#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/06/7050666.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_7050666
loop_
_publ_author_name
'Levason, William'
'Matthews, Melissa L.'
'Patel, Rina'
'Reid, Gillian'
'Webster, Michael'
_publ_section_title
;
 Unusual structural variations within a family of thioether macrocyclic
 complexes. Tin(iv) halide adducts of [12]-, [14]- and [16]-aneS4
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1784
_journal_paper_doi               10.1039/b307863a
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         'C10 H20 Br4 S4 Sn, 0.67(C H2 Cl2)'
_chemical_formula_sum            'C10.67 H21.33 Br4 Cl1.33 S4 Sn'
_chemical_formula_weight         763.45
_chemical_name_common
;1,4,8,11-tetrathiacyclotetradecane-tetrabromotin(IV)
dichloromethane solvate
;
_chemical_name_systematic
;
1,4,8,11-tetrathiacyclotetradecane-tetrabromotin(IV) dichloromethane solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 + hand edit'
_cell_angle_alpha                104.8650(10)
_cell_angle_beta                 103.4750(10)
_cell_angle_gamma                92.8590(10)
_cell_formula_units_Z            3
_cell_length_a                   11.2865(3)
_cell_length_b                   11.5634(3)
_cell_length_c                   13.3067(4)
_cell_measurement_reflns_used    8678
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1621.19(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15354
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    9.119
_exptl_absorpt_correction_T_max  0.62454
_exptl_absorpt_correction_T_min  0.53716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SORTAV, R H Blessing, J. Appl. Cryst., 1997, 30, 421-426.'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.099
_refine_diff_density_min         -2.172
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         7125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0263P)²+10.6581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                5762
_reflns_number_total             7125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307863a.txt
_cod_data_source_block           SnBr4([14]aneS4).2/3CH2Cl2
_cod_database_code               7050666
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.0000 0.5000 0.5000 0.01046(13) Uani 1 2 d S . .
Sn2 Sn -0.5000 0.0000 0.5000 0.01212(14) Uani 1 2 d S . .
Sn3 Sn 0.0000 0.5000 0.0000 0.01340(14) Uani 1 2 d S . .
Br1 Br 0.18701(6) 0.42645(6) 0.43482(5) 0.01456(14) Uani 1 1 d . . .
Br2 Br -0.13892(6) 0.41750(6) 0.30886(5) 0.01467(14) Uani 1 1 d . . .
Br3 Br -0.50169(6) -0.07043(6) 0.30074(5) 0.01731(15) Uani 1 1 d . . .
Br4 Br -0.72458(6) 0.04705(6) 0.44997(6) 0.01718(15) Uani 1 1 d . . .
Br5 Br 0.10321(6) 0.60132(6) 0.19981(5) 0.01937(16) Uani 1 1 d . . .
Br6 Br -0.21183(6) 0.53195(6) 0.03411(6) 0.02117(16) Uani 1 1 d . . .
Cl1 Cl 0.5620(2) 0.14196(19) 0.10888(17) 0.0365(5) Uani 1 1 d . . .
Cl2 Cl 0.5140(2) 0.3202(2) -0.0113(2) 0.0432(6) Uani 1 1 d . . .
S1 S 0.05241(15) 0.71208(14) 0.46789(13) 0.0132(3) Uiso 1 1 d . . .
S2 S 0.16801(16) 0.99675(15) 0.77838(14) 0.0172(3) Uiso 1 1 d . . .
S3 S -0.40900(15) 0.20742(15) 0.49080(13) 0.0155(3) Uiso 1 1 d . . .
S4 S -0.57626(16) 0.40351(16) 0.26528(15) 0.0199(4) Uiso 1 1 d . . .
S5 S 0.00091(16) 0.27742(15) 0.01607(14) 0.0174(4) Uiso 1 1 d . . .
S6 S 0.17944(18) 0.07056(18) 0.07827(16) 0.0269(4) Uiso 1 1 d . . .
C1 C 0.0450(6) 0.8229(6) 0.5922(5) 0.0145(14) Uani 1 1 d . . .
H1A H -0.0105 0.8825 0.5745 0.029(4) Uiso 1 1 calc R . .
H1B H 0.0113 0.7816 0.6379 0.029(4) Uiso 1 1 calc R . .
C2 C 0.1720(6) 0.8874(6) 0.6537(5) 0.0168(14) Uani 1 1 d . . .
H2A H 0.2051 0.9292 0.6080 0.029(4) Uiso 1 1 calc R . .
H2B H 0.2275 0.8274 0.6702 0.029(4) Uiso 1 1 calc R . .
C3 C 0.1749(7) 1.1365(6) 0.7415(6) 0.0191(15) Uani 1 1 d . . .
H3A H 0.1832 1.2043 0.8066 0.029(4) Uiso 1 1 calc R . .
H3B H 0.2494 1.1443 0.7155 0.029(4) Uiso 1 1 calc R . .
C4 C -0.0637(6) 0.8525(6) 0.3449(6) 0.0171(14) Uani 1 1 d . . .
H4A H -0.0523 0.9213 0.4098 0.029(4) Uiso 1 1 calc R . .
H4B H 0.0110 0.8545 0.3181 0.029(4) Uiso 1 1 calc R . .
C5 C -0.0830(6) 0.7340(6) 0.3734(6) 0.0172(14) Uani 1 1 d . . .
H5A H -0.1015 0.6661 0.3072 0.029(4) Uiso 1 1 calc R . .
H5B H -0.1541 0.7351 0.4054 0.029(4) Uiso 1 1 calc R . .
C6 C -0.5183(6) 0.2508(6) 0.3878(6) 0.0177(14) Uani 1 1 d . . .
H6A H -0.5386 0.1847 0.3201 0.029(4) Uiso 1 1 calc R . .
H6B H -0.5949 0.2662 0.4106 0.029(4) Uiso 1 1 calc R . .
C7 C -0.4637(7) 0.3634(6) 0.3693(6) 0.0206(15) Uani 1 1 d . . .
H7A H -0.3873 0.3483 0.3461 0.029(4) Uiso 1 1 calc R . .
H7B H -0.4438 0.4299 0.4366 0.029(4) Uiso 1 1 calc R . .
C8 C -0.4942(6) 0.5401(6) 0.2588(5) 0.0135(13) Uani 1 1 d . . .
H8A H -0.4135 0.5220 0.2454 0.029(4) Uiso 1 1 calc R . .
H8B H -0.5412 0.5664 0.1975 0.029(4) Uiso 1 1 calc R . .
C9 C -0.5258(6) 0.3557(6) 0.6363(6) 0.0183(15) Uani 1 1 d . . .
H9A H -0.5731 0.2848 0.6429 0.029(4) Uiso 1 1 calc R . .
H9B H -0.5743 0.3811 0.5751 0.029(4) Uiso 1 1 calc R . .
C10 C -0.4042(6) 0.3206(6) 0.6140(6) 0.0178(14) Uani 1 1 d . . .
H10A H -0.3591 0.2921 0.6746 0.029(4) Uiso 1 1 calc R . .
H10B H -0.3555 0.3944 0.6145 0.029(4) Uiso 1 1 calc R . .
C11 C 0.1022(6) 0.2937(6) 0.1481(6) 0.0190(15) Uani 1 1 d . . .
H11A H 0.1833 0.3337 0.1517 0.029(4) Uiso 1 1 calc R . .
H11B H 0.0683 0.3464 0.2031 0.029(4) Uiso 1 1 calc R . .
C12 C 0.1193(7) 0.1755(6) 0.1743(5) 0.0187(15) Uani 1 1 d . . .
H12A H 0.0393 0.1386 0.1767 0.029(4) Uiso 1 1 calc R . .
H12B H 0.1759 0.1908 0.2466 0.029(4) Uiso 1 1 calc R . .
C13 C 0.1846(7) -0.0511(6) 0.1427(6) 0.0223(16) Uani 1 1 d . . .
H13A H 0.2391 -0.0225 0.2164 0.029(4) Uiso 1 1 calc R . .
H13B H 0.1014 -0.0745 0.1484 0.029(4) Uiso 1 1 calc R . .
C14 C -0.2317(6) 0.1604(6) -0.0791(6) 0.0220(16) Uani 1 1 d . . .
H14A H -0.2446 0.2194 -0.1218 0.029(4) Uiso 1 1 calc R . .
H14B H -0.3125 0.1346 -0.0697 0.029(4) Uiso 1 1 calc R . .
C15 C -0.1481(6) 0.2229(7) 0.0304(6) 0.0208(15) Uani 1 1 d . . .
H15A H -0.1364 0.1659 0.0752 0.029(4) Uiso 1 1 calc R . .
H15B H -0.1861 0.2915 0.0668 0.029(4) Uiso 1 1 calc R . .
C16 C 0.4525(7) 0.1934(7) 0.0187(6) 0.0283(18) Uani 1 1 d . . .
H16A H 0.3826 0.2148 0.0502 0.029(4) Uiso 1 1 calc R . .
H16B H 0.4212 0.1279 -0.0487 0.029(4) Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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
_geom_angle_publ_flag
Br1 Sn1 Br1 180.0 . 2_566 ?
Br1 Sn1 Br2 89.21(2) . 2_566 ?
Br1 Sn1 Br2 90.79(2) 2_566 2_566 ?
Br1 Sn1 Br2 90.79(2) . . ?
Br1 Sn1 Br2 89.21(2) 2_566 . ?
Br2 Sn1 Br2 180.0 2_566 . ?
Br1 Sn1 S1 89.31(4) . . ?
Br1 Sn1 S1 90.69(4) 2_566 . ?
Br2 Sn1 S1 87.73(4) 2_566 . ?
Br2 Sn1 S1 92.27(4) . . ?
Br1 Sn1 S1 90.69(4) . 2_566 ?
Br1 Sn1 S1 89.31(4) 2_566 2_566 ?
Br2 Sn1 S1 92.27(4) 2_566 2_566 ?
Br2 Sn1 S1 87.73(4) . 2_566 ?
S1 Sn1 S1 180.0 . 2_566 ?
Br3 Sn2 Br3 180.0 2_456 . ?
Br3 Sn2 Br4 89.40(2) 2_456 . ?
Br3 Sn2 Br4 90.60(2) . . ?
Br3 Sn2 Br4 90.60(2) 2_456 2_456 ?
Br3 Sn2 Br4 89.40(2) . 2_456 ?
Br4 Sn2 Br4 180.0 . 2_456 ?
Br3 Sn2 S3 95.47(4) 2_456 . ?
Br3 Sn2 S3 84.53(4) . . ?
Br4 Sn2 S3 93.64(4) . . ?
Br4 Sn2 S3 86.36(4) 2_456 . ?
Br3 Sn2 S3 84.53(4) 2_456 2_456 ?
Br3 Sn2 S3 95.47(4) . 2_456 ?
Br4 Sn2 S3 86.36(4) . 2_456 ?
Br4 Sn2 S3 93.64(4) 2_456 2_456 ?
S3 Sn2 S3 180.0 . 2_456 ?
Br6 Sn3 Br6 180.0 2_565 . ?
Br6 Sn3 Br5 89.50(2) 2_565 . ?
Br6 Sn3 Br5 90.50(2) . . ?
Br6 Sn3 Br5 90.50(2) 2_565 2_565 ?
Br6 Sn3 Br5 89.50(2) . 2_565 ?
Br5 Sn3 Br5 180.00(3) . 2_565 ?
Br6 Sn3 S5 96.70(4) 2_565 2_565 ?
Br6 Sn3 S5 83.30(4) . 2_565 ?
Br5 Sn3 S5 84.42(4) . 2_565 ?
Br5 Sn3 S5 95.58(4) 2_565 2_565 ?
Br6 Sn3 S5 83.30(4) 2_565 . ?
Br6 Sn3 S5 96.70(4) . . ?
Br5 Sn3 S5 95.58(4) . . ?
Br5 Sn3 S5 84.42(4) 2_565 . ?
S5 Sn3 S5 180.0 2_565 . ?
C5 S1 C1 101.4(3) . . ?
C5 S1 Sn1 105.3(2) . . ?
C1 S1 Sn1 104.5(2) . . ?
C3 S2 C2 101.5(3) . . ?
C10 S3 C6 104.9(3) . . ?
C10 S3 Sn2 109.4(2) . . ?
C6 S3 Sn2 107.0(2) . . ?
C7 S4 C8 100.4(3) . . ?
C11 S5 C15 102.8(3) . . ?
C11 S5 Sn3 103.8(2) . . ?
C15 S5 Sn3 110.3(2) . . ?
C12 S6 C13 96.8(3) . . ?
C2 C1 S1 110.5(4) . . ?
C2 C1 H1A 109.6 . . ?
S1 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
S1 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C1 C2 S2 111.6(5) . . ?
C1 C2 H2A 109.3 . . ?
S2 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
S2 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 S2 114.4(5) 2_576 . ?
C4 C3 H3A 108.7 2_576 . ?
S2 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 2_576 . ?
S2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 C5 109.6(5) 2_576 . ?
C3 C4 H4A 109.7 2_576 . ?
C5 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 2_576 . ?
C5 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C4 C5 S1 110.9(5) . . ?
C4 C5 H5A 109.5 . . ?
S1 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
S1 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C7 C6 S3 109.4(5) . . ?
C7 C6 H6A 109.8 . . ?
S3 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
S3 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C6 C7 S4 107.9(5) . . ?
C6 C7 H7A 110.1 . . ?
S4 C7 H7A 110.1 . . ?
C6 C7 H7B 110.1 . . ?
S4 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
C9 C8 S4 112.5(5) 2_466 . ?
C9 C8 H8A 109.1 2_466 . ?
S4 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 2_466 . ?
S4 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C8 111.4(5) . 2_466 ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 2_466 . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 2_466 . ?
H9A C9 H9B 108.0 . . ?
C9 C10 S3 117.8(5) . . ?
C9 C10 H10A 107.8 . . ?
S3 C10 H10A 107.8 . . ?
C9 C10 H10B 107.8 . . ?
S3 C10 H10B 107.8 . . ?
H10A C10 H10B 107.2 . . ?
C12 C11 S5 113.2(5) . . ?
C12 C11 H11A 108.9 . . ?
S5 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
S5 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 S6 113.1(5) . . ?
C11 C12 H12A 109.0 . . ?
S6 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
S6 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 S6 111.2(5) 2 . ?
C14 C13 H13A 109.4 2 . ?
S6 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 2 . ?
S6 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 114.9(6) . 2 ?
C15 C14 H14A 108.6 . . ?
C13 C14 H14A 108.6 2 . ?
C15 C14 H14B 108.6 . . ?
C13 C14 H14B 108.6 2 . ?
H14A C14 H14B 107.5 . . ?
C14 C15 S5 109.9(5) . . ?
C14 C15 H15A 109.7 . . ?
S5 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
S5 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
Cl1 C16 Cl2 111.9(4) . . ?
Cl1 C16 H16A 109.2 . . ?
Cl2 C16 H16A 109.2 . . ?
Cl1 C16 H16B 109.2 . . ?
Cl2 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
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
Sn1 Br1 2.5660(6) . ?
Sn1 Br1 2.5660(6) 2_566 ?
Sn1 Br2 2.5661(6) 2_566 ?
Sn1 Br2 2.5661(6) . ?
Sn1 S1 2.6565(16) . ?
Sn1 S1 2.6565(16) 2_566 ?
Sn2 Br3 2.5614(7) 2_456 ?
Sn2 Br3 2.5614(7) . ?
Sn2 Br4 2.5887(6) . ?
Sn2 Br4 2.5887(6) 2_456 ?
Sn2 S3 2.6050(17) . ?
Sn2 S3 2.6050(17) 2_456 ?
Sn3 Br6 2.5625(7) 2_565 ?
Sn3 Br6 2.5625(7) . ?
Sn3 Br5 2.5731(7) . ?
Sn3 Br5 2.5731(7) 2_565 ?
Sn3 S5 2.6371(17) 2_565 ?
Sn3 S5 2.6371(17) . ?
Cl1 C16 1.752(8) . ?
Cl2 C16 1.766(8) . ?
S1 C5 1.813(7) . ?
S1 C1 1.837(6) . ?
S2 C3 1.808(7) . ?
S2 C2 1.822(7) . ?
S3 C10 1.804(7) . ?
S3 C6 1.811(7) . ?
S4 C7 1.820(7) . ?
S4 C8 1.822(6) . ?
S5 C11 1.817(7) . ?
S5 C15 1.836(7) . ?
S6 C12 1.805(7) . ?
S6 C13 1.822(7) . ?
C1 C2 1.521(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.527(9) 2_576 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C3 1.527(9) 2_576 ?
C4 C5 1.532(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.514(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.554(9) 2_466 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.523(9) . ?
C9 C8 1.554(9) 2_466 ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.505(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.525(10) 2 ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.512(10) . ?
C14 C13 1.525(10) 2 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
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
Br1 Sn1 S1 C5 121.8(2) . . . . ?
Br1 Sn1 S1 C5 -58.2(2) 2_566 . . . ?
Br2 Sn1 S1 C5 -148.9(2) 2_566 . . . ?
Br2 Sn1 S1 C5 31.1(2) . . . . ?
Br1 Sn1 S1 C1 -131.8(2) . . . . ?
Br1 Sn1 S1 C1 48.2(2) 2_566 . . . ?
Br2 Sn1 S1 C1 -42.5(2) 2_566 . . . ?
Br2 Sn1 S1 C1 137.5(2) . . . . ?
Br3 Sn2 S3 C10 -9.1(2) 2_456 . . . ?
Br3 Sn2 S3 C10 170.9(2) . . . . ?
Br4 Sn2 S3 C10 80.6(2) . . . . ?
Br4 Sn2 S3 C10 -99.4(2) 2_456 . . . ?
Br3 Sn2 S3 C6 -122.3(2) 2_456 . . . ?
Br3 Sn2 S3 C6 57.7(2) . . . . ?
Br4 Sn2 S3 C6 -32.5(2) . . . . ?
Br4 Sn2 S3 C6 147.5(2) 2_456 . . . ?
Br6 Sn3 S5 C11 76.3(2) 2_565 . . . ?
Br6 Sn3 S5 C11 -103.7(2) . . . . ?
Br5 Sn3 S5 C11 -12.6(2) . . . . ?
Br5 Sn3 S5 C11 167.4(2) 2_565 . . . ?
Br6 Sn3 S5 C15 -174.2(2) 2_565 . . . ?
Br6 Sn3 S5 C15 5.8(2) . . . . ?
Br5 Sn3 S5 C15 96.9(2) . . . . ?
Br5 Sn3 S5 C15 -83.1(2) 2_565 . . . ?
C5 S1 C1 C2 -138.6(5) . . . . ?
Sn1 S1 C1 C2 112.0(4) . . . . ?
S1 C1 C2 S2 -179.3(3) . . . . ?
C3 S2 C2 C1 -101.5(5) . . . . ?
C2 S2 C3 C4 65.0(6) . . . 2_576 ?
C3 C4 C5 S1 175.4(5) 2_576 . . . ?
C1 S1 C5 C4 73.1(5) . . . . ?
Sn1 S1 C5 C4 -178.3(4) . . . . ?
C10 S3 C6 C7 70.6(6) . . . . ?
Sn2 S3 C6 C7 -173.2(4) . . . . ?
S3 C6 C7 S4 179.9(4) . . . . ?
C8 S4 C7 C6 178.7(5) . . . . ?
C7 S4 C8 C9 -66.2(5) . . . 2_466 ?
C8 C9 C10 S3 -176.1(5) 2_466 . . . ?
C6 S3 C10 C9 46.2(6) . . . . ?
Sn2 S3 C10 C9 -68.2(6) . . . . ?
C15 S5 C11 C12 66.4(6) . . . . ?
Sn3 S5 C11 C12 -178.7(5) . . . . ?
S5 C11 C12 S6 58.0(6) . . . . ?
C13 S6 C12 C11 179.5(5) . . . . ?
C12 S6 C13 C14 179.2(5) . . . 2 ?
C13 C14 C15 S5 60.5(7) 2 . . . ?
C11 S5 C15 C14 -158.7(5) . . . . ?
Sn3 S5 C15 C14 91.2(5) . . . . ?
