 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2002-11-11 at 13:40:02
#  Using CIFtbx version 2.6.2 16 Jun 1998
 
#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.2
#  Request file    : c:\wingx\files\archive.dat
#  CIF files read  : ljf090 dreduc gaussian sortav struct
 
 
data_ljf090
 
_audit_creation_date            2002-11-11T13:40:02-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.2
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
_publ_requested_category        FO
 
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
 
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety                'C16 H25 Br O S2 Si'
_chemical_formula_sum                   'C16 H25 Br O S2 Si'
_chemical_formula_weight                405.48
_chemical_compound_source               'synthesis as described'
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          'P 1 21/c 1'
_symmetry_space_group_name_Hall         '-P 2ybc'
_symmetry_Int_Tables_number             14
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                          13.96830(10)
_cell_length_b                          10.03890(10)
_cell_length_c                          27.3251(3)
_cell_angle_alpha                       90
_cell_angle_beta                        93.8180(10)
_cell_angle_gamma                       90
_cell_volume                            3823.20(6)
_cell_formula_units_Z                   8
_cell_measurement_temperature           150(2)
_cell_measurement_reflns_used           11128
_cell_measurement_theta_min             1
_cell_measurement_theta_max             30.034
_cell_measurement_wavelength            0.71073
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_description
                                   'irregular prism cleaved from larger crystal'
_exptl_crystal_colour                   colourless
_exptl_crystal_size_max                 0.35
_exptl_crystal_size_mid                 0.27
_exptl_crystal_size_min                 0.2
_exptl_crystal_density_diffrn           1.409
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1680
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
0 0 -1 0.15
0 0 1 0.05
1 0 -1 0.15
-2 0 1 0.12
0 -1 0 0.21
-1 2 2 0.14
 
_exptl_special_details
;
 ?
;
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
 
_exptl_absorpt_coefficient_mu           2.429
_exptl_absorpt_correction_type          gaussian
_exptl_absorpt_process_details
;
   P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
   (1965), 18, 1035-1038
;
_exptl_absorpt_correction_T_min         0.389
_exptl_absorpt_correction_T_max         0.675
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
 
_diffrn_source                          'Enraf Nonius FR590'
_diffrn_ambient_temperature             150(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_radiation_probe                 x-ray
_diffrn_detector                        'CCD plate'
_diffrn_orient_matrix_type              'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11             0.405776E-1
_diffrn_orient_matrix_ub_12             0.774369E-1
_diffrn_orient_matrix_ub_13             -0.86971E-2
_diffrn_orient_matrix_ub_21             -0.445674E-1
_diffrn_orient_matrix_ub_22             0.181131E-1
_diffrn_orient_matrix_ub_23             -0.294146E-1
_diffrn_orient_matrix_ub_31             -0.389262E-1
_diffrn_orient_matrix_ub_32             0.599841E-1
_diffrn_orient_matrix_ub_33             0.201098E-1
_diffrn_measurement_device              '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type         KappaCCD
_diffrn_measurement_method              'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents         0.0417
_diffrn_reflns_av_unetI/netI            0.0295
_diffrn_reflns_number                   46370
_diffrn_reflns_limit_h_min              -18
_diffrn_reflns_limit_h_max              17
_diffrn_reflns_limit_k_min              -13
_diffrn_reflns_limit_k_max              13
_diffrn_reflns_limit_l_min              -35
_diffrn_reflns_limit_l_max              35
_diffrn_reflns_theta_min                1.46
_diffrn_reflns_theta_max                27.5
_diffrn_reflns_theta_full               27.5
_diffrn_measured_fraction_theta_full
                                        1
_diffrn_measured_fraction_theta_max
                                        1
_reflns_number_total                    8757
_reflns_number_gt                       7249
_reflns_threshold_expression            >2sigma(I)
_diffrn_reflns_reduction_process
;
 Short exposure scan sets 1-3 filtered for I > 20 sig(I) and data cut at
 theta max = 27.5 deg
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
 
#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
 
_computing_data_collection              'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement
                                       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
                             'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution           'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics           'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
                                   'WinGX publication routines (Farrugia, 1999)'
 
#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0289P)²+3.2923P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          geom
_refine_ls_hydrogen_treatment           mixed
_refine_ls_extinction_method            none
_refine_ls_number_reflns                8757
_refine_ls_number_parameters            389
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.048
_refine_ls_R_factor_gt                  0.0341
_refine_ls_wR_factor_ref                0.0758
_refine_ls_wR_factor_gt                 0.0722
_refine_ls_goodness_of_fit_ref          1.034
_refine_ls_restrained_S_all             1.034
_refine_ls_shift/su_max                 0.002
_refine_ls_shift/su_mean                0
_refine_diff_density_max                0.949
_refine_diff_density_min                -0.56
_refine_diff_density_rms                0.062
 
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#
 
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
Br Br -0.2901 2.4595 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
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
Br1 Br 0.597989(16) 0.08256(2) 0.185616(9) 0.03238(7) Uani 1 1 d . . .
S11 S 0.28506(4) 0.22873(7) 0.29375(2) 0.03682(15) Uani 1 1 d . . .
S13 S 0.40432(5) 0.06086(6) 0.36668(2) 0.03573(14) Uani 1 1 d . . .
Si1 Si 0.15813(4) -0.23773(6) 0.23926(2) 0.02099(12) Uani 1 1 d . . .
O1 O 0.25749(10) -0.18039(14) 0.26969(5) 0.0232(3) Uani 1 1 d . . .
C11' C 0.36966(14) -0.0024(2) 0.27034(7) 0.0235(4) Uani 1 1 d . . .
C12 C 0.32212(15) 0.0623(2) 0.31210(8) 0.0262(5) Uani 1 1 d . . .
H12 H 0.2638 0.0095 0.319 0.031 Uiso 1 1 calc R . .
C12' C 0.33425(14) -0.1211(2) 0.24983(7) 0.0222(4) Uani 1 1 d . . .
C13' C 0.37781(15) -0.1786(2) 0.21080(8) 0.0270(5) Uani 1 1 d . . .
H13' H 0.3533 -0.2597 0.1971 0.032 Uiso 1 1 calc R . .
C14' C 0.45661(15) -0.1191(2) 0.19148(8) 0.0268(5) Uani 1 1 d . . .
H14' H 0.4862 -0.1586 0.1647 0.032 Uiso 1 1 calc R . .
C14 C 0.3260(2) 0.1373(3) 0.40910(8) 0.0375(6) Uani 1 1 d . . .
H14A H 0.2692 0.0794 0.4118 0.045 Uiso 1 1 calc R . .
H14B H 0.3605 0.1417 0.4419 0.045 Uiso 1 1 calc R . .
C15' C 0.49110(14) -0.0016(2) 0.21188(8) 0.0241(4) Uani 1 1 d . . .
C15 C 0.29210(17) 0.2753(2) 0.39473(8) 0.0301(5) Uani 1 1 d . . .
H15A H 0.3487 0.3323 0.3902 0.036 Uiso 1 1 calc R . .
H15B H 0.2573 0.3136 0.4218 0.036 Uiso 1 1 calc R . .
C16' C 0.44884(15) 0.0571(2) 0.25087(8) 0.0256(4) Uani 1 1 d . . .
H16' H 0.4739 0.138 0.2644 0.031 Uiso 1 1 calc R . .
C16 C 0.22682(18) 0.2786(3) 0.34804(9) 0.0389(6) Uani 1 1 d . . .
H16A H 0.2016 0.3701 0.3432 0.047 Uiso 1 1 calc R . .
H16B H 0.1715 0.2189 0.3521 0.047 Uiso 1 1 calc R . .
C17' C 0.12233(18) -0.1160(3) 0.19040(9) 0.0390(6) Uani 1 1 d . . .
H17A H 0.1181 -0.0269 0.2048 0.059 Uiso 1 1 calc R . .
H17B H 0.0597 -0.1411 0.1748 0.059 Uiso 1 1 calc R . .
H17C H 0.1702 -0.1156 0.1658 0.059 Uiso 1 1 calc R . .
C18' C 0.17838(17) -0.4039(2) 0.21167(9) 0.0342(5) Uani 1 1 d . . .
H18A H 0.2151 -0.3934 0.1826 0.051 Uiso 1 1 calc R . .
H18B H 0.1164 -0.4455 0.2022 0.051 Uiso 1 1 calc R . .
H18C H 0.2143 -0.4605 0.2357 0.051 Uiso 1 1 calc R . .
C19' C 0.06953(14) -0.2490(2) 0.28805(8) 0.0236(4) Uani 1 1 d . . .
C110 C -0.03229(15) -0.2614(3) 0.26339(9) 0.0333(5) Uani 1 1 d . . .
H11A H -0.0349 -0.3374 0.2408 0.05 Uiso 1 1 calc R . .
H11B H -0.0487 -0.1797 0.2451 0.05 Uiso 1 1 calc R . .
H11C H -0.0782 -0.2752 0.2885 0.05 Uiso 1 1 calc R . .
C111 C 0.07392(17) -0.1251(2) 0.32103(9) 0.0341(5) Uani 1 1 d . . .
H11D H 0.0217 -0.1285 0.3432 0.051 Uiso 1 1 calc R . .
H11E H 0.0672 -0.0449 0.3006 0.051 Uiso 1 1 calc R . .
H11F H 0.1357 -0.1228 0.3403 0.051 Uiso 1 1 calc R . .
C112 C 0.09099(18) -0.3716(2) 0.32049(9) 0.0354(5) Uani 1 1 d . . .
H11G H 0.1565 -0.3655 0.3356 0.053 Uiso 1 1 calc R . .
H11H H 0.0847 -0.4524 0.3004 0.053 Uiso 1 1 calc R . .
H11I H 0.0454 -0.3753 0.3462 0.053 Uiso 1 1 calc R . .
Br2 Br -0.00860(2) 0.38226(3) -0.078750(10) 0.04649(8) Uani 1 1 d . . .
S21 S 0.33560(4) 0.25268(7) 0.04383(2) 0.03984(16) Uani 1 1 d . . .
S23 S 0.16982(5) 0.25198(8) 0.10926(2) 0.04311(17) Uani 1 1 d . . .
Si2 Si 0.25893(5) -0.20502(7) -0.01114(2) 0.02904(14) Uani 1 1 d . . .
O2 O 0.20134(11) -0.08380(15) 0.01733(6) 0.0310(3) Uani 1 1 d . . .
C21' C 0.16243(14) 0.1462(2) 0.01692(7) 0.0240(4) Uani 1 1 d . . .
C22' C 0.15052(15) 0.0196(2) -0.00362(8) 0.0272(5) Uani 1 1 d . . .
C22 C 0.22982(15) 0.1659(2) 0.06176(7) 0.0247(4) Uani 1 1 d . . .
H22 H 0.25 0.0762 0.0746 0.03 Uiso 1 1 calc R . .
C23' C 0.08613(16) 0.0010(2) -0.04431(8) 0.0323(5) Uani 1 1 d . . .
H23' H 0.0758 -0.086 -0.0573 0.039 Uiso 1 1 calc R . .
C24 C 0.26683(19) 0.2480(3) 0.15687(9) 0.0430(6) Uani 1 1 d . . .
H24A H 0.2442 0.2898 0.1868 0.052 Uiso 1 1 calc R . .
H24B H 0.2824 0.1539 0.1648 0.052 Uiso 1 1 calc R . .
C24' C 0.03712(17) 0.1080(3) -0.06596(8) 0.0341(5) Uani 1 1 d . . .
H24' H -0.0066 0.0949 -0.0937 0.041 Uiso 1 1 calc R . .
C25 C 0.35709(19) 0.3175(3) 0.14371(9) 0.0417(6) Uani 1 1 d . . .
H25A H 0.4026 0.3201 0.1731 0.05 Uiso 1 1 calc R . .
H25B H 0.3412 0.4106 0.1344 0.05 Uiso 1 1 calc R . .
C25' C 0.05258(16) 0.2334(2) -0.04670(8) 0.0314(5) Uani 1 1 d . . .
C26' C 0.11330(16) 0.2540(2) -0.00510(8) 0.0286(5) Uani 1 1 d . . .
H26' H 0.1214 0.3409 0.0083 0.034 Uiso 1 1 calc R . .
C26 C 0.40591(18) 0.2522(3) 0.10225(9) 0.0417(6) Uani 1 1 d . . .
H26A H 0.4211 0.1588 0.1115 0.05 Uiso 1 1 calc R . .
H26B H 0.4674 0.2986 0.0981 0.05 Uiso 1 1 calc R . .
C27' C 0.3125(2) -0.1364(3) -0.06621(10) 0.0508(7) Uani 1 1 d . . .
H27A H 0.262 -0.096 -0.088 0.076 Uiso 1 1 calc R . .
H27B H 0.3433 -0.2084 -0.0836 0.076 Uiso 1 1 calc R . .
H27C H 0.3603 -0.0688 -0.0561 0.076 Uiso 1 1 calc R . .
C28' C 0.1738(2) -0.3408(3) -0.02850(10) 0.0445(6) Uani 1 1 d . . .
H28A H 0.1375 -0.3644 -0.0002 0.067 Uiso 1 1 calc R . .
H28B H 0.2094 -0.4188 -0.0389 0.067 Uiso 1 1 calc R . .
H28C H 0.1293 -0.311 -0.0556 0.067 Uiso 1 1 calc R . .
C29' C 0.35471(17) -0.2610(2) 0.03599(8) 0.0313(5) Uani 1 1 d . . .
C210 C 0.4085(2) -0.3802(3) 0.01561(10) 0.0438(6) Uani 1 1 d . . .
H21A H 0.4378 -0.3537 -0.0145 0.066 Uiso 1 1 calc R . .
H21B H 0.3634 -0.4535 0.0084 0.066 Uiso 1 1 calc R . .
H21C H 0.4588 -0.4096 0.04 0.066 Uiso 1 1 calc R . .
C211 C 0.42720(19) -0.1482(3) 0.04742(11) 0.0448(6) Uani 1 1 d . . .
H21D H 0.4764 -0.1786 0.0722 0.067 Uiso 1 1 calc R . .
H21E H 0.3938 -0.0708 0.06 0.067 Uiso 1 1 calc R . .
H21F H 0.4576 -0.1234 0.0174 0.067 Uiso 1 1 calc R . .
C212 C 0.3086(2) -0.3042(3) 0.08320(9) 0.0457(7) Uani 1 1 d . . .
H21G H 0.3587 -0.3347 0.1074 0.068 Uiso 1 1 calc R . .
H21H H 0.2632 -0.3769 0.0756 0.068 Uiso 1 1 calc R . .
H21I H 0.2746 -0.2284 0.0966 0.068 Uiso 1 1 calc R . .
 
 
 
#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#
 
_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
Br1 C15' 1.897(2) . ?
S11 C16 1.809(2) . ?
S11 C12 1.810(2) . ?
S13 C14 1.816(2) . ?
S13 C12 1.821(2) . ?
Si1 O1 1.6719(15) . ?
Si1 C17' 1.854(2) . ?
Si1 C18' 1.860(2) . ?
Si1 C19' 1.882(2) . ?
O1 C12' 1.370(2) . ?
C11' C16' 1.393(3) . ?
C11' C12' 1.394(3) . ?
C11' C12 1.505(3) . ?
C12 H12 1 . ?
C12' C13' 1.388(3) . ?
C13' C14' 1.387(3) . ?
C13' H13' 0.95 . ?
C14' C15' 1.378(3) . ?
C14' H14' 0.95 . ?
C14 C15 1.508(3) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15' C16' 1.383(3) . ?
C15 C16 1.518(3) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16' H16' 0.95 . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17' H17A 0.98 . ?
C17' H17B 0.98 . ?
C17' H17C 0.98 . ?
C18' H18A 0.98 . ?
C18' H18B 0.98 . ?
C18' H18C 0.98 . ?
C19' C112 1.535(3) . ?
C19' C111 1.535(3) . ?
C19' C110 1.538(3) . ?
C110 H11A 0.98 . ?
C110 H11B 0.98 . ?
C110 H11C 0.98 . ?
C111 H11D 0.98 . ?
C111 H11E 0.98 . ?
C111 H11F 0.98 . ?
C112 H11G 0.98 . ?
C112 H11H 0.98 . ?
C112 H11I 0.98 . ?
Br2 C25' 1.905(2) . ?
S21 C22 1.811(2) . ?
S21 C26 1.818(2) . ?
S23 C22 1.811(2) . ?
S23 C24 1.815(2) . ?
Si2 O2 1.6783(17) . ?
Si2 C28' 1.850(3) . ?
Si2 C27' 1.857(3) . ?
Si2 C29' 1.880(2) . ?
O2 C22' 1.362(3) . ?
C21' C22' 1.395(3) . ?
C21' C26' 1.396(3) . ?
C21' C22 1.507(3) . ?
C22' C23' 1.395(3) . ?
C22 H22 1 . ?
C23' C24' 1.385(3) . ?
C23' H23' 0.95 . ?
C24 C25 1.505(4) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C24' C25' 1.377(3) . ?
C24' H24' 0.95 . ?
C25 C26 1.510(4) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C25' C26' 1.388(3) . ?
C26' H26' 0.95 . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27' H27A 0.98 . ?
C27' H27B 0.98 . ?
C27' H27C 0.98 . ?
C28' H28A 0.98 . ?
C28' H28B 0.98 . ?
C28' H28C 0.98 . ?
C29' C211 1.537(3) . ?
C29' C210 1.537(3) . ?
C29' C212 1.542(3) . ?
C210 H21A 0.98 . ?
C210 H21B 0.98 . ?
C210 H21C 0.98 . ?
C211 H21D 0.98 . ?
C211 H21E 0.98 . ?
C211 H21F 0.98 . ?
C212 H21G 0.98 . ?
C212 H21H 0.98 . ?
C212 H21I 0.98 . ?
 
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
C16 S11 C12 99.45(11) . . ?
C14 S13 C12 98.38(11) . . ?
O1 Si1 C17' 107.84(10) . . ?
O1 Si1 C18' 111.51(9) . . ?
C17' Si1 C18' 109.90(12) . . ?
O1 Si1 C19' 103.40(8) . . ?
C17' Si1 C19' 113.03(10) . . ?
C18' Si1 C19' 110.97(10) . . ?
C12' O1 Si1 126.77(13) . . ?
C16' C11' C12' 118.82(19) . . ?
C16' C11' C12 120.45(19) . . ?
C12' C11' C12 120.72(18) . . ?
C11' C12 S11 108.69(15) . . ?
C11' C12 S13 109.37(15) . . ?
S11 C12 S13 112.77(11) . . ?
C11' C12 H12 108.6 . . ?
S11 C12 H12 108.6 . . ?
S13 C12 H12 108.6 . . ?
O1 C12' C13' 121.20(19) . . ?
O1 C12' C11' 118.60(18) . . ?
C13' C12' C11' 120.18(19) . . ?
C14' C13' C12' 120.9(2) . . ?
C14' C13' H13' 119.6 . . ?
C12' C13' H13' 119.6 . . ?
C15' C14' C13' 118.65(19) . . ?
C15' C14' H14' 120.7 . . ?
C13' C14' H14' 120.7 . . ?
C15 C14 S13 114.46(16) . . ?
C15 C14 H14A 108.6 . . ?
S13 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
S13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C14' C15' C16' 121.34(19) . . ?
C14' C15' Br1 119.39(15) . . ?
C16' C15' Br1 119.26(16) . . ?
C14 C15 C16 113.5(2) . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C15' C16' C11' 120.2(2) . . ?
C15' C16' H16' 119.9 . . ?
C11' C16' H16' 119.9 . . ?
C15 C16 S11 113.91(16) . . ?
C15 C16 H16A 108.8 . . ?
S11 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
S11 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
Si1 C17' H17A 109.5 . . ?
Si1 C17' H17B 109.5 . . ?
H17A C17' H17B 109.5 . . ?
Si1 C17' H17C 109.5 . . ?
H17A C17' H17C 109.5 . . ?
H17B C17' H17C 109.5 . . ?
Si1 C18' H18A 109.5 . . ?
Si1 C18' H18B 109.5 . . ?
H18A C18' H18B 109.5 . . ?
Si1 C18' H18C 109.5 . . ?
H18A C18' H18C 109.5 . . ?
H18B C18' H18C 109.5 . . ?
C112 C19' C111 108.20(19) . . ?
C112 C19' C110 109.12(18) . . ?
C111 C19' C110 108.81(18) . . ?
C112 C19' Si1 110.19(15) . . ?
C111 C19' Si1 111.38(15) . . ?
C110 C19' Si1 109.09(15) . . ?
C19' C110 H11A 109.5 . . ?
C19' C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C19' C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C19' C111 H11D 109.5 . . ?
C19' C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C19' C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C19' C112 H11G 109.5 . . ?
C19' C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
C19' C112 H11I 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C22 S21 C26 99.44(11) . . ?
C22 S23 C24 98.30(11) . . ?
O2 Si2 C28' 109.46(11) . . ?
O2 Si2 C27' 109.76(12) . . ?
C28' Si2 C27' 110.62(14) . . ?
O2 Si2 C29' 103.92(9) . . ?
C28' Si2 C29' 111.80(12) . . ?
C27' Si2 C29' 111.06(12) . . ?
C22' O2 Si2 127.61(14) . . ?
C22' C21' C26' 119.38(19) . . ?
C22' C21' C22 119.87(19) . . ?
C26' C21' C22 120.7(2) . . ?
O2 C22' C21' 118.71(19) . . ?
O2 C22' C23' 121.5(2) . . ?
C21' C22' C23' 119.7(2) . . ?
C21' C22 S21 108.66(14) . . ?
C21' C22 S23 110.58(14) . . ?
S21 C22 S23 112.92(12) . . ?
C21' C22 H22 108.2 . . ?
S21 C22 H22 108.2 . . ?
S23 C22 H22 108.2 . . ?
C24' C23' C22' 120.7(2) . . ?
C24' C23' H23' 119.6 . . ?
C22' C23' H23' 119.6 . . ?
C25 C24 S23 114.57(18) . . ?
C25 C24 H24A 108.6 . . ?
S23 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
S23 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
C25' C24' C23' 119.1(2) . . ?
C25' C24' H24' 120.5 . . ?
C23' C24' H24' 120.5 . . ?
C24 C25 C26 113.9(2) . . ?
C24 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C24' C25' C26' 121.4(2) . . ?
C24' C25' Br2 119.20(17) . . ?
C26' C25' Br2 119.39(19) . . ?
C25' C26' C21' 119.6(2) . . ?
C25' C26' H26' 120.2 . . ?
C21' C26' H26' 120.2 . . ?
C25 C26 S21 114.39(18) . . ?
C25 C26 H26A 108.7 . . ?
S21 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
S21 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
Si2 C27' H27A 109.5 . . ?
Si2 C27' H27B 109.5 . . ?
H27A C27' H27B 109.5 . . ?
Si2 C27' H27C 109.5 . . ?
H27A C27' H27C 109.5 . . ?
H27B C27' H27C 109.5 . . ?
Si2 C28' H28A 109.5 . . ?
Si2 C28' H28B 109.5 . . ?
H28A C28' H28B 109.5 . . ?
Si2 C28' H28C 109.5 . . ?
H28A C28' H28C 109.5 . . ?
H28B C28' H28C 109.5 . . ?
C211 C29' C210 108.4(2) . . ?
C211 C29' C212 110.1(2) . . ?
C210 C29' C212 109.0(2) . . ?
C211 C29' Si2 110.37(17) . . ?
C210 C29' Si2 109.11(16) . . ?
C212 C29' Si2 109.83(17) . . ?
C29' C210 H21A 109.5 . . ?
C29' C210 H21B 109.5 . . ?
H21A C210 H21B 109.5 . . ?
C29' C210 H21C 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C29' C211 H21D 109.5 . . ?
C29' C211 H21E 109.5 . . ?
H21D C211 H21E 109.5 . . ?
C29' C211 H21F 109.5 . . ?
H21D C211 H21F 109.5 . . ?
H21E C211 H21F 109.5 . . ?
C29' C212 H21G 109.5 . . ?
C29' C212 H21H 109.5 . . ?
H21G C212 H21H 109.5 . . ?
C29' C212 H21I 109.5 . . ?
H21G C212 H21I 109.5 . . ?
H21H C212 H21I 109.5 . . ?
 
