#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/49/2224961.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_2224961
loop_
_publ_author_name
'Li, Cuiping'
'Zhang, Rufen'
_publ_section_title
;
 (μ-2,3-Dihydroxybutane-1,4-dithiolato)bis[triphenyltin(IV)]
;
_journal_coeditor_code           GK2249
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m112
_journal_paper_doi               10.1107/S1600536809055135
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Sn2 (C6 H5)6 (C4 H8 O2 S2)]'
_chemical_formula_moiety         'C40 H38 O2 S2 Sn2'
_chemical_formula_sum            'C40 H38 O2 S2 Sn2'
_chemical_formula_weight         852.20
_chemical_name_systematic
;
(μ-2,3-dihydroxybutane-1,4-dithiolato)bis[triphenyltin(IV)]}
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                104.6560(10)
_cell_angle_beta                 90.4700(10)
_cell_angle_gamma                95.5210(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4806(4)
_cell_length_b                   12.3774(5)
_cell_length_c                   14.9797(6)
_cell_measurement_reflns_used    6651
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.37
_cell_volume                     1870.19(13)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω 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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21325
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.479
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.7087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.511
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0231
_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)+(0.0235P)²+0.9814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0570
_reflns_number_gt                5739
_reflns_number_total             6551
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2249.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2224961
_cod_database_fobs_code          2224961
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn Sn1 0.268290(16) 0.706634(14) 0.364645(12) 0.04754(6) Uani d . 1 . .
Sn Sn2 0.148861(17) 1.096900(14) 0.869657(12) 0.05017(6) Uani d . 1 . .
S S1 0.32886(8) 0.88504(6) 0.33085(5) 0.06081(18) Uani d . 1 . .
S S2 0.26878(8) 1.17374(6) 0.75957(5) 0.0673(2) Uani d . 1 . .
O O1 0.14670(17) 0.89633(14) 0.49766(13) 0.0532(4) Uani d . 1 . .
H H1 0.0717 0.8868 0.4790 0.080 Uiso calc R 1 . .
O O2 0.08474(18) 1.11808(17) 0.59391(15) 0.0680(6) Uani d . 1 . .
H H2 0.0845 1.1662 0.6429 0.102 Uiso calc R 1 . .
C C1 0.3363(3) 0.9801(2) 0.44574(18) 0.0538(6) Uani d . 1 . .
H H1A 0.3855 0.9494 0.4869 0.065 Uiso calc R 1 . .
H H1B 0.3811 1.0515 0.4433 0.065 Uiso calc R 1 . .
C C2 0.2049(2) 0.9995(2) 0.48472(17) 0.0468(6) Uani d . 1 . .
H H2A 0.1525 1.0222 0.4394 0.056 Uiso calc R 1 . .
C C3 0.2131(2) 1.0918(2) 0.57454(17) 0.0480(6) Uani d . 1 . .
H H3 0.2637 1.1583 0.5647 0.058 Uiso calc R 1 . .
C C4 0.2726(3) 1.0593(2) 0.65489(17) 0.0534(6) Uani d . 1 . .
H H4A 0.3606 1.0441 0.6420 0.064 Uiso calc R 1 . .
H H4B 0.2256 0.9917 0.6639 0.064 Uiso calc R 1 . .
C C5 0.3487(2) 0.5930(2) 0.25173(17) 0.0495(6) Uani d . 1 . .
C C6 0.2951(3) 0.4833(2) 0.2183(2) 0.0592(7) Uani d . 1 . .
H H6 0.2203 0.4588 0.2435 0.071 Uiso calc R 1 . .
C C7 0.3508(3) 0.4094(2) 0.1481(2) 0.0711(9) Uani d . 1 . .
H H7 0.3138 0.3358 0.1267 0.085 Uiso calc R 1 . .
C C8 0.4600(3) 0.4441(3) 0.1101(2) 0.0763(9) Uani d . 1 . .
H H8 0.4977 0.3943 0.0631 0.092 Uiso calc R 1 . .
C C9 0.5134(3) 0.5517(3) 0.1412(2) 0.0813(10) Uani d . 1 . .
H H9 0.5875 0.5757 0.1150 0.098 Uiso calc R 1 . .
C C10 0.4586(3) 0.6258(3) 0.2114(2) 0.0676(8) Uani d . 1 . .
H H10 0.4964 0.6992 0.2319 0.081 Uiso calc R 1 . .
C C11 0.3686(3) 0.7025(2) 0.48780(19) 0.0553(6) Uani d . 1 . .
C C12 0.3202(3) 0.7338(3) 0.5750(2) 0.0703(8) Uani d . 1 . .
H H12 0.2406 0.7616 0.5825 0.084 Uiso calc R 1 . .
C C13 0.3891(4) 0.7242(3) 0.6515(2) 0.0896(11) Uani d . 1 . .
H H13 0.3544 0.7438 0.7096 0.107 Uiso calc R 1 . .
C C14 0.5063(5) 0.6865(4) 0.6420(3) 0.1076(15) Uani d . 1 . .
H H14 0.5525 0.6807 0.6935 0.129 Uiso calc R 1 . .
C C15 0.5558(4) 0.6574(5) 0.5573(3) 0.1245(19) Uani d . 1 . .
H H15 0.6367 0.6318 0.5509 0.149 Uiso calc R 1 . .
C C16 0.4885(4) 0.6649(4) 0.4801(3) 0.0962(13) Uani d . 1 . .
H H16 0.5242 0.6445 0.4224 0.115 Uiso calc R 1 . .
C C17 0.0695(2) 0.6466(2) 0.35832(18) 0.0491(6) Uani d . 1 . .
C C18 0.0085(3) 0.6228(3) 0.4331(2) 0.0695(8) Uani d . 1 . .
H H18 0.0530 0.6374 0.4896 0.083 Uiso calc R 1 . .
C C19 -0.1188(4) 0.5772(3) 0.4252(3) 0.0876(11) Uani d . 1 . .
H H19 -0.1587 0.5605 0.4760 0.105 Uiso calc R 1 . .
C C20 -0.1855(3) 0.5567(3) 0.3428(3) 0.0843(11) Uani d . 1 . .
H H20 -0.2708 0.5264 0.3377 0.101 Uiso calc R 1 . .
C C21 -0.1268(3) 0.5806(3) 0.2681(3) 0.0754(9) Uani d . 1 . .
H H21 -0.1724 0.5676 0.2122 0.090 Uiso calc R 1 . .
C C22 0.0002(3) 0.6243(2) 0.2755(2) 0.0601(7) Uani d . 1 . .
H H22 0.0399 0.6391 0.2240 0.072 Uiso calc R 1 . .
C C23 0.0050(3) 1.2060(2) 0.91919(18) 0.0540(6) Uani d . 1 . .
C C24 -0.1185(3) 1.1839(3) 0.8829(2) 0.0702(8) Uani d . 1 . .
H H24 -0.1409 1.1188 0.8365 0.084 Uiso calc R 1 . .
C C25 -0.2100(4) 1.2566(4) 0.9142(3) 0.0866(11) Uani d . 1 . .
H H25 -0.2929 1.2407 0.8885 0.104 Uiso calc R 1 . .
C C26 -0.1792(5) 1.3503(4) 0.9816(3) 0.0985(13) Uani d . 1 . .
H H26 -0.2411 1.3987 1.0032 0.118 Uiso calc R 1 . .
C C27 -0.0575(5) 1.3747(4) 1.0187(3) 0.1061(14) Uani d . 1 . .
H H27 -0.0364 1.4401 1.0649 0.127 Uiso calc R 1 . .
C C28 0.0348(4) 1.3026(3) 0.9878(2) 0.0831(10) Uani d . 1 . .
H H28 0.1175 1.3197 1.0136 0.100 Uiso calc R 1 . .
C C29 0.2827(3) 1.1052(2) 0.97950(19) 0.0562(7) Uani d . 1 . .
C C30 0.4117(3) 1.1355(2) 0.9722(2) 0.0643(7) Uani d . 1 . .
H H30 0.4409 1.1533 0.9187 0.077 Uiso calc R 1 . .
C C31 0.4979(4) 1.1397(3) 1.0439(3) 0.0791(10) Uani d . 1 . .
H H31 0.5846 1.1604 1.0384 0.095 Uiso calc R 1 . .
C C32 0.4560(4) 1.1139(3) 1.1217(3) 0.0842(11) Uani d . 1 . .
H H32 0.5147 1.1157 1.1691 0.101 Uiso calc R 1 . .
C C33 0.3296(4) 1.0853(3) 1.1320(2) 0.0867(11) Uani d . 1 . .
H H33 0.3020 1.0686 1.1862 0.104 Uiso calc R 1 . .
C C34 0.2418(3) 1.0812(3) 1.0608(2) 0.0748(9) Uani d . 1 . .
H H34 0.1551 1.0622 1.0677 0.090 Uiso calc R 1 . .
C C35 0.0722(3) 0.9308(2) 0.8010(2) 0.0586(7) Uani d . 1 . .
C C36 0.1106(4) 0.8400(3) 0.8278(3) 0.0833(10) Uani d . 1 . .
H H36 0.1668 0.8509 0.8783 0.100 Uiso calc R 1 . .
C C37 0.0645(5) 0.7317(3) 0.7786(3) 0.1062(14) Uani d . 1 . .
H H37 0.0906 0.6703 0.7965 0.127 Uiso calc R 1 . .
C C38 -0.0173(5) 0.7151(3) 0.7056(3) 0.1021(15) Uani d . 1 . .
H H38 -0.0472 0.6424 0.6734 0.123 Uiso calc R 1 . .
C C39 -0.0565(4) 0.8034(3) 0.6785(3) 0.0960(13) Uani d . 1 . .
H H39 -0.1131 0.7914 0.6280 0.115 Uiso calc R 1 . .
C C40 -0.0119(4) 0.9115(3) 0.7263(2) 0.0767(9) Uani d . 1 . .
H H40 -0.0392 0.9721 0.7078 0.092 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 Sn1 C17 . . 114.46(11) ?
C11 Sn1 C5 . . 107.59(10) ?
C17 Sn1 C5 . . 104.55(10) ?
C11 Sn1 S1 . . 108.60(8) y
C17 Sn1 S1 . . 118.70(7) y
C5 Sn1 S1 . . 101.47(7) y
C35 Sn2 C29 . . 113.96(11) ?
C35 Sn2 C23 . . 113.26(11) ?
C29 Sn2 C23 . . 109.18(10) ?
C35 Sn2 S2 . . 107.68(8) y
C29 Sn2 S2 . . 105.19(8) y
C23 Sn2 S2 . . 107.00(7) y
C1 S1 Sn1 . . 101.39(9) ?
C4 S2 Sn2 . . 106.59(10) ?
C2 O1 H1 . . 109.5 ?
C3 O2 H2 . . 109.5 ?
C2 C1 S1 . . 112.91(18) ?
C2 C1 H1A . . 109.0 ?
S1 C1 H1A . . 109.0 ?
C2 C1 H1B . . 109.0 ?
S1 C1 H1B . . 109.0 ?
H1A C1 H1B . . 107.8 ?
O1 C2 C1 . . 108.2(2) ?
O1 C2 C3 . . 111.3(2) ?
C1 C2 C3 . . 111.7(2) ?
O1 C2 H2A . . 108.5 ?
C1 C2 H2A . . 108.5 ?
C3 C2 H2A . . 108.5 ?
O2 C3 C4 . . 110.3(2) ?
O2 C3 C2 . . 106.32(19) ?
C4 C3 C2 . . 113.8(2) ?
O2 C3 H3 . . 108.7 ?
C4 C3 H3 . . 108.7 ?
C2 C3 H3 . . 108.7 ?
C3 C4 S2 . . 109.57(18) ?
C3 C4 H4A . . 109.8 ?
S2 C4 H4A . . 109.8 ?
C3 C4 H4B . . 109.8 ?
S2 C4 H4B . . 109.8 ?
H4A C4 H4B . . 108.2 ?
C10 C5 C6 . . 117.3(2) ?
C10 C5 Sn1 . . 121.06(19) ?
C6 C5 Sn1 . . 121.6(2) ?
C7 C6 C5 . . 121.1(3) ?
C7 C6 H6 . . 119.5 ?
C5 C6 H6 . . 119.5 ?
C8 C7 C6 . . 120.1(3) ?
C8 C7 H7 . . 119.9 ?
C6 C7 H7 . . 119.9 ?
C9 C8 C7 . . 119.7(3) ?
C9 C8 H8 . . 120.1 ?
C7 C8 H8 . . 120.1 ?
C8 C9 C10 . . 120.4(3) ?
C8 C9 H9 . . 119.8 ?
C10 C9 H9 . . 119.8 ?
C9 C10 C5 . . 121.3(3) ?
C9 C10 H10 . . 119.4 ?
C5 C10 H10 . . 119.4 ?
C16 C11 C12 . . 117.8(3) ?
C16 C11 Sn1 . . 118.1(2) ?
C12 C11 Sn1 . . 124.1(2) ?
C11 C12 C13 . . 120.7(3) ?
C11 C12 H12 . . 119.7 ?
C13 C12 H12 . . 119.7 ?
C14 C13 C12 . . 120.4(4) ?
C14 C13 H13 . . 119.8 ?
C12 C13 H13 . . 119.8 ?
C13 C14 C15 . . 119.6(4) ?
C13 C14 H14 . . 120.2 ?
C15 C14 H14 . . 120.2 ?
C14 C15 C16 . . 121.1(4) ?
C14 C15 H15 . . 119.5 ?
C16 C15 H15 . . 119.5 ?
C11 C16 C15 . . 120.5(4) ?
C11 C16 H16 . . 119.8 ?
C15 C16 H16 . . 119.8 ?
C18 C17 C22 . . 118.1(3) ?
C18 C17 Sn1 . . 122.1(2) ?
C22 C17 Sn1 . . 119.7(2) ?
C17 C18 C19 . . 120.7(3) ?
C17 C18 H18 . . 119.7 ?
C19 C18 H18 . . 119.7 ?
C20 C19 C18 . . 120.1(3) ?
C20 C19 H19 . . 119.9 ?
C18 C19 H19 . . 119.9 ?
C21 C20 C19 . . 119.9(3) ?
C21 C20 H20 . . 120.0 ?
C19 C20 H20 . . 120.0 ?
C20 C21 C22 . . 120.0(3) ?
C20 C21 H21 . . 120.0 ?
C22 C21 H21 . . 120.0 ?
C21 C22 C17 . . 121.2(3) ?
C21 C22 H22 . . 119.4 ?
C17 C22 H22 . . 119.4 ?
C28 C23 C24 . . 118.0(3) ?
C28 C23 Sn2 . . 120.2(2) ?
C24 C23 Sn2 . . 121.8(2) ?
C23 C24 C25 . . 121.2(3) ?
C23 C24 H24 . . 119.4 ?
C25 C24 H24 . . 119.4 ?
C26 C25 C24 . . 120.0(4) ?
C26 C25 H25 . . 120.0 ?
C24 C25 H25 . . 120.0 ?
C25 C26 C27 . . 120.2(4) ?
C25 C26 H26 . . 119.9 ?
C27 C26 H26 . . 119.9 ?
C26 C27 C28 . . 120.3(4) ?
C26 C27 H27 . . 119.8 ?
C28 C27 H27 . . 119.8 ?
C23 C28 C27 . . 120.4(4) ?
C23 C28 H28 . . 119.8 ?
C27 C28 H28 . . 119.8 ?
C30 C29 C34 . . 118.3(3) ?
C30 C29 Sn2 . . 121.2(2) ?
C34 C29 Sn2 . . 120.5(2) ?
C29 C30 C31 . . 120.6(3) ?
C29 C30 H30 . . 119.7 ?
C31 C30 H30 . . 119.7 ?
C32 C31 C30 . . 120.0(4) ?
C32 C31 H31 . . 120.0 ?
C30 C31 H31 . . 120.0 ?
C31 C32 C33 . . 121.1(3) ?
C31 C32 H32 . . 119.4 ?
C33 C32 H32 . . 119.4 ?
C32 C33 C34 . . 119.6(4) ?
C32 C33 H33 . . 120.2 ?
C34 C33 H33 . . 120.2 ?
C29 C34 C33 . . 120.4(3) ?
C29 C34 H34 . . 119.8 ?
C33 C34 H34 . . 119.8 ?
C40 C35 C36 . . 118.7(3) ?
C40 C35 Sn2 . . 120.7(2) ?
C36 C35 Sn2 . . 120.5(3) ?
C35 C36 C37 . . 119.6(4) ?
C35 C36 H36 . . 120.2 ?
C37 C36 H36 . . 120.2 ?
C38 C37 C36 . . 120.6(4) ?
C38 C37 H37 . . 119.7 ?
C36 C37 H37 . . 119.7 ?
C37 C38 C39 . . 120.6(4) ?
C37 C38 H38 . . 119.7 ?
C39 C38 H38 . . 119.7 ?
C38 C39 C40 . . 119.6(4) ?
C38 C39 H39 . . 120.2 ?
C40 C39 H39 . . 120.2 ?
C35 C40 C39 . . 120.9(4) ?
C35 C40 H40 . . 119.6 ?
C39 C40 H40 . . 119.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 C11 . 2.130(3) ?
Sn1 C17 . 2.137(3) ?
Sn1 C5 . 2.144(2) ?
Sn1 S1 . 2.4159(8) y
Sn2 C35 . 2.129(3) ?
Sn2 C29 . 2.130(3) ?
Sn2 C23 . 2.133(3) ?
Sn2 S2 . 2.4086(8) y
S1 C1 . 1.818(3) ?
S2 C4 . 1.832(3) ?
O1 C2 . 1.420(3) ?
O1 H1 . 0.8200 ?
O2 C3 . 1.429(3) ?
O2 H2 . 0.8200 ?
C1 C2 . 1.518(4) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 C3 . 1.525(3) ?
C2 H2A . 0.9800 ?
C3 C4 . 1.510(4) ?
C3 H3 . 0.9800 ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C10 . 1.379(4) ?
C5 C6 . 1.385(4) ?
C6 C7 . 1.382(4) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.363(5) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.357(5) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.378(4) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C16 . 1.377(4) ?
C11 C12 . 1.381(4) ?
C12 C13 . 1.384(5) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.351(6) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.352(6) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.377(5) ?
C15 H15 . 0.9300 ?
C16 H16 . 0.9300 ?
C17 C18 . 1.376(4) ?
C17 C22 . 1.384(4) ?
C18 C19 . 1.390(5) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.367(5) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.365(5) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.381(4) ?
C21 H21 . 0.9300 ?
C22 H22 . 0.9300 ?
C23 C28 . 1.373(4) ?
C23 C24 . 1.375(4) ?
C24 C25 . 1.382(5) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.341(6) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.362(6) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.382(5) ?
C27 H27 . 0.9300 ?
C28 H28 . 0.9300 ?
C29 C30 . 1.380(4) ?
C29 C34 . 1.386(4) ?
C30 C31 . 1.385(4) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.350(5) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.358(5) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.391(5) ?
C33 H33 . 0.9300 ?
C34 H34 . 0.9300 ?
C35 C40 . 1.376(4) ?
C35 C36 . 1.378(4) ?
C36 C37 . 1.393(5) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.347(6) ?
C37 H37 . 0.9300 ?
C38 C39 . 1.356(6) ?
C38 H38 . 0.9300 ?
C39 C40 . 1.382(4) ?
C39 H39 . 0.9300 ?
C40 H40 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 O2 2_576 0.82 1.95 2.745(3) 163 y
O2 H2 C22 2_576 0.82 2.80 3.493(3) 143 n
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11 Sn1 S1 C1 . . . . -39.43(12) ?
C17 Sn1 S1 C1 . . . . 93.60(12) ?
C5 Sn1 S1 C1 . . . . -152.61(12) ?
C35 Sn2 S2 C4 . . . . -6.64(13) ?
C29 Sn2 S2 C4 . . . . 115.25(12) ?
C23 Sn2 S2 C4 . . . . -128.71(12) ?
Sn1 S1 C1 C2 . . . . -73.4(2) ?
S1 C1 C2 O1 . . . . 65.3(2) ?
S1 C1 C2 C3 . . . . -171.81(18) ?
O1 C2 C3 O2 . . . . -70.6(3) ?
C1 C2 C3 O2 . . . . 168.3(2) ?
O1 C2 C3 C4 . . . . 51.1(3) ?
C1 C2 C3 C4 . . . . -70.0(3) ?
O2 C3 C4 S2 . . . . -57.5(2) ?
C2 C3 C4 S2 . . . . -176.88(18) ?
Sn2 S2 C4 C3 . . . . 121.26(17) ?
C11 Sn1 C5 C10 . . . . -83.1(3) ?
C17 Sn1 C5 C10 . . . . 154.8(2) ?
S1 Sn1 C5 C10 . . . . 30.8(2) ?
C11 Sn1 C5 C6 . . . . 94.9(2) ?
C17 Sn1 C5 C6 . . . . -27.2(2) ?
S1 Sn1 C5 C6 . . . . -151.2(2) ?
C10 C5 C6 C7 . . . . 0.8(4) ?
Sn1 C5 C6 C7 . . . . -177.2(2) ?
C5 C6 C7 C8 . . . . -0.4(5) ?
C6 C7 C8 C9 . . . . -0.3(5) ?
C7 C8 C9 C10 . . . . 0.5(6) ?
C8 C9 C10 C5 . . . . 0.0(6) ?
C6 C5 C10 C9 . . . . -0.6(5) ?
Sn1 C5 C10 C9 . . . . 177.4(3) ?
C17 Sn1 C11 C16 . . . . 136.9(3) ?
C5 Sn1 C11 C16 . . . . 21.2(3) ?
S1 Sn1 C11 C16 . . . . -87.9(3) ?
C17 Sn1 C11 C12 . . . . -42.2(3) ?
C5 Sn1 C11 C12 . . . . -157.9(3) ?
S1 Sn1 C11 C12 . . . . 93.0(3) ?
C16 C11 C12 C13 . . . . -1.9(5) ?
Sn1 C11 C12 C13 . . . . 177.2(3) ?
C11 C12 C13 C14 . . . . 1.6(6) ?
C12 C13 C14 C15 . . . . -0.5(7) ?
C13 C14 C15 C16 . . . . -0.3(8) ?
C12 C11 C16 C15 . . . . 1.1(6) ?
Sn1 C11 C16 C15 . . . . -178.0(4) ?
C14 C15 C16 C11 . . . . 0.0(8) ?
C11 Sn1 C17 C18 . . . . 8.9(3) ?
C5 Sn1 C17 C18 . . . . 126.3(2) ?
S1 Sn1 C17 C18 . . . . -121.6(2) ?
C11 Sn1 C17 C22 . . . . -167.4(2) ?
C5 Sn1 C17 C22 . . . . -49.9(2) ?
S1 Sn1 C17 C22 . . . . 62.2(2) ?
C22 C17 C18 C19 . . . . 0.4(5) ?
Sn1 C17 C18 C19 . . . . -175.9(3) ?
C17 C18 C19 C20 . . . . -0.9(5) ?
C18 C19 C20 C21 . . . . 0.3(6) ?
C19 C20 C21 C22 . . . . 0.7(5) ?
C20 C21 C22 C17 . . . . -1.2(5) ?
C18 C17 C22 C21 . . . . 0.6(4) ?
Sn1 C17 C22 C21 . . . . 177.0(2) ?
C35 Sn2 C23 C28 . . . . 159.8(3) ?
C29 Sn2 C23 C28 . . . . 31.7(3) ?
S2 Sn2 C23 C28 . . . . -81.7(3) ?
C35 Sn2 C23 C24 . . . . -21.5(3) ?
C29 Sn2 C23 C24 . . . . -149.7(2) ?
S2 Sn2 C23 C24 . . . . 97.0(2) ?
C28 C23 C24 C25 . . . . 0.2(5) ?
Sn2 C23 C24 C25 . . . . -178.5(3) ?
C23 C24 C25 C26 . . . . -0.6(6) ?
C24 C25 C26 C27 . . . . 0.8(6) ?
C25 C26 C27 C28 . . . . -0.7(7) ?
C24 C23 C28 C27 . . . . -0.1(5) ?
Sn2 C23 C28 C27 . . . . 178.6(3) ?
C26 C27 C28 C23 . . . . 0.3(7) ?
C35 Sn2 C29 C30 . . . . 109.8(2) ?
C23 Sn2 C29 C30 . . . . -122.4(2) ?
S2 Sn2 C29 C30 . . . . -7.9(2) ?
C35 Sn2 C29 C34 . . . . -70.8(3) ?
C23 Sn2 C29 C34 . . . . 57.0(3) ?
S2 Sn2 C29 C34 . . . . 171.5(2) ?
C34 C29 C30 C31 . . . . 1.1(4) ?
Sn2 C29 C30 C31 . . . . -179.5(2) ?
C29 C30 C31 C32 . . . . 0.1(5) ?
C30 C31 C32 C33 . . . . -1.1(5) ?
C31 C32 C33 C34 . . . . 0.8(6) ?
C30 C29 C34 C33 . . . . -1.4(5) ?
Sn2 C29 C34 C33 . . . . 179.2(3) ?
C32 C33 C34 C29 . . . . 0.5(6) ?
C29 Sn2 C35 C40 . . . . -177.6(2) ?
C23 Sn2 C35 C40 . . . . 56.8(3) ?
S2 Sn2 C35 C40 . . . . -61.3(3) ?
C29 Sn2 C35 C36 . . . . -0.6(3) ?
C23 Sn2 C35 C36 . . . . -126.2(3) ?
S2 Sn2 C35 C36 . . . . 115.7(2) ?
C40 C35 C36 C37 . . . . 0.5(5) ?
Sn2 C35 C36 C37 . . . . -176.5(3) ?
C35 C36 C37 C38 . . . . -0.3(6) ?
C36 C37 C38 C39 . . . . 0.0(7) ?
C37 C38 C39 C40 . . . . 0.0(6) ?
C36 C35 C40 C39 . . . . -0.5(5) ?
Sn2 C35 C40 C39 . . . . 176.5(3) ?
C38 C39 C40 C35 . . . . 0.3(6) ?
