C205 82.4(6) . . . . ?
S2 P2 C200 C205 -162.8(5) . . . . ?
C1 P2 C200 C201 153.3(6) . . . . ?
C206 P2 C200 C201 -88.5(6) . . . . ?
S2 P2 C200 C201 26.2(7) . . . . ?
C205 C200 C201 C202 -0.8(11) . . . . ?
P2 C200 C201 C202 170.3(6) . . . . ?
C200 C201 C202 C203 -1.8(12) . . . . ?
C201 C202 C203 C204 3.3(12) . . . . ?
C202 C203 C204 C205 -2.2(12) . . . . ?
C201 C200 C205 C204 1.9(11) . . . . ?
P2 C200 C205 C204 -169.2(6) . . . . ?
C203 C204 C205 C200 -0.5(11) . . . . ?
C1 P2 C206 C207 -147.9(12) . . . . ?
C200 P2 C206 C207 98.1(12) . . . . ?
S2 P2 C206 C207 -18.0(12) . . . . ?
C1 P2 C206 C34B 81.2(12) . . . . ?
C200 P2 C206 C34B -32.8(12) . . . . ?
S2 P2 C206 C34B -148.8(11) . . . . ?
C1 P2 C206 C30B -98.3(10) . . . . ?
C200 P2 C206 C30B 147.7(10) . . . . ?
S2 P2 C206 C30B 31.6(10) . . . . ?
C1 P2 C206 C211 38.1(11) . . . . ?
C200 P2 C206 C211 -75.9(11) . . . . ?
S2 P2 C206 C211 168.1(10) . . . . ?
C20B C106 C107 C108 -79.4(17) . . . . ?
C24B C106 C107 C108 37.0(19) . . . . ?
C111 C106 C107 C108 6.8(19) . . . . ?
P1 C106 C107 C108 179.9(12) . . . . ?
C106 C107 C108 C109 -1(2) . . . . ?
C110 C109 C108 C107 -6(3) . . . . ?
C21B C109 C108 C107 63.2(14) . . . . ?
C23B C109 C108 C107 -31.7(19) . . . . ?
C21B C109 C110 C111 -42(3) . . . . ?
C108 C109 C110 C111 6(4) . . . . ?
C23B C109 C110 C111 63(3) . . . . ?
C20B C106 C111 C110 40(2) . . . . ?
C24B C106 C111 C110 -116(4) . . . . ?
C107 C106 C111 C110 -8(2) . . . . ?
P1 C106 C111 C110 179.6(15) . . . . ?
C109 C110 C111 C106 3(3) . . . . ?
C34B C206 C207 C208 -30(2) . . . . ?
C30B C206 C207 C208 83(2) . . . . ?
C211 C206 C207 C208 4(3) . . . . ?
P2 C206 C207 C208 -169.5(15) . . . . ?
C33B C209 C208 C207 55(3) . . . . ?
C210 C209 C208 C207 26(3) . . . . ?
C31B C209 C208 C207 -71(2) . . . . ?
C206 C207 C208 C209 -16(3) . . . . ?
C33B C209 C210 C211 -93(5) . . . . ?
C208 C209 C210 C211 -23(3) . . . . ?
C31B C209 C210 C211 32(3) . . . . ?
C209 C210 C211 C206 13(3) . . . . ?
C207 C206 C211 C210 -3(3) . . . . ?
C34B C206 C211 C210 60(2) . . . . ?
C30B C206 C211 C210 -47(2) . . . . ?
P2 C206 C211 C210 170.8(15) . . . . ?
N1 C12 C13 N2 -66(3) . . . . ?
C13B C12 C13 N2 41.4(18) . . . . ?
N1 C12 C13 C14 -48(10) . . . . ?
C13B C12 C13 C14 59(9) . . . . ?
C15 N2 C13 C12 -85(3) . . . . ?
C14 N2 C13 C12 174(2) . . . . ?
C13B N2 C13 C12 -43.0(17) . . . . ?
In1 N2 C13 C12 61(2) . . . . ?
C15 N2 C13 C14 102(2) . . . . ?
C13B N2 C13 C14 143.3(14) . . . . ?
In1 N2 C13 C14 -112.3(6) . . . . ?
N2 C14 C13 C12 -21(9) . . . . ?
C24B C106 C20B C21B -21(2) . . . . ?
C111 C106 C20B C21B -35.1(18) . . . . ?
C107 C106 C20B C21B 71.8(16) . . . . ?
P1 C106 C20B C21B 178.7(12) . . . . ?
C106 C20B C21B C109 -1(3) . . . . ?
C110 C109 C21B C20B 46(2) . . . . ?
C108 C109 C21B C20B -90(2) . . . . ?
C23B C109 C21B C20B 18(2) . . . . ?
C110 C109 C23B C24B -101(4) . . . . ?
C21B C109 C23B C24B -17(2) . . . . ?
C108 C109 C23B C24B 36(2) . . . . ?
C20B C106 C24B C23B 20(3) . . . . ?
C111 C106 C24B C23B 51(3) . . . . ?
C107 C106 C24B C23B -34(2) . . . . ?
P1 C106 C24B C23B -178.8(13) . . . . ?
C109 C23B C24B C106 0(3) . . . . ?
C207 C206 C30B C31B -83(2) . . . . ?
C34B C206 C30B C31B -2(2) . . . . ?
C211 C206 C30B C31B 37(2) . . . . ?
P2 C206 C30B C31B 177.4(15) . . . . ?
C206 C30B C31B C209 5(3) . . . . ?
C33B C209 C31B C30B -9(3) . . . . ?
C208 C209 C31B C30B 65.3(19) . . . . ?
C210 C209 C31B C30B -40(2) . . . . ?
C208 C209 C33B C34B -41(3) . . . . ?
C210 C209 C33B C34B 78(3) . . . . ?
C31B C209 C33B C34B 8(3) . . . . ?
C207 C206 C34B C33B 44(2) . . . . ?
C30B C206 C34B C33B 1(2) . . . . ?
C211 C206 C34B C33B -87(3) . . . . ?
P2 C206 C34B C33B -178.7(15) . . . . ?
C209 C33B C34B C206 -4(3) . . . . ?
C15 N2 C13B C12 -168.1(9) . . . . ?
C14 N2 C13B C12 78.4(12) . . . . ?
C13 N2 C13B C12 35.9(15) . . . . ?
In1 N2 C13B C12 -51.3(9) . . . . ?
C13 C12 C13B N2 -38.4(14) . . . . ?
N1 C12 C13B N2 61.8(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.130

data_compound_(TMEDA)InCl[(Se)C(PPh2S)2]_10c
_database_code_depnum_ccdc_archive 'CCDC 821789'
#TrackingRef '- CrystalData.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H36 Cl In N2 P2 S2 Se'
_chemical_formula_sum            'C31 H36 Cl In N2 P2 S2 Se'
_chemical_formula_weight         791.91

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'
N N 0.0061 0.0033 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   17.180(3)
_cell_length_b                   16.748(3)
_cell_length_c                   12.007(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.28(3)
_cell_angle_gamma                90.00
_cell_volume                     3280.4(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      25.03

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1592
_exptl_absorpt_coefficient_mu    2.161
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7237
_exptl_absorpt_correction_T_max  0.7815
_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            9574
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         25.03
_reflns_number_total             5751
_reflns_number_gt                5137
_reflns_threshold_expression     >2\s(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^ > 2\s(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^+42.5556P] 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         5751
_refine_ls_number_parameters     384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.1667
_refine_ls_wR_factor_gt          0.1628
_refine_ls_goodness_of_fit_ref   1.341
_refine_ls_restrained_S_all      1.341
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.26238(4) 0.08326(4) 0.50308(5) 0.02526(19) Uani 1 1 d . . .
Se1 Se 0.20087(5) 0.07186(5) 0.27094(7) 0.0233(2) Uani 1 1 d . . .
Cl1 Cl 0.31272(16) 0.08102(16) 0.72150(19) 0.0372(6) Uani 1 1 d . . .
S1 S 0.14786(15) -0.01914(15) 0.5118(2) 0.0298(5) Uani 1 1 d . . .
S2 S 0.37054(15) -0.02722(17) 0.5018(2) 0.0347(6) Uani 1 1 d . . .
P1 P 0.13598(14) -0.07056(14) 0.35411(19) 0.0232(5) Uani 1 1 d . B .
P2 P 0.30996(15) -0.06950(15) 0.3395(2) 0.0262(5) Uani 1 1 d . C .
N1 N 0.1848(6) 0.1999(6) 0.5144(8) 0.043(2) Uani 1 1 d . . .
N2 N 0.3548(7) 0.1918(6) 0.5049(8) 0.047(3) Uani 1 1 d . . .
C1 C 0.2066(5) -0.0435(5) 0.2845(7) 0.0228(19) Uani 1 1 d . . .
C11 C 0.2465(12) 0.2651(8) 0.5461(15) 0.083(5) Uani 1 1 d . . .
H11A H 0.2173 0.3169 0.5300 0.100 Uiso 1 1 calc R . .
H11B H 0.2754 0.2624 0.6314 0.100 Uiso 1 1 calc R . .
C12 C 0.3066(12) 0.2635(9) 0.4854(18) 0.096(6) Uani 1 1 d . . .
H12A H 0.2783 0.2694 0.4002 0.115 Uiso 1 1 calc R . .
H12B H 0.3437 0.3099 0.5111 0.115 Uiso 1 1 calc R . .
C13 C 0.1200(9) 0.2158(8) 0.4029(11) 0.065(4) Uani 1 1 d . . .
H13A H 0.0808 0.1714 0.3851 0.098 Uiso 1 1 calc R . .
H13B H 0.1446 0.2211 0.3398 0.098 Uiso 1 1 calc R . .
H13C H 0.0915 0.2654 0.4096 0.098 Uiso 1 1 calc R . .
C14 C 0.1464(10) 0.1966(9) 0.6070(12) 0.077(5) Uani 1 1 d . . .
H14A H 0.1044 0.1548 0.5887 0.115 Uiso 1 1 calc R . .
H14B H 0.1209 0.2483 0.6122 0.115 Uiso 1 1 calc R . .
H14C H 0.1880 0.1847 0.6820 0.115 Uiso 1 1 calc R . .
C15 C 0.4273(9) 0.1952(10) 0.6131(11) 0.072(5) Uani 1 1 d . . .
H15A H 0.4577 0.1448 0.6220 0.108 Uiso 1 1 calc R . .
H15B H 0.4087 0.2034 0.6816 0.108 Uiso 1 1 calc R . .
H15C H 0.4630 0.2394 0.6069 0.108 Uiso 1 1 calc R . .
C16 C 0.3910(11) 0.1839(11) 0.4075(11) 0.094(7) Uani 1 1 d . . .
H16A H 0.4236 0.1348 0.4182 0.141 Uiso 1 1 calc R . .
H16B H 0.4262 0.2300 0.4078 0.141 Uiso 1 1 calc R . .
H16C H 0.3469 0.1815 0.3323 0.141 Uiso 1 1 calc R . .
C100 C 0.1300(6) -0.1770(6) 0.3753(8) 0.029(2) Uani 1 1 d . . .
C106 C 0.0353(5) -0.0505(6) 0.2527(8) 0.026(2) Uani 1 1 d . . .
C107 C -0.0304(6) -0.0349(6) 0.2925(8) 0.034(2) Uani 1 1 d . B .
H107 H -0.0209 -0.0237 0.3732 0.041 Uiso 1 1 calc R . .
C108 C -0.1112(6) -0.0352(6) 0.2147(9) 0.036(2) Uani 1 1 d . . .
H108 H -0.1561 -0.0243 0.2426 0.043 Uiso 1 1 calc R B .
C109 C -0.1242(6) -0.0513(6) 0.0988(9) 0.034(2) Uani 1 1 d . B .
H109 H -0.1785 -0.0525 0.0461 0.041 Uiso 1 1 calc R . .
C110 C -0.0590(6) -0.0658(6) 0.0572(8) 0.033(2) Uani 1 1 d . . .
H110 H -0.0689 -0.0766 -0.0237 0.039 Uiso 1 1 calc R B .
C111 C 0.0204(6) -0.0648(6) 0.1330(8) 0.027(2) Uani 1 1 d . B .
H111 H 0.0650 -0.0738 0.1037 0.033 Uiso 1 1 calc R . .
C200 C 0.3262(8) -0.1763(7) 0.3413(9) 0.042(3) Uani 1 1 d . . .
C203 C 0.3471(12) -0.3412(9) 0.3391(18) 0.086(6) Uani 1 1 d . . .
H203 H 0.3386 -0.3972 0.3307 0.103 Uiso 1 1 calc R A 1
C206 C 0.3571(6) -0.0310(6) 0.2346(8) 0.027(2) Uani 1 1 d . . .
C207 C 0.3128(6) -0.0270(6) 0.1149(8) 0.029(2) Uani 1 1 d . C .
H207 H 0.2581 -0.0464 0.0880 0.034 Uiso 1 1 calc R . .
C208 C 0.3479(6) 0.0048(6) 0.0353(9) 0.032(2) Uani 1 1 d . . .
H208 H 0.3170 0.0085 -0.0455 0.039 Uiso 1 1 calc R C .
C209 C 0.4280(7) 0.0310(6) 0.0744(10) 0.041(3) Uani 1 1 d . C .
H209 H 0.4522 0.0530 0.0201 0.050 Uiso 1 1 calc R . .
C210 C 0.4729(7) 0.0257(8) 0.1900(11) 0.051(3) Uani 1 1 d . . .
H210 H 0.5286 0.0422 0.2157 0.062 Uiso 1 1 calc R C .
C211 C 0.4366(6) -0.0040(8) 0.2705(10) 0.044(3) Uani 1 1 d . C .
H211 H 0.4674 -0.0056 0.3515 0.052 Uiso 1 1 calc R . .
C101 C 0.1407(15) -0.2329(11) 0.2853(16) 0.054(5) Uani 0.606(11) 1 d P B 1
H101 H 0.1648 -0.2157 0.2282 0.065 Uiso 0.606(11) 1 calc PR B 1
C102 C 0.1149(19) -0.3097(14) 0.287(2) 0.058(6) Uani 0.606(11) 1 d P B 1
H102 H 0.1177 -0.3448 0.2260 0.069 Uiso 0.606(11) 1 calc PR B 1
C103 C 0.084(2) -0.3398(18) 0.376(2) 0.072(9) Uani 0.606(11) 1 d P B 1
H103 H 0.0680 -0.3942 0.3764 0.086 Uiso 0.606(11) 1 calc PR B 1
C104 C 0.0772(17) -0.2871(13) 0.462(2) 0.066(6) Uani 0.606(11) 1 d P B 1
H104 H 0.0567 -0.3056 0.5220 0.079 Uiso 0.606(11) 1 calc PR B 1
C105 C 0.1001(11) -0.2091(8) 0.4608(12) 0.052(5) Uani 0.606(11) 1 d P B 1
H105 H 0.0952 -0.1749 0.5214 0.063 Uiso 0.606(11) 1 calc PR B 1
C201 C 0.3403(11) -0.2141(8) 0.2526(12) 0.039(4) Uani 0.478(13) 1 d PR C 1
H201 H 0.3443 -0.1852 0.1865 0.046 Uiso 0.478(13) 1 calc PR C 1
C202 C 0.349(2) -0.2976(15) 0.258(2) 0.053(6) Uani 0.478(13) 1 d P C 1
H202 H 0.3579 -0.3228 0.1917 0.064 Uiso 0.478(13) 1 calc PR C 1
C204 C 0.360(2) -0.2947(17) 0.462(3) 0.046(5) Uani 0.478(13) 1 d P C 1
H204 H 0.3780 -0.3213 0.5358 0.056 Uiso 0.478(13) 1 calc PR C 1
C205 C 0.3423(14) -0.2152(14) 0.453(2) 0.037(5) Uani 0.478(13) 1 d P C 1
H205 H 0.3409 -0.1857 0.5197 0.044 Uiso 0.478(13) 1 calc PR C 1
C21B C 0.0821(14) -0.2242(14) 0.289(2) 0.052(5) Uani 0.394(11) 1 d PR B 2
H21B H 0.0487 -0.2026 0.2170 0.063 Uiso 0.394(11) 1 calc PR B 2
C22B C 0.084(4) -0.311(3) 0.313(4) 0.072(9) Uani 0.394(11) 1 d P B 2
H22B H 0.0585 -0.3476 0.2523 0.086 Uiso 0.394(11) 1 calc PR B 2
C23B C 0.118(3) -0.335(3) 0.410(4) 0.058(6) Uani 0.394(11) 1 d P B 2
H23B H 0.1070 -0.3877 0.4283 0.069 Uiso 0.394(11) 1 calc PR B 2
C24B C 0.171(3) -0.291(2) 0.496(3) 0.066(6) Uani 0.394(11) 1 d P B 2
H24B H 0.2023 -0.3161 0.5673 0.079 Uiso 0.394(11) 1 calc PR B 2
C25B C 0.180(2) -0.2079(17) 0.479(2) 0.054(5) Uani 0.394(11) 1 d P B 2
H25B H 0.2181 -0.1758 0.5362 0.065 Uiso 0.394(11) 1 calc PR B 2
C31B C 0.2772(14) -0.2234(12) 0.2311(18) 0.039(4) Uani 0.522(13) 1 d P C 2
H31B H 0.2397 -0.1955 0.1680 0.046 Uiso 0.522(13) 1 calc PR C 2
C32B C 0.2855(17) -0.3005(14) 0.222(2) 0.046(5) Uani 0.522(13) 1 d P C 2
H32B H 0.2582 -0.3299 0.1531 0.056 Uiso 0.522(13) 1 calc PR C 2
C34B C 0.368(2) -0.3064(16) 0.419(3) 0.053(6) Uani 0.522(13) 1 d P C 2
H34B H 0.3894 -0.3359 0.4895 0.064 Uiso 0.522(13) 1 calc PR C 2
C35B C 0.3684(14) -0.2213(17) 0.430(3) 0.037(5) Uani 0.522(13) 1 d P C 2
H35B H 0.3989 -0.1970 0.5025 0.044 Uiso 0.522(13) 1 calc PR C 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
In1 0.0323(4) 0.0225(3) 0.0195(3) -0.0007(3) 0.0060(3) -0.0035(3)
Se1 0.0267(5) 0.0225(5) 0.0203(4) 0.0015(4) 0.0069(4) 0.0017(4)
Cl1 0.0452(15) 0.0435(14) 0.0201(11) -0.0004(10) 0.0063(10) -0.0086(12)
S1 0.0310(13) 0.0399(14) 0.0211(11) -0.0066(10) 0.0118(10) -0.0094(11)
S2 0.0254(13) 0.0516(16) 0.0236(12) 0.0020(11) 0.0027(10) 0.0062(11)
P1 0.0243(12) 0.0262(12) 0.0193(11) -0.0027(9) 0.0073(9) -0.0067(10)
P2 0.0279(12) 0.0285(13) 0.0233(12) 0.0040(10) 0.0096(10) 0.0051(10)
N1 0.054(6) 0.044(6) 0.031(5) 0.004(4) 0.012(4) 0.012(5)
N2 0.070(7) 0.034(5) 0.030(5) -0.004(4) 0.006(5) -0.022(5)
C1 0.029(5) 0.021(4) 0.020(4) -0.004(3) 0.010(4) 0.000(4)
C11 0.127(15) 0.030(7) 0.089(12) -0.012(7) 0.031(11) 0.015(8)
C12 0.113(15) 0.036(8) 0.122(15) -0.001(9) 0.015(13) -0.028(9)
C13 0.085(10) 0.045(7) 0.051(8) -0.005(6) -0.001(7) 0.035(7)
C14 0.116(13) 0.073(10) 0.063(9) 0.019(8) 0.060(9) 0.052(10)
C15 0.077(10) 0.092(11) 0.042(7) 0.003(7) 0.011(7) -0.041(9)
C16 0.116(14) 0.128(15) 0.040(7) 0.000(8) 0.027(8) -0.085(12)
C100 0.026(5) 0.029(5) 0.031(5) 0.009(4) 0.007(4) -0.002(4)
C106 0.021(5) 0.034(5) 0.024(5) 0.002(4) 0.007(4) -0.002(4)
C107 0.036(6) 0.044(6) 0.026(5) -0.002(4) 0.017(4) -0.004(5)
C108 0.026(5) 0.040(6) 0.040(6) 0.001(5) 0.009(5) -0.004(4)
C109 0.027(5) 0.026(5) 0.042(6) 0.005(4) 0.000(4) -0.008(4)
C110 0.037(6) 0.034(6) 0.025(5) 0.002(4) 0.006(4) -0.011(4)
C111 0.024(5) 0.032(5) 0.027(5) -0.003(4) 0.010(4) -0.004(4)
C200 0.066(8) 0.035(6) 0.040(6) 0.009(5) 0.039(6) 0.016(5)
C203 0.132(15) 0.041(8) 0.132(15) 0.027(10) 0.106(14) 0.039(9)
C206 0.026(5) 0.031(5) 0.026(5) 0.007(4) 0.011(4) 0.007(4)
C207 0.026(5) 0.031(5) 0.029(5) -0.003(4) 0.009(4) -0.004(4)
C208 0.038(6) 0.038(6) 0.030(5) 0.008(4) 0.023(5) 0.013(5)
C209 0.048(7) 0.035(6) 0.053(7) 0.016(5) 0.031(6) 0.015(5)
C210 0.031(6) 0.069(9) 0.063(8) 0.012(7) 0.026(6) -0.004(6)
C211 0.025(6) 0.067(8) 0.036(6) 0.008(6) 0.006(5) -0.003(5)
C101 0.093(14) 0.034(9) 0.031(8) -0.012(7) 0.016(9) -0.036(10)
C102 0.10(2) 0.029(10) 0.059(15) -0.009(8) 0.041(11) -0.024(10)
C103 0.13(3) 0.049(14) 0.044(17) -0.006(10) 0.037(15) -0.042(16)
C104 0.102(16) 0.045(10) 0.055(11) 0.018(9) 0.032(12) 0.010(11)
C105 0.089(14) 0.030(8) 0.032(8) 0.005(7) 0.011(9) -0.011(9)
C201 0.055(10) 0.027(7) 0.039(8) 0.003(6) 0.022(9) -0.005(8)
C202 0.087(16) 0.039(10) 0.041(11) 0.011(9) 0.031(12) 0.037(10)
C204 0.066(13) 0.039(10) 0.041(10) -0.009(8) 0.025(10) -0.020(9)
C205 0.017(13) 0.043(8) 0.051(12) 0.017(8) 0.013(8) 0.004(9)
C21B 0.089(14) 0.030(8) 0.032(8) 0.005(7) 0.011(9) -0.011(9)
C22B 0.13(3) 0.049(14) 0.044(17) -0.006(10) 0.037(15) -0.042(16)
C23B 0.10(2) 0.029(10) 0.059(15) -0.009(8) 0.041(11) -0.024(10)
C24B 0.102(16) 0.045(10) 0.055(11) 0.018(9) 0.032(12) 0.010(11)
C25B 0.093(14) 0.034(9) 0.031(8) -0.012(7) 0.016(9) -0.036(10)
C31B 0.055(10) 0.027(7) 0.039(8) 0.003(6) 0.022(9) -0.005(8)
C32B 0.066(13) 0.039(10) 0.041(10) -0.009(8) 0.025(10) -0.020(9)
C34B 0.087(16) 0.039(10) 0.041(11) 0.011(9) 0.031(12) 0.037(10)
C35B 0.017(13) 0.043(8) 0.051(12) 0.017(8) 0.013(8) 0.004(9)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
In1 N1 2.392(9) . ?
In1 N2 2.410(9) . ?
In1 Cl1 2.491(2) . ?
In1 S2 2.626(3) . ?
In1 S1 2.637(2) . ?
In1 Se1 2.6598(13) . ?
Se1 C1 1.938(9) . ?
S1 P1 2.031(3) . ?
S2 P2 2.028(4) . ?
P1 C1 1.735(9) . ?
P1 C106 1.807(9) . ?
P1 C100 1.808(10) . ?
P2 C1 1.745(9) . ?
P2 C200 1.809(11) . ?
P2 C206 1.815(9) . ?
N1 C14 1.461(15) . ?
N1 C13 1.472(14) . ?
N1 C11 1.485(19) . ?
N2 C12 1.44(2) . ?
N2 C15 1.493(15) . ?
N2 C16 1.493(17) . ?
C11 C12 1.44(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C100 C21B 1.35(3) . ?
C100 C25B 1.38(3) . ?
C100 C105 1.392(17) . ?
C100 C101 1.48(2) . ?
C106 C107 1.382(13) . ?
C106 C111 1.399(12) . ?
C107 C108 1.409(14) . ?
C107 H107 0.9500 . ?
C108 C109 1.366(14) . ?
C108 H108 0.9500 . ?
C109 C110 1.382(14) . ?
C109 H109 0.9500 . ?
C110 C111 1.382(13) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C200 C35B 1.32(3) . ?
C200 C201 1.325(18) . ?
C200 C205 1.44(3) . ?
C200 C31B 1.54(2) . ?
C203 C34B 1.08(3) . ?
C203 C202 1.23(3) . ?
C203 C32B 1.62(3) . ?
C203 C204 1.62(3) . ?
C203 H203 0.9500 . ?
C206 C211 1.374(14) . ?
C206 C207 1.401(13) . ?
C207 C208 1.387(13) . ?
C207 H207 0.9500 . ?
C208 C209 1.380(15) . ?
C208 H208 0.9500 . ?
C209 C210 1.363(16) . ?
C209 H209 0.9500 . ?
C210 C211 1.397(15) . ?
C210 H210 0.9500 . ?
C211 H211 0.9500 . ?
C101 C102 1.36(3) . ?
C101 H101 0.9500 . ?
C102 C103 1.43(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.39(4) . ?
C103 H103 0.9500 . ?
C104 C105 1.37(3) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C201 C202 1.41(3) . ?
C201 H201 0.9500 . ?
C202 H202 0.9500 . ?
C204 C205 1.36(4) . ?
C204 H204 0.9500 . ?
C205 H205 0.9500 . ?
C21B C22B 1.48(5) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.19(7) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.36(5) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.42(4) . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C31B C32B 1.31(3) . ?
C31B H31B 0.9500 . ?
C32B H32B 0.9500 . ?
C34B C35B 1.43(4) . ?
C34B H34B 0.9500 . ?
C35B H35B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 In1 N2 76.2(4) . . ?
N1 In1 Cl1 88.2(2) . . ?
N2 In1 Cl1 89.5(2) . . ?
N1 In1 S2 169.6(3) . . ?
N2 In1 S2 93.8(3) . . ?
Cl1 In1 S2 89.01(9) . . ?
N1 In1 S1 95.3(3) . . ?
N2 In1 S1 171.2(3) . . ?
Cl1 In1 S1 88.02(8) . . ?
S2 In1 S1 94.60(9) . . ?
N1 In1 Se1 94.2(2) . . ?
N2 In1 Se1 96.2(2) . . ?
Cl1 In1 Se1 174.21(7) . . ?
S2 In1 Se1 89.58(6) . . ?
S1 In1 Se1 86.49(6) . . ?
C1 Se1 In1 89.4(3) . . ?
P1 S1 In1 95.56(11) . . ?
P2 S2 In1 95.79(12) . . ?
C1 P1 C106 107.0(4) . . ?
C1 P1 C100 113.8(4) . . ?
C106 P1 C100 101.2(4) . . ?
C1 P1 S1 117.2(3) . . ?
C106 P1 S1 110.2(3) . . ?
C100 P1 S1 106.3(3) . . ?
C1 P2 C200 112.7(5) . . ?
C1 P2 C206 105.7(4) . . ?
C200 P2 C206 105.0(4) . . ?
C1 P2 S2 115.5(3) . . ?
C200 P2 S2 107.6(4) . . ?
C206 P2 S2 109.7(3) . . ?
C14 N1 C13 107.8(11) . . ?
C14 N1 C11 106.8(12) . . ?
C13 N1 C11 112.0(11) . . ?
C14 N1 In1 113.9(7) . . ?
C13 N1 In1 111.8(7) . . ?
C11 N1 In1 104.4(8) . . ?
C12 N2 C15 113.1(12) . . ?
C12 N2 C16 107.9(13) . . ?
C15 N2 C16 104.3(11) . . ?
C12 N2 In1 106.6(9) . . ?
C15 N2 In1 113.8(7) . . ?
C16 N2 In1 111.1(7) . . ?
P1 C1 P2 122.3(5) . . ?
P1 C1 Se1 106.0(4) . . ?
P2 C1 Se1 107.4(5) . . ?
C12 C11 N1 115.1(12) . . ?
C12 C11 H11A 108.5 . . ?
N1 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
N1 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
N2 C12 C11 113.7(14) . . ?
N2 C12 H12A 108.8 . . ?
C11 C12 H12A 108.8 . . ?
N2 C12 H12B 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21B C100 C25B 122.0(17) . . ?
C21B C100 C105 93.4(12) . . ?
C25B C100 C105 57.0(15) . . ?
C21B C100 C101 42.4(12) . . ?
C25B C100 C101 103.8(17) . . ?
C105 C100 C101 116.9(12) . . ?
C21B C100 P1 121.0(12) . . ?
C25B C100 P1 116.9(13) . . ?
C105 C100 P1 122.3(9) . . ?
C101 C100 P1 119.6(9) . . ?
C107 C106 C111 118.8(8) . . ?
C107 C106 P1 121.0(7) . . ?
C111 C106 P1 119.3(7) . . ?
C106 C107 C108 120.8(9) . . ?
C106 C107 H107 119.6 . . ?
C108 C107 H107 119.6 . . ?
C109 C108 C107 119.2(9) . . ?
C109 C108 H108 120.4 . . ?
C107 C108 H108 120.4 . . ?
C108 C109 C110 120.7(9) . . ?
C108 C109 H109 119.6 . . ?
C110 C109 H109 119.6 . . ?
C109 C110 C111 120.3(9) . . ?
C109 C110 H110 119.9 . . ?
C111 C110 H110 119.9 . . ?
C110 C111 C106 120.2(9) . . ?
C110 C111 H111 119.9 . . ?
C106 C111 H111 119.9 . . ?
C35B C200 C201 100.7(15) . . ?
C35B C200 C205 24.6(11) . . ?
C201 C200 C205 120.1(14) . . ?
C35B C200 C31B 114.5(17) . . ?
C201 C200 C31B 41.9(11) . . ?
C205 C200 C31B 117.4(14) . . ?
C35B C200 P2 128.0(16) . . ?
C201 C200 P2 121.9(9) . . ?
C205 C200 P2 116.4(12) . . ?
C31B C200 P2 117.0(10) . . ?
C34B C203 C202 107(2) . . ?
C34B C203 C32B 119.3(18) . . ?
C202 C203 C32B 40.1(17) . . ?
C34B C203 C204 13(2) . . ?
C202 C203 C204 114(2) . . ?
C32B C203 C204 117.0(17) . . ?
C34B C203 H203 128.6 . . ?
C202 C203 H203 122.9 . . ?
C32B C203 H203 106.6 . . ?
C204 C203 H203 122.9 . . ?
C211 C206 C207 118.2(9) . . ?
C211 C206 P2 121.0(7) . . ?
C207 C206 P2 120.8(7) . . ?
C208 C207 C206 120.9(9) . . ?
C208 C207 H207 119.6 . . ?
C206 C207 H207 119.6 . . ?
C209 C208 C207 119.4(10) . . ?
C209 C208 H208 120.3 . . ?
C207 C208 H208 120.3 . . ?
C210 C209 C208 120.7(10) . . ?
C210 C209 H209 119.6 . . ?
C208 C209 H209 119.6 . . ?
C209 C210 C211 119.7(11) . . ?
C209 C210 H210 120.2 . . ?
C211 C210 H210 120.1 . . ?
C206 C211 C210 121.1(10) . . ?
C206 C211 H211 119.5 . . ?
C210 C211 H211 119.5 . . ?
C102 C101 C100 118.1(19) . . ?
C102 C101 H101 121.0 . . ?
C100 C101 H101 121.0 . . ?
C101 C102 C103 123(2) . . ?
C101 C102 H102 118.6 . . ?
C103 C102 H102 118.6 . . ?
C104 C103 C102 118(3) . . ?
C104 C103 H103 121.1 . . ?
C102 C103 H103 121.1 . . ?
C105 C104 C103 121(2) . . ?
C105 C104 H104 119.6 . . ?
C103 C104 H104 119.6 . . ?
C104 C105 C100 123.3(16) . . ?
C104 C105 H105 118.4 . . ?
C100 C105 H105 118.4 . . ?
C200 C201 C202 119.0(15) . . ?
C200 C201 H201 120.5 . . ?
C202 C201 H201 120.5 . . ?
C203 C202 C201 126(2) . . ?
C203 C202 H202 116.8 . . ?
C201 C202 H202 116.8 . . ?
C205 C204 C203 115(2) . . ?
C205 C204 H204 122.3 . . ?
C203 C204 H204 122.3 . . ?
C204 C205 C200 120(2) . . ?
C204 C205 H205 120.2 . . ?
C200 C205 H205 120.2 . . ?
C100 C21B C22B 117(3) . . ?
C100 C21B H21B 121.5 . . ?
C22B C21B H21B 121.5 . . ?
C23B C22B C21B 119(4) . . ?
C23B C22B H22B 120.4 . . ?
C21B C22B H22B 120.4 . . ?
C22B C23B C24B 125(5) . . ?
C22B C23B H23B 117.5 . . ?
C24B C23B H23B 117.5 . . ?
C23B C24B C25B 119(4) . . ?
C23B C24B H24B 120.3 . . ?
C25B C24B H24B 120.3 . . ?
C100 C25B C24B 116(3) . . ?
C100 C25B H25B 122.2 . . ?
C24B C25B H25B 122.2 . . ?
C32B C31B C200 122(2) . . ?
C32B C31B H31B 118.9 . . ?
C200 C31B H31B 118.9 . . ?
C31B C32B C203 114(2) . . ?
C31B C32B H32B 123.2 . . ?
C203 C32B H32B 123.2 . . ?
C203 C34B C35B 128(3) . . ?
C203 C34B H34B 116.1 . . ?
C35B C34B H34B 116.1 . . ?
C200 C35B C34B 120(3) . . ?
C200 C35B H35B 119.9 . . ?
C34B C35B H35B 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 In1 Se1 C1 -145.7(4) . . . . ?
N2 In1 Se1 C1 137.8(4) . . . . ?
Cl1 In1 Se1 C1 -31.9(8) . . . . ?
S2 In1 Se1 C1 44.0(3) . . . . ?
S1 In1 Se1 C1 -50.6(3) . . . . ?
N1 In1 S1 P1 120.0(2) . . . . ?
N2 In1 S1 P1 134.1(14) . . . . ?
Cl1 In1 S1 P1 -152.04(13) . . . . ?
S2 In1 S1 P1 -63.19(12) . . . . ?
Se1 In1 S1 P1 26.11(11) . . . . ?
N1 In1 S2 P2 -129.1(12) . . . . ?
N2 In1 S2 P2 -114.0(2) . . . . ?
Cl1 In1 S2 P2 156.56(12) . . . . ?
S1 In1 S2 P2 68.62(12) . . . . ?
Se1 In1 S2 P2 -17.82(11) . . . . ?
In1 S1 P1 C1 8.1(4) . . . . ?
In1 S1 P1 C106 -114.5(3) . . . . ?
In1 S1 P1 C100 136.7(3) . . . . ?
In1 S2 P2 C1 -17.6(4) . . . . ?
In1 S2 P2 C200 -144.6(4) . . . . ?
In1 S2 P2 C206 101.7(3) . . . . ?
N2 In1 N1 C14 -130.1(10) . . . . ?
Cl1 In1 N1 C14 -40.2(10) . . . . ?
S2 In1 N1 C14 -114.6(14) . . . . ?
S1 In1 N1 C14 47.7(10) . . . . ?
Se1 In1 N1 C14 134.5(10) . . . . ?
N2 In1 N1 C13 107.4(9) . . . . ?
Cl1 In1 N1 C13 -162.7(9) . . . . ?
S2 In1 N1 C13 122.9(12) . . . . ?
S1 In1 N1 C13 -74.8(9) . . . . ?
Se1 In1 N1 C13 12.0(9) . . . . ?
N2 In1 N1 C11 -14.0(8) . . . . ?
Cl1 In1 N1 C11 76.0(8) . . . . ?
S2 In1 N1 C11 1.5(17) . . . . ?
S1 In1 N1 C11 163.8(8) . . . . ?
Se1 In1 N1 C11 -109.3(8) . . . . ?
N1 In1 N2 C12 -12.5(10) . . . . ?
Cl1 In1 N2 C12 -100.8(10) . . . . ?
S2 In1 N2 C12 170.3(10) . . . . ?
S1 In1 N2 C12 -27(2) . . . . ?
Se1 In1 N2 C12 80.3(10) . . . . ?
N1 In1 N2 C15 112.8(10) . . . . ?
Cl1 In1 N2 C15 24.6(9) . . . . ?
S2 In1 N2 C15 -64.4(9) . . . . ?
S1 In1 N2 C15 98.3(17) . . . . ?
Se1 In1 N2 C15 -154.4(9) . . . . ?
N1 In1 N2 C16 -129.8(10) . . . . ?
Cl1 In1 N2 C16 141.9(10) . . . . ?
S2 In1 N2 C16 52.9(10) . . . . ?
S1 In1 N2 C16 -144.3(13) . . . . ?
Se1 In1 N2 C16 -37.0(10) . . . . ?
C106 P1 C1 P2 -168.0(5) . . . . ?
C100 P1 C1 P2 -57.1(7) . . . . ?
S1 P1 C1 P2 67.8(6) . . . . ?
C106 P1 C1 Se1 68.6(5) . . . . ?
C100 P1 C1 Se1 179.5(4) . . . . ?
S1 P1 C1 Se1 -55.6(5) . . . . ?
C200 P2 C1 P1 63.9(7) . . . . ?
C206 P2 C1 P1 178.1(5) . . . . ?
S2 P2 C1 P1 -60.4(6) . . . . ?
C200 P2 C1 Se1 -173.3(4) . . . . ?
C206 P2 C1 Se1 -59.1(5) . . . . ?
S2 P2 C1 Se1 62.4(5) . . . . ?
In1 Se1 C1 P1 67.0(4) . . . . ?
In1 Se1 C1 P2 -65.3(4) . . . . ?
C14 N1 C11 C12 163.1(14) . . . . ?
C13 N1 C11 C12 -79.1(17) . . . . ?
In1 N1 C11 C12 42.1(16) . . . . ?
C15 N2 C12 C11 -85.7(16) . . . . ?
C16 N2 C12 C11 159.5(14) . . . . ?
In1 N2 C12 C11 40.1(16) . . . . ?
N1 C11 C12 N2 -60(2) . . . . ?
C1 P1 C100 C21B -84.7(13) . . . . ?
C106 P1 C100 C21B 29.7(13) . . . . ?
S1 P1 C100 C21B 144.8(12) . . . . ?
C1 P1 C100 C25B 91.4(18) . . . . ?
C106 P1 C100 C25B -154.1(18) . . . . ?
S1 P1 C100 C25B -39.1(18) . . . . ?
C1 P1 C100 C105 157.8(10) . . . . ?
C106 P1 C100 C105 -87.8(11) . . . . ?
S1 P1 C100 C105 27.3(11) . . . . ?
C1 P1 C100 C101 -35.2(13) . . . . ?
C106 P1 C100 C101 79.2(13) . . . . ?
S1 P1 C100 C101 -165.7(12) . . . . ?
C1 P1 C106 C107 -153.9(8) . . . . ?
C100 P1 C106 C107 86.6(9) . . . . ?
S1 P1 C106 C107 -25.5(9) . . . . ?
C1 P1 C106 C111 37.4(9) . . . . ?
C100 P1 C106 C111 -82.0(8) . . . . ?
S1 P1 C106 C111 165.8(7) . . . . ?
C111 C106 C107 C108 1.6(15) . . . . ?
P1 C106 C107 C108 -167.1(8) . . . . ?
C106 C107 C108 C109 0.0(16) . . . . ?
C107 C108 C109 C110 -1.1(15) . . . . ?
C108 C109 C110 C111 0.4(15) . . . . ?
C109 C110 C111 C106 1.2(15) . . . . ?
C107 C106 C111 C110 -2.2(15) . . . . ?
P1 C106 C111 C110 166.7(8) . . . . ?
C1 P2 C200 C35B -127.7(15) . . . . ?
C206 P2 C200 C35B 117.7(15) . . . . ?
S2 P2 C200 C35B 0.9(16) . . . . ?
C1 P2 C200 C201 92.3(13) . . . . ?
C206 P2 C200 C201 -22.3(14) . . . . ?
S2 P2 C200 C201 -139.1(12) . . . . ?
C1 P2 C200 C205 -101.9(13) . . . . ?
C206 P2 C200 C205 143.5(12) . . . . ?
S2 P2 C200 C205 26.7(13) . . . . ?
C1 P2 C200 C31B 44.2(12) . . . . ?
C206 P2 C200 C31B -70.4(12) . . . . ?
S2 P2 C200 C31B 172.8(10) . . . . ?
C1 P2 C206 C211 146.8(9) . . . . ?
C200 P2 C206 C211 -93.8(10) . . . . ?
S2 P2 C206 C211 21.6(10) . . . . ?
C1 P2 C206 C207 -32.2(9) . . . . ?
C200 P2 C206 C207 87.2(9) . . . . ?
S2 P2 C206 C207 -157.4(7) . . . . ?
C211 C206 C207 C208 -1.3(15) . . . . ?
P2 C206 C207 C208 177.8(7) . . . . ?
C206 C207 C208 C209 1.6(15) . . . . ?
C207 C208 C209 C210 0.2(16) . . . . ?
C208 C209 C210 C211 -2.2(18) . . . . ?
C207 C206 C211 C210 -0.8(17) . . . . ?
P2 C206 C211 C210 -179.9(9) . . . . ?
C209 C210 C211 C206 2.5(19) . . . . ?
C21B C100 C101 C102 -58(3) . . . . ?
C25B C100 C101 C102 65(3) . . . . ?
C105 C100 C101 C102 5(3) . . . . ?
P1 C100 C101 C102 -163(2) . . . . ?
C100 C101 C102 C103 -5(4) . . . . ?
C101 C102 C103 C104 2(5) . . . . ?
C102 C103 C104 C105 0(5) . . . . ?
C103 C104 C105 C100 1(4) . . . . ?
C21B C100 C105 C104 34(2) . . . . ?
C25B C100 C105 C104 -92(2) . . . . ?
C101 C100 C105 C104 -3(3) . . . . ?
P1 C100 C105 C104 164.4(16) . . . . ?
C35B C200 C201 C202 33(3) . . . . ?
C205 C200 C201 C202 17(3) . . . . ?
C31B C200 C201 C202 -81(2) . . . . ?
P2 C200 C201 C202 -177.6(19) . . . . ?
C34B C203 C202 C201 -29(4) . . . . ?
C32B C203 C202 C201 86(3) . . . . ?
C204 C203 C202 C201 -18(4) . . . . ?
C200 C201 C202 C203 -2(5) . . . . ?
C34B C203 C204 C205 81(9) . . . . ?
C202 C203 C204 C205 22(4) . . . . ?
C32B C203 C204 C205 -22(3) . . . . ?
C203 C204 C205 C200 -9(3) . . . . ?
C35B C200 C205 C204 -52(4) . . . . ?
C201 C200 C205 C204 -10(3) . . . . ?
C31B C200 C205 C204 38(3) . . . . ?
P2 C200 C205 C204 -176.3(19) . . . . ?
C25B C100 C21B C22B 2(4) . . . . ?
C105 C100 C21B C22B -51(3) . . . . ?
C101 C100 C21B C22B 76(3) . . . . ?
P1 C100 C21B C22B 177(2) . . . . ?
C100 C21B C22B C23B 10(7) . . . . ?
C21B C22B C23B C24B -16(9) . . . . ?
C22B C23B C24B C25B 10(9) . . . . ?
C21B C100 C25B C24B -7(4) . . . . ?
C105 C100 C25B C24B 64(3) . . . . ?
C101 C100 C25B C24B -49(3) . . . . ?
P1 C100 C25B C24B 177(2) . . . . ?
C23B C24B C25B C100 2(6) . . . . ?
C35B C200 C31B C32B -9(3) . . . . ?
C201 C200 C31B C32B 70(2) . . . . ?
C205 C200 C31B C32B -36(3) . . . . ?
P2 C200 C31B C32B 178.4(18) . . . . ?
C200 C31B C32B C203 4(3) . . . . ?
C34B C203 C32B C31B 10(3) . . . . ?
C202 C203 C32B C31B -72(3) . . . . ?
C204 C203 C32B C31B 24(3) . . . . ?
C202 C203 C34B C35B 23(4) . . . . ?
C32B C203 C34B C35B -19(5) . . . . ?
C204 C203 C34B C35B -102(10) . . . . ?
C201 C200 C35B C34B -40(3) . . . . ?
C205 C200 C35B C34B 105(5) . . . . ?
C31B C200 C35B C34B 2(3) . . . . ?
P2 C200 C35B C34B 174.0(17) . . . . ?
C203 C34B C35B C200 13(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.291
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.156

#===END