#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/33/1503379.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1503379
loop_
_publ_author_name
'Kim, Youngmin'
'Kim, Mieock'
'Gabbaï, François P'
_publ_section_title
;
 Synthesis and anion affinity of a bidendate sulfonium fluorosilane Lewis
 acid.
;
_journal_issue                   3
_journal_name_full               'Organic letters'
_journal_page_first              600
_journal_page_last               602
_journal_paper_doi               10.1021/ol902641v
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C37.25 H30.5 Cl2.5 F2 S Si'
_chemical_formula_weight         664.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.029(3)
_cell_length_b                   24.029(3)
_cell_length_c                   11.095(2)
_cell_measurement_temperature    163(2)
_cell_volume                     6406.2(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            29982
_diffrn_reflns_theta_full        23.98
_diffrn_reflns_theta_max         23.98
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_T_max  0.9552
_exptl_absorpt_correction_T_min  0.9098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2756
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5022
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.171
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0150P)²+43.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1703
_reflns_number_gt                3383
_reflns_number_total             5022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol902641v_si_001.cif
_cod_data_source_block           n
_cod_original_cell_volume        6406.4(18)
_cod_original_sg_symbol_H-M      p4/n
_cod_original_formula_sum        'C37.25 H30.50 Cl2.50 F2 S Si'
_cod_database_code               1503379
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'
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
Si1 Si 0.32261(5) 0.52426(5) -0.02796(12) 0.0221(3) Uani 1 1 d .
S1 S 0.20089(5) 0.49704(5) 0.11450(12) 0.0283(3) Uani 1 1 d .
F1 F 0.37977(10) 0.55201(11) 0.0406(2) 0.0322(7) Uani 1 1 d .
F2 F 0.26262(10) 0.49796(10) -0.0932(2) 0.0235(6) Uani 1 1 d .
C1 C 0.22664(18) 0.56710(18) 0.1162(4) 0.0241(11) Uani 1 1 d .
C2 C 0.19689(19) 0.6073(2) 0.1767(5) 0.0294(12) Uani 1 1 d .
H9A H 0.1621 0.5985 0.2127 0.035 Uiso 1 1 calc R
C3 C 0.2181(2) 0.6606(2) 0.1846(5) 0.0360(13) Uani 1 1 d .
H22A H 0.1984 0.6887 0.2272 0.043 Uiso 1 1 calc R
C4 C 0.2683(2) 0.6724(2) 0.1297(5) 0.0342(13) Uani 1 1 d .
H19A H 0.2831 0.7091 0.1335 0.041 Uiso 1 1 calc R
C5 C 0.2974(2) 0.6312(2) 0.0693(5) 0.0318(12) Uani 1 1 d .
H27A H 0.3320 0.6404 0.0331 0.038 Uiso 1 1 calc R
C6 C 0.27804(18) 0.57677(19) 0.0593(4) 0.0257(11) Uani 1 1 d .
C7 C 0.1389(2) 0.5019(2) 0.0260(6) 0.0464(16) Uani 1 1 d .
H32A H 0.1489 0.5064 -0.0591 0.070 Uiso 1 1 calc R
H32B H 0.1170 0.5341 0.0526 0.070 Uiso 1 1 calc R
H32C H 0.1169 0.4679 0.0359 0.070 Uiso 1 1 calc R
C8 C 0.1749(3) 0.4889(2) 0.2643(6) 0.0566(18) Uani 1 1 d .
H38A H 0.2061 0.4857 0.3206 0.085 Uiso 1 1 calc R
H38B H 0.1520 0.4551 0.2687 0.085 Uiso 1 1 calc R
H38C H 0.1521 0.5213 0.2857 0.085 Uiso 1 1 calc R
C9 C 0.35001(18) 0.54684(18) -0.1846(4) 0.0225(10) Uani 1 1 d .
C10 C 0.31614(19) 0.57681(18) -0.2678(5) 0.0264(11) Uani 1 1 d .
C11 C 0.26030(19) 0.59359(18) -0.2417(5) 0.0273(11) Uani 1 1 d .
H24A H 0.2451 0.5859 -0.1644 0.033 Uiso 1 1 calc R
C12 C 0.2283(2) 0.6204(2) -0.3251(5) 0.0364(13) Uani 1 1 d .
H23A H 0.1914 0.6311 -0.3043 0.044 Uiso 1 1 calc R
C13 C 0.2486(2) 0.6326(2) -0.4417(5) 0.0453(15) Uani 1 1 d .
H30A H 0.2252 0.6501 -0.4994 0.054 Uiso 1 1 calc R
C14 C 0.3012(2) 0.6192(2) -0.4702(5) 0.0454(15) Uani 1 1 d .
H28A H 0.3150 0.6280 -0.5482 0.055 Uiso 1 1 calc R
C15 C 0.3370(2) 0.5921(2) -0.3859(5) 0.0331(12) Uani 1 1 d .
C16 C 0.3916(2) 0.5795(2) -0.4152(5) 0.0367(13) Uani 1 1 d .
H18A H 0.4057 0.5907 -0.4914 0.044 Uiso 1 1 calc R
C17 C 0.4263(2) 0.5510(2) -0.3367(5) 0.0320(12) Uani 1 1 d .
C18 C 0.4826(2) 0.5387(2) -0.3683(5) 0.0399(14) Uani 1 1 d .
H25A H 0.4965 0.5503 -0.4444 0.048 Uiso 1 1 calc R
C19 C 0.5163(2) 0.5109(2) -0.2927(5) 0.0385(14) Uani 1 1 d .
H26A H 0.5538 0.5037 -0.3150 0.046 Uiso 1 1 calc R
C20 C 0.4961(2) 0.4924(2) -0.1804(5) 0.0309(12) Uani 1 1 d .
H12A H 0.5201 0.4722 -0.1283 0.037 Uiso 1 1 calc R
C21 C 0.44318(18) 0.50289(18) -0.1452(5) 0.0259(11) Uani 1 1 d .
H15A H 0.4307 0.4894 -0.0693 0.031 Uiso 1 1 calc R
C22 C 0.40542(18) 0.53388(18) -0.2200(4) 0.0238(11) Uani 1 1 d .
C23 C 0.33674(18) 0.4523(2) 0.0407(4) 0.0280(12) Uani 1 1 d .
C24 C 0.3394(2) 0.4445(3) 0.1679(5) 0.0393(14) Uani 1 1 d .
C25 C 0.3349(2) 0.4889(3) 0.2512(5) 0.0516(18) Uani 1 1 d .
H29A H 0.3308 0.5258 0.2213 0.062 Uiso 1 1 calc R
C26 C 0.3364(2) 0.4807(4) 0.3746(6) 0.075(3) Uani 1 1 d .
H43A H 0.3320 0.5112 0.4281 0.089 Uiso 1 1 calc R
C27 C 0.3446(3) 0.4269(5) 0.4198(7) 0.102(4) Uani 1 1 d .
H36A H 0.3473 0.4213 0.5044 0.123 Uiso 1 1 calc R
C28 C 0.3488(3) 0.3833(5) 0.3452(8) 0.095(3) Uani 1 1 d .
H45A H 0.3539 0.3472 0.3785 0.114 Uiso 1 1 calc R
C29 C 0.3459(2) 0.3891(3) 0.2176(6) 0.059(2) Uani 1 1 d .
C30 C 0.3499(2) 0.3443(3) 0.1409(8) 0.068(2) Uani 1 1 d .
H35A H 0.3543 0.3082 0.1745 0.082 Uiso 1 1 calc R
C31 C 0.3477(2) 0.3498(2) 0.0167(7) 0.0514(18) Uani 1 1 d .
C32 C 0.3514(2) 0.3029(2) -0.0610(9) 0.066(2) Uani 1 1 d .
H34A H 0.3564 0.2669 -0.0270 0.080 Uiso 1 1 calc R
C33 C 0.3480(3) 0.3082(3) -0.1817(9) 0.073(2) Uani 1 1 d .
H40A H 0.3501 0.2762 -0.2318 0.088 Uiso 1 1 calc R
C34 C 0.3414(2) 0.3606(2) -0.2326(7) 0.0530(17) Uani 1 1 d .
H37A H 0.3395 0.3641 -0.3178 0.064 Uiso 1 1 calc R
C35 C 0.33773(19) 0.4068(2) -0.1630(5) 0.0312(12) Uani 1 1 d .
H16A H 0.3332 0.4420 -0.2009 0.037 Uiso 1 1 calc R
C36 C 0.34042(18) 0.4044(2) -0.0338(5) 0.0312(12) Uani 1 1 d .
C37 C 0.4728(3) 0.2950(3) -0.3462(7) 0.068(2) Uani 1 1 d .
H10A H 0.5060 0.2729 -0.3681 0.081 Uiso 1 1 calc R
H10B H 0.4594 0.2815 -0.2671 0.081 Uiso 1 1 calc R
C38 C 0.271(3) 0.230(3) 0.4641(14) 0.133(3) Uani 0.25 1 d PD
H38F H 0.3091 0.2201 0.4691 0.160 Uiso 0.25 1 d PR
H38D H 0.2484 0.1981 0.4814 0.160 Uiso 0.25 1 d PR
Cl1 Cl 0.42168(8) 0.28366(9) -0.45230(17) 0.0763(6) Uani 1 1 d .
Cl2 Cl 0.49189(9) 0.36421(8) -0.3325(2) 0.0812(6) Uani 1 1 d .
Cl3 Cl 0.2500 0.2500 0.3201(5) 0.133(3) Uani 1 4 d SD
Cl4 Cl 0.2362(10) 0.2702(10) 0.5692(8) 0.133(3) Uani 0.25 1 d PD
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'
F F 0.0171 0.0103 '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'
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'
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
F1 Si1 F2 177.32(15) . .
F1 Si1 C6 88.12(17) . .
F2 Si1 C6 89.22(17) . .
F1 Si1 C23 91.88(18) . .
F2 Si1 C23 89.10(17) . .
C6 Si1 C23 119.4(2) . .
F1 Si1 C9 90.97(17) . .
F2 Si1 C9 90.57(16) . .
C6 Si1 C9 117.3(2) . .
C23 Si1 C9 123.2(2) . .
C8 S1 C7 103.1(3) . .
C8 S1 C1 102.4(3) . .
C7 S1 C1 103.4(2) . .
C2 C1 C6 124.0(4) . .
C2 C1 S1 119.0(4) . .
C6 C1 S1 117.0(3) . .
C1 C2 C3 119.3(5) . .
C1 C2 H9A 120.3 . .
C3 C2 H9A 120.3 . .
C2 C3 C4 119.0(5) . .
C2 C3 H22A 120.5 . .
C4 C3 H22A 120.5 . .
C3 C4 C5 120.4(5) . .
C3 C4 H19A 119.8 . .
C5 C4 H19A 119.8 . .
C4 C5 C6 122.8(5) . .
C4 C5 H27A 118.6 . .
C6 C5 H27A 118.6 . .
C5 C6 C1 114.4(4) . .
C5 C6 Si1 118.1(4) . .
C1 C6 Si1 127.5(3) . .
S1 C7 H32A 109.5 . .
S1 C7 H32B 109.5 . .
H32A C7 H32B 109.5 . .
S1 C7 H32C 109.5 . .
H32A C7 H32C 109.5 . .
H32B C7 H32C 109.5 . .
S1 C8 H38A 109.5 . .
S1 C8 H38B 109.5 . .
H38A C8 H38B 109.5 . .
S1 C8 H38C 109.5 . .
H38A C8 H38C 109.5 . .
H38B C8 H38C 109.5 . .
C22 C9 C10 117.8(4) . .
C22 C9 Si1 120.3(3) . .
C10 C9 Si1 121.9(3) . .
C9 C10 C11 123.1(4) . .
C9 C10 C15 121.0(4) . .
C11 C10 C15 115.8(4) . .
C12 C11 C10 121.6(5) . .
C12 C11 H24A 119.2 . .
C10 C11 H24A 119.2 . .
C11 C12 C13 121.5(5) . .
C11 C12 H23A 119.2 . .
C13 C12 H23A 119.2 . .
C14 C13 C12 119.5(5) . .
C14 C13 H30A 120.3 . .
C12 C13 H30A 120.3 . .
C13 C14 C15 121.4(5) . .
C13 C14 H28A 119.3 . .
C15 C14 H28A 119.3 . .
C16 C15 C14 121.0(5) . .
C16 C15 C10 119.0(5) . .
C14 C15 C10 120.0(5) . .
C17 C16 C15 122.0(5) . .
C17 C16 H18A 119.0 . .
C15 C16 H18A 119.0 . .
C16 C17 C18 121.2(5) . .
C16 C17 C22 119.6(4) . .
C18 C17 C22 119.2(5) . .
C19 C18 C17 121.4(5) . .
C19 C18 H25A 119.3 . .
C17 C18 H25A 119.3 . .
C18 C19 C20 120.1(5) . .
C18 C19 H26A 119.9 . .
C20 C19 H26A 119.9 . .
C21 C20 C19 121.3(5) . .
C21 C20 H12A 119.3 . .
C19 C20 H12A 119.3 . .
C20 C21 C22 121.5(5) . .
C20 C21 H15A 119.2 . .
C22 C21 H15A 119.2 . .
C9 C22 C21 123.0(4) . .
C9 C22 C17 120.5(4) . .
C21 C22 C17 116.4(4) . .
C36 C23 C24 117.9(5) . .
C36 C23 Si1 120.7(4) . .
C24 C23 Si1 121.2(4) . .
C25 C24 C23 123.0(5) . .
C25 C24 C29 116.9(6) . .
C23 C24 C29 120.1(6) . .
C26 C25 C24 122.4(7) . .
C26 C25 H29A 118.8 . .
C24 C25 H29A 118.8 . .
C25 C26 C27 119.4(8) . .
C25 C26 H43A 120.3 . .
C27 C26 H43A 120.3 . .
C28 C27 C26 120.8(7) . .
C28 C27 H36A 119.6 . .
C26 C27 H36A 119.6 . .
C27 C28 C29 122.2(9) . .
C27 C28 H45A 118.9 . .
C29 C28 H45A 118.9 . .
C30 C29 C28 122.3(8) . .
C30 C29 C24 119.4(6) . .
C28 C29 C24 118.3(8) . .
C29 C30 C31 122.7(6) . .
C29 C30 H35A 118.7 . .
C31 C30 H35A 118.7 . .
C30 C31 C32 121.8(6) . .
C30 C31 C36 118.6(6) . .
C32 C31 C36 119.7(6) . .
C33 C32 C31 121.6(6) . .
C33 C32 H34A 119.2 . .
C31 C32 H34A 119.2 . .
C32 C33 C34 119.8(7) . .
C32 C33 H40A 120.1 . .
C34 C33 H40A 120.1 . .
C35 C34 C33 121.2(7) . .
C35 C34 H37A 119.4 . .
C33 C34 H37A 119.4 . .
C34 C35 C36 122.1(5) . .
C34 C35 H16A 118.9 . .
C36 C35 H16A 118.9 . .
C23 C36 C35 123.0(4) . .
C23 C36 C31 121.4(5) . .
C35 C36 C31 115.6(5) . .
Cl1 C37 Cl2 113.7(4) . .
Cl1 C37 H10A 108.8 . .
Cl2 C37 H10A 108.8 . .
Cl1 C37 H10B 108.8 . .
Cl2 C37 H10B 108.8 . .
H10A C37 H10B 107.7 . .
C38 C38 C38 90.000(6) 2 4
C38 C38 Cl4 91(2) 2 3
C38 C38 Cl4 82(4) 4 3
C38 C38 C38 45.000(11) 2 3
C38 C38 C38 45.000(7) 4 3
Cl4 C38 C38 84.8(14) 3 3
C38 C38 Cl4 55(2) 2 4
C38 C38 Cl4 90(2) 4 4
Cl4 C38 Cl4 36.0(14) 3 4
C38 C38 Cl4 67(3) 3 4
C38 C38 Cl4 84(3) 2 2
C38 C38 Cl4 50.3(13) 4 2
Cl4 C38 Cl4 32.6(13) 3 2
C38 C38 Cl4 58(3) 3 2
Cl4 C38 Cl4 46.9(9) 4 2
C38 C38 Cl4 55(2) 2 .
C38 C38 Cl4 62(3) 4 .
Cl4 C38 Cl4 43.0(11) 3 .
C38 C38 Cl4 43.0(9) 3 .
Cl4 C38 Cl4 28.7(6) 4 .
Cl4 C38 Cl4 28.9(6) 2 .
C38 C38 Cl3 73.9(4) 2 .
C38 C38 Cl3 73.9(4) 4 .
Cl4 C38 Cl3 151(2) 3 .
C38 C38 Cl3 66.9(6) 3 .
Cl4 C38 Cl3 127(3) 4 .
Cl4 C38 Cl3 120(3) 2 .
Cl4 C38 Cl3 109.6(12) . .
C38 C38 H38F 106.3 2 .
C38 C38 H38F 163.4 4 .
Cl4 C38 H38F 94.2 3 .
C38 C38 H38F 151.1 3 .
Cl4 C38 H38F 95.9 4 .
Cl4 C38 H38F 126.7 2 .
Cl4 C38 H38F 124.5 . .
Cl3 C38 H38F 113.4 . .
C38 C38 H38D 142.6 2 .
C38 C38 H38D 55.1 4 .
Cl4 C38 H38D 73.4 3 .
C38 C38 H38D 99.0 3 .
Cl4 C38 H38D 106.8 4 .
Cl4 C38 H38D 64.3 2 .
Cl4 C38 H38D 92.8 . .
Cl3 C38 H38D 104.2 . .
H38F C38 H38D 108.3 . .
C38 Cl3 C38 32.3(9) 2 3
C38 Cl3 C38 46.3(13) 2 4
C38 Cl3 C38 32.3(9) 3 4
C38 Cl3 C38 32.3(9) 2 .
C38 Cl3 C38 46.3(13) 3 .
C38 Cl3 C38 32.3(9) 4 .
Cl4 Cl4 Cl4 90.000(1) 4 2
Cl4 Cl4 C38 98(3) 4 3
Cl4 Cl4 C38 88(4) 2 3
Cl4 Cl4 Cl4 45.000(3) 4 3
Cl4 Cl4 Cl4 45.000(2) 2 3
C38 Cl4 Cl4 93.9(16) 3 3
Cl4 Cl4 C38 56(3) 4 2
Cl4 Cl4 C38 96(2) 2 2
C38 Cl4 C38 42.5(17) 3 2
Cl4 Cl4 C38 72(4) 3 2
Cl4 Cl4 C38 88(3) 4 4
Cl4 Cl4 C38 49.7(16) 2 4
C38 Cl4 C38 39.1(16) 3 4
Cl4 Cl4 C38 61(3) 3 4
C38 Cl4 C38 55.1(16) 2 4
Cl4 Cl4 C38 55(2) 4 .
Cl4 Cl4 C38 63(3) 2 .
C38 Cl4 C38 52.2(17) 3 .
Cl4 Cl4 C38 43.1(9) 3 .
C38 Cl4 C38 34.2(9) 2 .
C38 Cl4 C38 33.9(9) 4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 F1 1.706(3) .
Si1 F2 1.732(3) .
Si1 C6 1.918(5) .
Si1 C23 1.920(5) .
Si1 C9 1.937(5) .
S1 C8 1.787(6) .
S1 C7 1.788(5) .
S1 C1 1.794(4) .
C1 C2 1.377(7) .
C1 C6 1.406(6) .
C2 C3 1.381(7) .
C2 H9A 0.9500 .
C3 C4 1.382(7) .
C3 H22A 0.9500 .
C4 C5 1.386(7) .
C4 H19A 0.9500 .
C5 C6 1.393(7) .
C5 H27A 0.9500 .
C7 H32A 0.9800 .
C7 H32B 0.9800 .
C7 H32C 0.9800 .
C8 H38A 0.9800 .
C8 H38B 0.9800 .
C8 H38C 0.9800 .
C9 C22 1.422(6) .
C9 C10 1.426(6) .
C10 C11 1.431(7) .
C10 C15 1.449(7) .
C11 C12 1.365(7) .
C11 H24A 0.9500 .
C12 C13 1.413(8) .
C12 H23A 0.9500 .
C13 C14 1.342(8) .
C13 H30A 0.9500 .
C14 C15 1.428(7) .
C14 H28A 0.9500 .
C15 C16 1.386(7) .
C16 C17 1.386(7) .
C16 H18A 0.9500 .
C17 C18 1.429(7) .
C17 C22 1.449(7) .
C18 C19 1.343(8) .
C18 H25A 0.9500 .
C19 C20 1.409(7) .
C19 H26A 0.9500 .
C20 C21 1.354(7) .
C20 H12A 0.9500 .
C21 C22 1.438(7) .
C21 H15A 0.9500 .
C23 C36 1.420(7) .
C23 C24 1.425(7) .
C24 C25 1.416(9) .
C24 C29 1.450(9) .
C25 C26 1.384(9) .
C25 H29A 0.9500 .
C26 C27 1.401(13) .
C26 H43A 0.9500 .
C27 C28 1.339(14) .
C27 H36A 0.9500 .
C28 C29 1.424(10) .
C28 H45A 0.9500 .
C29 C30 1.375(10) .
C30 C31 1.385(10) .
C30 H35A 0.9500 .
C31 C32 1.421(10) .
C31 C36 1.438(7) .
C32 C33 1.348(11) .
C32 H34A 0.9500 .
C33 C34 1.390(9) .
C33 H40A 0.9500 .
C34 C35 1.356(7) .
C34 H37A 0.9500 .
C35 C36 1.436(7) .
C35 H16A 0.9500 .
C37 Cl1 1.722(7) .
C37 Cl2 1.732(7) .
C37 H10A 0.9900 .
C37 H10B 0.9900 .
C38 C38 0.97(3) 2
C38 C38 0.97(3) 4
C38 Cl4 1.18(2) 3
C38 C38 1.37(4) 3
C38 Cl4 1.42(4) 4
C38 Cl4 1.53(4) 2
C38 Cl4 1.720(17) .
C38 Cl3 1.737(17) .
C38 H38F 0.9598 .
C38 H38D 0.9600 .
Cl3 C38 1.737(17) 2
Cl3 C38 1.737(17) 3
Cl3 C38 1.737(17) 4
Cl4 Cl4 0.832(14) 4
Cl4 Cl4 0.832(14) 2
Cl4 C38 1.18(2) 3
Cl4 Cl4 1.176(19) 3
Cl4 C38 1.42(4) 2
Cl4 C38 1.53(4) 4
