#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:03:29 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/38/2213806.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2213806
loop_
_publ_author_name
'Zheng, Xiao-Feng'
'Yin, Ling'
'Liu, Xi-Cheng'
'Tian, Lai-Jin'
_publ_section_title
;
 μ-Sulfido-bis[tricyclohexyltin(IV)]
;
_journal_coeditor_code           HB2416
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1744
_journal_page_last               m1744
_journal_paper_doi               10.1107/S1600536807024117
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Sn2 (C6 H11)6 S]'
_chemical_formula_moiety         'C36 H66 S Sn2'
_chemical_formula_sum            'C36 H66 S Sn2'
_chemical_formula_weight         768.33
_chemical_name_systematic
;
μ-Sulfido-bis[tricyclohexyltin(IV)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.558(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3799(15)
_cell_length_b                   14.418(2)
_cell_length_c                   24.862(4)
_cell_measurement_reflns_used    7158
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.69
_cell_measurement_theta_min      2.17
_cell_volume                     3696.4(9)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            29484
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.429
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7651
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.051P)²+3.1168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                6079
_reflns_number_total             7651
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2416.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213806
_cod_database_fobs_code          2213806
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Sn Sn1 0.51770(3) 0.27799(2) 0.103632(12) 0.04466(11) Uani d . 1
Sn Sn2 0.61299(3) 0.45430(2) 0.227440(12) 0.04517(11) Uani d . 1
S S1 0.52413(15) 0.30496(10) 0.19930(5) 0.0642(4) Uani d . 1
C C1 0.4037(4) 0.3830(3) 0.05779(17) 0.0443(10) Uani d . 1
H H1 0.4538 0.4407 0.0611 0.053 Uiso calc R 1
C C2 0.3788(5) 0.3599(4) -0.00249(19) 0.0611(13) Uani d . 1
H H2A 0.4614 0.3544 -0.0170 0.073 Uiso calc R 1
H H2B 0.3355 0.3003 -0.0068 0.073 Uiso calc R 1
C C3 0.2973(5) 0.4317(4) -0.0349(2) 0.0682(15) Uani d . 1
H H3A 0.3462 0.4889 -0.0356 0.082 Uiso calc R 1
H H3B 0.2776 0.4101 -0.0718 0.082 Uiso calc R 1
C C4 0.1734(5) 0.4503(4) -0.0114(2) 0.0693(16) Uani d . 1
H H4A 0.1185 0.3958 -0.0158 0.083 Uiso calc R 1
H H4B 0.1279 0.5010 -0.0310 0.083 Uiso calc R 1
C C5 0.1975(6) 0.4749(5) 0.0477(2) 0.0749(17) Uani d . 1
H H5A 0.1149 0.4824 0.0620 0.090 Uiso calc R 1
H H5B 0.2430 0.5337 0.0517 0.090 Uiso calc R 1
C C6 0.2769(5) 0.4013(4) 0.0805(2) 0.0634(14) Uani d . 1
H H6A 0.2946 0.4216 0.1178 0.076 Uiso calc R 1
H H6B 0.2273 0.3442 0.0801 0.076 Uiso calc R 1
C C7 0.7155(5) 0.2691(3) 0.08308(19) 0.0510(11) Uani d . 1
H H7 0.7607 0.3250 0.0974 0.061 Uiso calc R 1
C C8 0.7873(5) 0.1873(4) 0.1099(2) 0.0638(14) Uani d . 1
H H8A 0.7431 0.1305 0.0976 0.077 Uiso calc R 1
H H8B 0.7862 0.1915 0.1487 0.077 Uiso calc R 1
C C9 0.9271(6) 0.1830(5) 0.0972(2) 0.0804(18) Uani d . 1
H H9A 0.9741 0.2360 0.1135 0.096 Uiso calc R 1
H H9B 0.9677 0.1273 0.1131 0.096 Uiso calc R 1
C C10 0.9365(6) 0.1829(5) 0.0376(3) 0.0836(19) Uani d . 1
H H10A 0.9009 0.1253 0.0221 0.100 Uiso calc R 1
H H10B 1.0270 0.1859 0.0314 0.100 Uiso calc R 1
C C11 0.8644(6) 0.2637(5) 0.0095(2) 0.0784(17) Uani d . 1
H H11A 0.8657 0.2580 -0.0293 0.094 Uiso calc R 1
H H11B 0.9079 0.3211 0.0211 0.094 Uiso calc R 1
C C12 0.7244(5) 0.2675(4) 0.0222(2) 0.0643(14) Uani d . 1
H H12A 0.6780 0.2139 0.0064 0.077 Uiso calc R 1
H H12B 0.6830 0.3226 0.0059 0.077 Uiso calc R 1
C C13 0.4104(8) 0.1509(4) 0.0966(2) 0.096(2) Uani d D 1
H H13 0.3213 0.1743 0.0938 0.115 Uiso calc R 1
C C14 0.4086(8) 0.1009(5) 0.0450(2) 0.105(2) Uani d DU 1
H H14A 0.4964 0.0818 0.0407 0.125 Uiso calc R 1
H H14B 0.3805 0.1434 0.0158 0.125 Uiso calc R 1
C C15 0.3211(10) 0.0156(5) 0.0396(3) 0.130(3) Uani d DU 1
H H15A 0.2323 0.0360 0.0304 0.156 Uiso calc R 1
H H15B 0.3444 -0.0217 0.0097 0.156 Uiso calc R 1
C C16 0.3271(11) -0.0426(5) 0.0876(3) 0.136(3) Uani d DU 1
H H16A 0.4076 -0.0774 0.0910 0.164 Uiso calc R 1
H H16B 0.2562 -0.0868 0.0831 0.164 Uiso calc R 1
C C17 0.3193(10) 0.0111(6) 0.1379(3) 0.134(3) Uani d DU 1
H H17A 0.3380 -0.0298 0.1688 0.161 Uiso calc R 1
H H17B 0.2315 0.0340 0.1382 0.161 Uiso calc R 1
C C18 0.4133(10) 0.0930(5) 0.1438(3) 0.137(3) Uani d DU 1
H H18A 0.3935 0.1308 0.1740 0.164 Uiso calc R 1
H H18B 0.5006 0.0692 0.1525 0.164 Uiso calc R 1
C C19 0.7906(4) 0.4806(3) 0.19223(18) 0.0473(11) Uani d . 1
H H19 0.7673 0.4849 0.1530 0.057 Uiso calc R 1
C C20 0.8900(5) 0.4042(4) 0.2019(2) 0.0576(12) Uani d . 1
H H20A 0.8517 0.3460 0.1885 0.069 Uiso calc R 1
H H20B 0.9152 0.3976 0.2404 0.069 Uiso calc R 1
C C21 1.0096(5) 0.4240(4) 0.1738(2) 0.0664(15) Uani d . 1
H H21A 1.0730 0.3750 0.1820 0.080 Uiso calc R 1
H H21B 0.9861 0.4252 0.1349 0.080 Uiso calc R 1
C C22 1.0683(5) 0.5165(4) 0.1925(3) 0.0745(17) Uani d . 1
H H22A 1.0994 0.5128 0.2307 0.089 Uiso calc R 1
H H22B 1.1420 0.5296 0.1730 0.089 Uiso calc R 1
C C23 0.9721(6) 0.5938(4) 0.1834(3) 0.0817(18) Uani d . 1
H H23A 0.9485 0.6023 0.1448 0.098 Uiso calc R 1
H H23B 1.0113 0.6509 0.1979 0.098 Uiso calc R 1
C C24 0.8494(6) 0.5734(4) 0.2106(3) 0.0722(16) Uani d . 1
H H24A 0.8711 0.5727 0.2496 0.087 Uiso calc R 1
H H24B 0.7863 0.6222 0.2017 0.087 Uiso calc R 1
C C25 0.4696(5) 0.5609(4) 0.2068(2) 0.0589(13) Uani d . 1
H H25 0.3863 0.5285 0.2009 0.071 Uiso calc R 1
C C26 0.4829(6) 0.6117(4) 0.1544(2) 0.0660(14) Uani d . 1
H H26A 0.4797 0.5670 0.1251 0.079 Uiso calc R 1
H H26B 0.5668 0.6420 0.1571 0.079 Uiso calc R 1
C C27 0.3775(8) 0.6836(5) 0.1409(3) 0.095(2) Uani d . 1
H H27A 0.3962 0.7187 0.1094 0.114 Uiso calc R 1
H H27B 0.2951 0.6524 0.1319 0.114 Uiso calc R 1
C C28 0.3671(8) 0.7479(5) 0.1862(3) 0.105(3) Uani d . 1
H H28A 0.2934 0.7886 0.1770 0.126 Uiso calc R 1
H H28B 0.4444 0.7861 0.1914 0.126 Uiso calc R 1
C C29 0.3510(7) 0.6991(5) 0.2379(3) 0.094(2) Uani d . 1
H H29A 0.2672 0.6687 0.2347 0.113 Uiso calc R 1
H H29B 0.3533 0.7442 0.2669 0.113 Uiso calc R 1
C C30 0.4570(7) 0.6274(5) 0.2519(3) 0.090(2) Uani d . 1
H H30A 0.5391 0.6590 0.2609 0.108 Uiso calc R 1
H H30B 0.4382 0.5930 0.2836 0.108 Uiso calc R 1
C C31 0.6426(5) 0.4330(4) 0.31450(18) 0.0532(12) Uani d . 1
H H31 0.6595 0.4939 0.3314 0.064 Uiso calc R 1
C C32 0.7556(6) 0.3722(5) 0.3327(2) 0.0826(19) Uani d . 1
H H32A 0.8340 0.4006 0.3225 0.099 Uiso calc R 1
H H32B 0.7444 0.3130 0.3143 0.099 Uiso calc R 1
C C33 0.7715(7) 0.3559(6) 0.3937(2) 0.104(3) Uani d . 1
H H33A 0.8413 0.3120 0.4030 0.124 Uiso calc R 1
H H33B 0.7951 0.4138 0.4122 0.124 Uiso calc R 1
C C34 0.6512(7) 0.3198(5) 0.4124(2) 0.0847(19) Uani d . 1
H H34A 0.6341 0.2581 0.3978 0.102 Uiso calc R 1
H H34B 0.6627 0.3150 0.4516 0.102 Uiso calc R 1
C C35 0.5390(7) 0.3800(6) 0.3956(2) 0.097(2) Uani d . 1
H H35A 0.5514 0.4395 0.4137 0.116 Uiso calc R 1
H H35B 0.4612 0.3520 0.4067 0.116 Uiso calc R 1
C C36 0.5210(6) 0.3950(5) 0.3345(2) 0.0794(18) Uani d . 1
H H36A 0.4985 0.3365 0.3165 0.095 Uiso calc R 1
H H36B 0.4500 0.4379 0.3252 0.095 Uiso calc R 1
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'
O O 0.0106 0.0060 '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'
Sn Sn -0.6537 1.4246 '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_publ_flag
C13 Sn1 C1 107.9(2) n
C13 Sn1 C7 115.2(3) n
C1 Sn1 C7 113.06(17) n
C13 Sn1 S1 100.05(16) n
C1 Sn1 S1 111.08(12) n
C7 Sn1 S1 108.76(13) n
C25 Sn2 C19 112.03(19) n
C25 Sn2 C31 110.60(19) n
C19 Sn2 C31 113.45(18) n
C25 Sn2 S1 109.63(16) n
C19 Sn2 S1 110.75(13) n
C31 Sn2 S1 99.71(14) n
Sn1 S1 Sn2 113.43(5) n
C6 C1 C2 110.3(4) ?
C6 C1 Sn1 111.8(3) ?
C2 C1 Sn1 112.7(3) ?
C6 C1 H1 107.2 ?
C2 C1 H1 107.2 ?
Sn1 C1 H1 107.2 ?
C3 C2 C1 113.3(4) ?
C3 C2 H2A 108.9 ?
C1 C2 H2A 108.9 ?
C3 C2 H2B 108.9 ?
C1 C2 H2B 108.9 ?
H2A C2 H2B 107.7 ?
C4 C3 C2 111.7(4) ?
C4 C3 H3A 109.3 ?
C2 C3 H3A 109.3 ?
C4 C3 H3B 109.3 ?
C2 C3 H3B 109.3 ?
H3A C3 H3B 107.9 ?
C3 C4 C5 111.7(4) ?
C3 C4 H4A 109.3 ?
C5 C4 H4A 109.3 ?
C3 C4 H4B 109.3 ?
C5 C4 H4B 109.3 ?
H4A C4 H4B 107.9 ?
C4 C5 C6 112.2(5) ?
C4 C5 H5A 109.2 ?
C6 C5 H5A 109.2 ?
C4 C5 H5B 109.2 ?
C6 C5 H5B 109.2 ?
H5A C5 H5B 107.9 ?
C1 C6 C5 111.3(4) ?
C1 C6 H6A 109.4 ?
C5 C6 H6A 109.4 ?
C1 C6 H6B 109.4 ?
C5 C6 H6B 109.4 ?
H6A C6 H6B 108.0 ?
C8 C7 C12 110.1(4) ?
C8 C7 Sn1 112.0(3) ?
C12 C7 Sn1 113.5(3) ?
C8 C7 H7 107.0 ?
C12 C7 H7 107.0 ?
Sn1 C7 H7 107.0 ?
C7 C8 C9 112.0(5) ?
C7 C8 H8A 109.2 ?
C9 C8 H8A 109.2 ?
C7 C8 H8B 109.2 ?
C9 C8 H8B 109.2 ?
H8A C8 H8B 107.9 ?
C10 C9 C8 112.1(5) ?
C10 C9 H9A 109.2 ?
C8 C9 H9A 109.2 ?
C10 C9 H9B 109.2 ?
C8 C9 H9B 109.2 ?
H9A C9 H9B 107.9 ?
C9 C10 C11 111.8(5) ?
C9 C10 H10A 109.3 ?
C11 C10 H10A 109.3 ?
C9 C10 H10B 109.3 ?
C11 C10 H10B 109.3 ?
H10A C10 H10B 107.9 ?
C10 C11 C12 111.5(5) ?
C10 C11 H11A 109.3 ?
C12 C11 H11A 109.3 ?
C10 C11 H11B 109.3 ?
C12 C11 H11B 109.3 ?
H11A C11 H11B 108.0 ?
C11 C12 C7 111.9(5) ?
C11 C12 H12A 109.2 ?
C7 C12 H12A 109.2 ?
C11 C12 H12B 109.2 ?
C7 C12 H12B 109.2 ?
H12A C12 H12B 107.9 ?
C18 C13 C14 115.1(6) ?
C18 C13 Sn1 118.0(4) ?
C14 C13 Sn1 116.5(4) ?
C18 C13 H13 100.9 ?
C14 C13 H13 100.9 ?
Sn1 C13 H13 100.9 ?
C13 C14 C15 114.9(6) ?
C13 C14 H14A 108.5 ?
C15 C14 H14A 108.5 ?
C13 C14 H14B 108.5 ?
C15 C14 H14B 108.5 ?
H14A C14 H14B 107.5 ?
C16 C15 C14 115.1(6) ?
C16 C15 H15A 108.5 ?
C14 C15 H15A 108.5 ?
C16 C15 H15B 108.5 ?
C14 C15 H15B 108.5 ?
H15A C15 H15B 107.5 ?
C15 C16 C17 112.9(7) ?
C15 C16 H16A 109.0 ?
C17 C16 H16A 109.0 ?
C15 C16 H16B 109.0 ?
C17 C16 H16B 109.0 ?
H16A C16 H16B 107.8 ?
C16 C17 C18 112.8(6) ?
C16 C17 H17A 109.0 ?
C18 C17 H17A 109.0 ?
C16 C17 H17B 109.0 ?
C18 C17 H17B 109.0 ?
H17A C17 H17B 107.8 ?
C13 C18 C17 114.7(6) ?
C13 C18 H18A 108.6 ?
C17 C18 H18A 108.6 ?
C13 C18 H18B 108.6 ?
C17 C18 H18B 108.6 ?
H18A C18 H18B 107.6 ?
C20 C19 C24 110.6(4) ?
C20 C19 Sn2 114.0(3) ?
C24 C19 Sn2 111.4(3) ?
C20 C19 H19 106.8 ?
C24 C19 H19 106.8 ?
Sn2 C19 H19 106.8 ?
C19 C20 C21 111.7(4) ?
C19 C20 H20A 109.3 ?
C21 C20 H20A 109.3 ?
C19 C20 H20B 109.3 ?
C21 C20 H20B 109.3 ?
H20A C20 H20B 107.9 ?
C22 C21 C20 110.2(5) ?
C22 C21 H21A 109.6 ?
C20 C21 H21A 109.6 ?
C22 C21 H21B 109.6 ?
C20 C21 H21B 109.6 ?
H21A C21 H21B 108.1 ?
C23 C22 C21 111.8(5) ?
C23 C22 H22A 109.3 ?
C21 C22 H22A 109.3 ?
C23 C22 H22B 109.3 ?
C21 C22 H22B 109.3 ?
H22A C22 H22B 107.9 ?
C22 C23 C24 111.3(5) ?
C22 C23 H23A 109.4 ?
C24 C23 H23A 109.4 ?
C22 C23 H23B 109.4 ?
C24 C23 H23B 109.4 ?
H23A C23 H23B 108.0 ?
C19 C24 C23 111.1(5) ?
C19 C24 H24A 109.4 ?
C23 C24 H24A 109.4 ?
C19 C24 H24B 109.4 ?
C23 C24 H24B 109.4 ?
H24A C24 H24B 108.0 ?
C30 C25 C26 111.2(5) ?
C30 C25 Sn2 113.3(4) ?
C26 C25 Sn2 114.8(4) ?
C30 C25 H25 105.5 ?
C26 C25 H25 105.5 ?
Sn2 C25 H25 105.5 ?
C25 C26 C27 112.7(5) ?
C25 C26 H26A 109.1 ?
C27 C26 H26A 109.1 ?
C25 C26 H26B 109.1 ?
C27 C26 H26B 109.1 ?
H26A C26 H26B 107.8 ?
C28 C27 C26 112.1(5) ?
C28 C27 H27A 109.2 ?
C26 C27 H27A 109.2 ?
C28 C27 H27B 109.2 ?
C26 C27 H27B 109.2 ?
H27A C27 H27B 107.9 ?
C27 C28 C29 112.8(6) ?
C27 C28 H28A 109.0 ?
C29 C28 H28A 109.0 ?
C27 C28 H28B 109.0 ?
C29 C28 H28B 109.0 ?
H28A C28 H28B 107.8 ?
C28 C29 C30 111.7(6) ?
C28 C29 H29A 109.3 ?
C30 C29 H29A 109.3 ?
C28 C29 H29B 109.3 ?
C30 C29 H29B 109.3 ?
H29A C29 H29B 107.9 ?
C25 C30 C29 112.8(5) ?
C25 C30 H30A 109.0 ?
C29 C30 H30A 109.0 ?
C25 C30 H30B 109.0 ?
C29 C30 H30B 109.0 ?
H30A C30 H30B 107.8 ?
C32 C31 C36 110.1(5) ?
C32 C31 Sn2 113.7(3) ?
C36 C31 Sn2 110.5(3) ?
C32 C31 H31 107.4 ?
C36 C31 H31 107.4 ?
Sn2 C31 H31 107.4 ?
C31 C32 C33 112.6(5) ?
C31 C32 H32A 109.1 ?
C33 C32 H32A 109.1 ?
C31 C32 H32B 109.1 ?
C33 C32 H32B 109.1 ?
H32A C32 H32B 107.8 ?
C34 C33 C32 111.6(6) ?
C34 C33 H33A 109.3 ?
C32 C33 H33A 109.3 ?
C34 C33 H33B 109.3 ?
C32 C33 H33B 109.3 ?
H33A C33 H33B 108.0 ?
C35 C34 C33 111.9(6) ?
C35 C34 H34A 109.2 ?
C33 C34 H34A 109.2 ?
C35 C34 H34B 109.2 ?
C33 C34 H34B 109.2 ?
H34A C34 H34B 107.9 ?
C34 C35 C36 111.6(6) ?
C34 C35 H35A 109.3 ?
C36 C35 H35A 109.3 ?
C34 C35 H35B 109.3 ?
C36 C35 H35B 109.3 ?
H35A C35 H35B 108.0 ?
C31 C36 C35 111.5(5) ?
C31 C36 H36A 109.3 ?
C35 C36 H36A 109.3 ?
C31 C36 H36B 109.3 ?
C35 C36 H36B 109.3 ?
H36A C36 H36B 108.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 C13 2.141(6) y
Sn1 C1 2.164(4) y
Sn1 C7 2.176(5) y
Sn1 S1 2.4034(13) y
Sn2 C25 2.160(5) y
Sn2 C19 2.163(5) y
Sn2 C31 2.173(4) y
Sn2 S1 2.4143(14) y
C1 C6 1.513(6) ?
C1 C2 1.528(6) ?
C1 H1 0.9800 ?
C2 C3 1.509(7) ?
C2 H2A 0.9700 ?
C2 H2B 0.9700 ?
C3 C4 1.496(7) ?
C3 H3A 0.9700 ?
C3 H3B 0.9700 ?
C4 C5 1.505(8) ?
C4 H4A 0.9700 ?
C4 H4B 0.9700 ?
C5 C6 1.522(7) ?
C5 H5A 0.9700 ?
C5 H5B 0.9700 ?
C6 H6A 0.9700 ?
C6 H6B 0.9700 ?
C7 C8 1.508(7) ?
C7 C12 1.527(7) ?
C7 H7 0.9800 ?
C8 C9 1.521(8) ?
C8 H8A 0.9700 ?
C8 H8B 0.9700 ?
C9 C10 1.496(8) ?
C9 H9A 0.9700 ?
C9 H9B 0.9700 ?
C10 C11 1.512(8) ?
C10 H10A 0.9700 ?
C10 H10B 0.9700 ?
C11 C12 1.523(8) ?
C11 H11A 0.9700 ?
C11 H11B 0.9700 ?
C12 H12A 0.9700 ?
C12 H12B 0.9700 ?
C13 C18 1.437(7) ?
C13 C14 1.469(7) ?
C13 H13 0.9800 ?
C14 C15 1.525(7) ?
C14 H14A 0.9700 ?
C14 H14B 0.9700 ?
C15 C16 1.454(7) ?
C15 H15A 0.9700 ?
C15 H15B 0.9700 ?
C16 C17 1.482(7) ?
C16 H16A 0.9700 ?
C16 H16B 0.9700 ?
C17 C18 1.528(7) ?
C17 H17A 0.9700 ?
C17 H17B 0.9700 ?
C18 H18A 0.9700 ?
C18 H18B 0.9700 ?
C19 C20 1.510(7) ?
C19 C24 1.519(7) ?
C19 H19 0.9800 ?
C20 C21 1.519(7) ?
C20 H20A 0.9700 ?
C20 H20B 0.9700 ?
C21 C22 1.517(8) ?
C21 H21A 0.9700 ?
C21 H21B 0.9700 ?
C22 C23 1.497(8) ?
C22 H22A 0.9700 ?
C22 H22B 0.9700 ?
C23 C24 1.538(8) ?
C23 H23A 0.9700 ?
C23 H23B 0.9700 ?
C24 H24A 0.9700 ?
C24 H24B 0.9700 ?
C25 C30 1.491(7) ?
C25 C26 1.516(7) ?
C25 H25 0.9800 ?
C26 C27 1.517(8) ?
C26 H26A 0.9700 ?
C26 H26B 0.9700 ?
C27 C28 1.472(10) ?
C27 H27A 0.9700 ?
C27 H27B 0.9700 ?
C28 C29 1.491(10) ?
C28 H28A 0.9700 ?
C28 H28B 0.9700 ?
C29 C30 1.521(9) ?
C29 H29A 0.9700 ?
C29 H29B 0.9700 ?
C30 H30A 0.9700 ?
C30 H30B 0.9700 ?
C31 C32 1.493(7) ?
C31 C36 1.511(7) ?
C31 H31 0.9800 ?
C32 C33 1.526(7) ?
C32 H32A 0.9700 ?
C32 H32B 0.9700 ?
C33 C34 1.476(9) ?
C33 H33A 0.9700 ?
C33 H33B 0.9700 ?
C34 C35 1.474(9) ?
C34 H34A 0.9700 ?
C34 H34B 0.9700 ?
C35 C36 1.526(8) ?
C35 H35A 0.9700 ?
C35 H35B 0.9700 ?
C36 H36A 0.9700 ?
C36 H36B 0.9700 ?
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
C13 Sn1 S1 Sn2 -172.4(2)
C1 Sn1 S1 Sn2 -58.56(14)
C7 Sn1 S1 Sn2 66.48(15)
C25 Sn2 S1 Sn1 77.05(16)
C19 Sn2 S1 Sn1 -47.07(15)
C31 Sn2 S1 Sn1 -166.84(15)
C13 Sn1 C1 C6 62.9(4)
C7 Sn1 C1 C6 -168.4(3)
S1 Sn1 C1 C6 -45.8(4)
C13 Sn1 C1 C2 -62.0(4)
C7 Sn1 C1 C2 66.7(4)
S1 Sn1 C1 C2 -170.7(3)
C6 C1 C2 C3 53.2(6)
Sn1 C1 C2 C3 178.9(4)
C1 C2 C3 C4 -53.2(7)
C2 C3 C4 C5 53.3(7)
C3 C4 C5 C6 -55.0(7)
C2 C1 C6 C5 -53.6(6)
Sn1 C1 C6 C5 -179.8(4)
C4 C5 C6 C1 55.6(7)
C13 Sn1 C7 C8 -47.5(4)
C1 Sn1 C7 C8 -172.3(3)
S1 Sn1 C7 C8 63.8(4)
C13 Sn1 C7 C12 77.9(4)
C1 Sn1 C7 C12 -46.9(4)
S1 Sn1 C7 C12 -170.8(3)
C12 C7 C8 C9 54.8(6)
Sn1 C7 C8 C9 -177.9(4)
C7 C8 C9 C10 -55.0(7)
C8 C9 C10 C11 53.7(8)
C9 C10 C11 C12 -53.6(8)
C10 C11 C12 C7 54.7(7)
C8 C7 C12 C11 -55.1(6)
Sn1 C7 C12 C11 178.5(4)
C1 Sn1 C13 C18 -140.8(7)
C7 Sn1 C13 C18 91.8(7)
S1 Sn1 C13 C18 -24.6(8)
C1 Sn1 C13 C14 76.0(7)
C7 Sn1 C13 C14 -51.4(7)
S1 Sn1 C13 C14 -167.8(6)
C18 C13 C14 C15 41.2(11)
Sn1 C13 C14 C15 -174.6(6)
C13 C14 C15 C16 -42.4(12)
C14 C15 C16 C17 46.7(13)
C15 C16 C17 C18 -49.4(13)
C14 C13 C18 C17 -44.8(12)
Sn1 C13 C18 C17 171.5(7)
C16 C17 C18 C13 49.0(13)
C25 Sn2 C19 C20 -175.5(3)
C31 Sn2 C19 C20 58.4(4)
S1 Sn2 C19 C20 -52.7(4)
C25 Sn2 C19 C24 58.6(4)
C31 Sn2 C19 C24 -67.5(4)
S1 Sn2 C19 C24 -178.6(3)
C24 C19 C20 C21 -56.7(6)
Sn2 C19 C20 C21 177.0(4)
C19 C20 C21 C22 56.8(6)
C20 C21 C22 C23 -56.2(7)
C21 C22 C23 C24 55.4(7)
C20 C19 C24 C23 54.9(6)
Sn2 C19 C24 C23 -177.3(4)
C22 C23 C24 C19 -54.7(7)
C19 Sn2 C25 C30 -103.2(5)
C31 Sn2 C25 C30 24.4(5)
S1 Sn2 C25 C30 133.4(4)
C19 Sn2 C25 C26 26.0(5)
C31 Sn2 C25 C26 153.7(4)
S1 Sn2 C25 C26 -97.3(4)
C30 C25 C26 C27 -51.5(7)
Sn2 C25 C26 C27 178.2(4)
C25 C26 C27 C28 52.4(8)
C26 C27 C28 C29 -53.3(10)
C27 C28 C29 C30 53.4(9)
C26 C25 C30 C29 51.9(8)
Sn2 C25 C30 C29 -177.0(5)
C28 C29 C30 C25 -53.0(9)
C25 Sn2 C31 C32 -170.2(4)
C19 Sn2 C31 C32 -43.4(5)
S1 Sn2 C31 C32 74.4(4)
C25 Sn2 C31 C36 65.4(4)
C19 Sn2 C31 C36 -167.8(4)
S1 Sn2 C31 C36 -50.0(4)
C36 C31 C32 C33 -53.5(8)
Sn2 C31 C32 C33 -178.1(5)
C31 C32 C33 C34 54.1(9)
C32 C33 C34 C35 -54.4(9)
C33 C34 C35 C36 55.4(9)
C32 C31 C36 C35 54.0(7)
Sn2 C31 C36 C35 -179.6(5)
C34 C35 C36 C31 -55.4(8)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 11384619
