#------------------------------------------------------------------------------
#$Date: 2024-08-14 04:14:15 +0200 (Wed 14 de Aug de 2024) $
#$Revision: 294108 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/23/1572357.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_1572357
loop_
_publ_author_name
'Song, Xueqing'
'Yeibyo, Woldegebriel'
'Li, William'
'Pike, Robert D.'
_publ_section_title
;
 Diisobutylammonium triphenyl(2-thiolatoacetato-κ2 O,S)stannate(IV)
;
_journal_coeditor_code           TK4107
_journal_issue                   8
_journal_name_full               IUCrData
_journal_paper_doi               10.1107/S2414314624007429
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '(C8 H20 N) [Sn (C6 H5)3 (C2 H2 O2 S)]'
_chemical_formula_moiety         'C8 H20 N +, C20 H17 O2 S Sn -'
_chemical_formula_sum            'C28 H37 N O2 S Sn'
_chemical_formula_weight         570.33
_chemical_name_systematic
;
Diisobutylammonium
triphenyl(2-thiolatoacetato-κ²O,S)stannate(IV)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.3820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.40320(10)
_cell_length_b                   18.8988(3)
_cell_length_c                   14.8277(2)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      70.07
_cell_measurement_theta_min      3.04
_cell_volume                     2857.91(7)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2004)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
Olex2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2019/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35046
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.626
_diffrn_reflns_theta_min         3.836
_exptl_absorpt_coefficient_mu    7.963
_exptl_absorpt_correction_T_max  0.7534
_exptl_absorpt_correction_T_min  0.4386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.449
_refine_ls_extinction_coef       0.00187(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2019/3 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5313
_refine_ls_number_restraints     287
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0367P)²+1.6022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                4767
_reflns_number_total             5313
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            tk4107.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1572357
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.147
_shelx_estimated_absorpt_t_max   0.328
loop_
_space_group_symop_operation_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn Sn1 0.29678(2) 0.09786(2) 0.24494(2) 0.05419(10) Uani d 1 . .
S S1 0.45120(9) 0.10232(6) 0.39021(6) 0.0876(3) Uani d 1 . .
O O1 0.1637(2) 0.07224(13) 0.36093(16) 0.0666(5) Uani d 1 . .
O O2 0.1506(3) 0.05058(15) 0.50356(18) 0.0860(7) Uani d 1 . .
C C1 0.2142(3) 0.06407(17) 0.4431(2) 0.0631(7) Uani d 1 . .
C C2 0.3620(4) 0.0666(3) 0.4722(3) 0.1027(15) Uani d 1 . .
H H2A 0.393128 0.018846 0.487275 0.123 Uiso calc 1 . .
H H2B 0.383473 0.094437 0.528113 0.123 Uiso calc 1 . .
C C3 0.4402(3) 0.13121(18) 0.1641(2) 0.0588(7) Uani d 1 . .
C C4 0.5037(4) 0.1952(2) 0.1820(3) 0.0813(10) Uani d 1 . .
H H4 0.485694 0.223468 0.229340 0.098 Uiso calc 1 . .
C C5 0.5941(5) 0.2185(3) 0.1309(4) 0.1038(14) Uani d 1 . .
H H5 0.635244 0.261967 0.144120 0.125 Uiso calc 1 . .
C C6 0.6225(4) 0.1781(3) 0.0618(3) 0.0991(13) Uani d 1 . .
H H6 0.683038 0.193809 0.027787 0.119 Uiso calc 1 . .
C C7 0.5623(4) 0.1147(3) 0.0424(3) 0.0944(12) Uani d 1 . .
H H7 0.581509 0.086972 -0.004996 0.113 Uiso calc 1 . .
C C8 0.4714(4) 0.0910(2) 0.0936(3) 0.0771(10) Uani d 1 . .
H H8 0.431091 0.047333 0.079869 0.093 Uiso calc 1 . .
C C9 0.2351(3) -0.00545(16) 0.1959(2) 0.0563(7) Uani d 1 . .
C C10 0.1733(4) -0.0159(2) 0.1058(2) 0.0755(9) Uani d 1 . .
H H10 0.159273 0.022345 0.065598 0.091 Uiso calc 1 . .
C C14 0.2544(5) -0.0634(2) 0.2534(3) 0.0848(10) Uani d 1 . .
H H14 0.296426 -0.057856 0.314441 0.102 Uiso calc 1 . .
C C11 0.1315(5) -0.0834(2) 0.0741(3) 0.0971(13) Uani d 1 . .
H H11 0.090190 -0.090171 0.013162 0.117 Uiso calc 1 . .
C C12 0.1517(5) -0.1389(2) 0.1332(4) 0.1092(15) Uani d 1 . .
H H12 0.123532 -0.183854 0.112612 0.131 Uiso calc 1 . .
C C13 0.2123(6) -0.1294(2) 0.2215(4) 0.1142(17) Uani d 1 . .
H H13 0.225776 -0.167915 0.261307 0.137 Uiso calc 1 . .
C C15A 0.160(2) 0.1774(13) 0.2172(12) 0.057(3) Uani d 0.60(3) A 1
C C16A 0.1154(19) 0.1948(9) 0.1277(12) 0.071(4) Uani d 0.60(3) A 1
H H16A 0.144453 0.168986 0.082169 0.086 Uiso calc 0.60(3) A 1
C C17A 0.0257(18) 0.2514(9) 0.1015(11) 0.109(5) Uani d 0.60(3) A 1
H H17A 0.000005 0.263945 0.039920 0.131 Uiso calc 0.60(3) A 1
C C18A -0.0224(17) 0.2872(8) 0.1682(13) 0.104(4) Uani d 0.60(3) A 1
H H18A -0.084414 0.322806 0.152316 0.125 Uiso calc 0.60(3) A 1
C C19A 0.0231(17) 0.2694(5) 0.2595(11) 0.092(4) Uani d 0.60(3) A 1
H H19A -0.008020 0.293885 0.305199 0.110 Uiso calc 0.60(3) A 1
C C20A 0.1138(17) 0.2160(6) 0.2838(10) 0.074(3) Uani d 0.60(3) A 1
H H20A 0.144433 0.205754 0.345658 0.089 Uiso calc 0.60(3) A 1
C C15B 0.140(3) 0.1803(16) 0.197(2) 0.050(4) Uani d 0.40(3) A 2
C C16B 0.121(3) 0.2043(15) 0.1048(16) 0.069(4) Uani d 0.40(3) A 2
H H16B 0.176950 0.188357 0.067684 0.083 Uiso calc 0.40(3) A 2
C C17B 0.024(2) 0.2491(11) 0.0687(17) 0.087(5) Uani d 0.40(3) A 2
H H17B 0.011387 0.260865 0.006694 0.104 Uiso calc 0.40(3) A 2
C C18B -0.0521(18) 0.2767(12) 0.120(2) 0.102(6) Uani d 0.40(3) A 2
H H18B -0.119488 0.307409 0.095081 0.123 Uiso calc 0.40(3) A 2
C C19B -0.032(3) 0.2601(14) 0.210(2) 0.117(9) Uani d 0.40(3) A 2
H H19B -0.083472 0.281884 0.247046 0.141 Uiso calc 0.40(3) A 2
C C20B 0.064(2) 0.2111(12) 0.2513(18) 0.083(6) Uani d 0.40(3) A 2
H H20B 0.075348 0.199972 0.313465 0.100 Uiso calc 0.40(3) A 2
N N1 0.8901(3) 0.04696(15) 0.36359(18) 0.0650(6) Uani d 1 . .
H H1A 0.853689 0.019449 0.400328 0.078 Uiso calc 1 . .
H H1B 0.972417 0.054949 0.392118 0.078 Uiso calc 1 . .
C C21 0.8199(3) 0.11575(19) 0.3547(2) 0.0697(8) Uani d 1 . .
H H21A 0.726345 0.106843 0.345475 0.084 Uiso calc 1 . .
H H21B 0.836613 0.140108 0.300649 0.084 Uiso calc 1 . .
C C22 0.8592(4) 0.16325(19) 0.4370(3) 0.0730(9) Uani d 1 . .
H H22 0.953152 0.173206 0.444635 0.088 Uiso calc 1 . .
C C23 0.8347(5) 0.1307(2) 0.5254(3) 0.0935(12) Uani d 1 . .
H H23A 0.743133 0.119985 0.518959 0.140 Uiso calc 1 . .
H H23B 0.860454 0.163490 0.575101 0.140 Uiso calc 1 . .
H H23C 0.884953 0.087993 0.538063 0.140 Uiso calc 1 . .
C C24 0.7845(5) 0.2333(2) 0.4176(4) 0.1104(15) Uani d 1 . .
H H24A 0.794891 0.251289 0.358927 0.166 Uiso calc 1 . .
H H24B 0.818729 0.266898 0.464762 0.166 Uiso calc 1 . .
H H24C 0.693144 0.225458 0.416926 0.166 Uiso calc 1 . .
C C25 0.8944(4) 0.0058(2) 0.2778(3) 0.0893(11) Uani d 1 . .
H H25A 0.941560 0.033477 0.239737 0.107 Uiso calc 1 . .
H H25B 0.943907 -0.037271 0.294836 0.107 Uiso calc 1 . .
C C26 0.7681(5) -0.0129(3) 0.2235(3) 0.1031(14) Uani d 1 . .
H H26 0.723996 0.031675 0.202671 0.124 Uiso calc 1 . .
C C27 0.7886(6) -0.0520(4) 0.1363(4) 0.150(2) Uani d 1 . .
H H27A 0.838026 -0.022483 0.102841 0.225 Uiso calc 1 . .
H H27B 0.704961 -0.062563 0.098270 0.225 Uiso calc 1 . .
H H27C 0.835626 -0.095166 0.153432 0.225 Uiso calc 1 . .
C C28 0.6779(6) -0.0524(4) 0.2708(4) 0.148(3) Uani d 1 . .
H H28A 0.714823 -0.097878 0.289587 0.222 Uiso calc 1 . .
H H28B 0.595003 -0.058588 0.229658 0.222 Uiso calc 1 . .
H H28C 0.665230 -0.026345 0.323974 0.222 Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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
S1 Sn1 O1 . . 75.58(6) ?
C3 Sn1 S1 . . 94.18(8) ?
C3 Sn1 O1 . . 168.74(10) ?
C3 Sn1 C15B . . 98.9(7) ?
C9 Sn1 S1 . . 115.87(9) ?
C9 Sn1 O1 . . 83.40(9) ?
C9 Sn1 C3 . . 105.62(12) ?
C9 Sn1 C15B . . 111.8(10) ?
C15A Sn1 S1 . . 117.7(6) ?
C15A Sn1 O1 . . 79.7(5) ?
C15A Sn1 C3 . . 101.6(6) ?
C15A Sn1 C9 . . 116.7(8) ?
C15B Sn1 S1 . . 124.5(9) ?
C15B Sn1 O1 . . 83.6(7) ?
C2 S1 Sn1 . . 104.34(13) ?
C1 O1 Sn1 . . 121.7(2) ?
O1 C1 O2 . . 123.6(3) ?
O1 C1 C2 . . 119.1(3) ?
O2 C1 C2 . . 117.2(3) ?
S1 C2 H2A . . 108.1 ?
S1 C2 H2B . . 108.1 ?
C1 C2 S1 . . 116.7(3) ?
C1 C2 H2A . . 108.1 ?
C1 C2 H2B . . 108.1 ?
H2A C2 H2B . . 107.3 ?
C4 C3 Sn1 . . 120.1(2) ?
C4 C3 C8 . . 116.9(3) ?
C8 C3 Sn1 . . 123.0(3) ?
C3 C4 H4 . . 119.3 ?
C3 C4 C5 . . 121.5(4) ?
C5 C4 H4 . . 119.3 ?
C4 C5 H5 . . 119.8 ?
C6 C5 C4 . . 120.4(4) ?
C6 C5 H5 . . 119.8 ?
C5 C6 H6 . . 120.1 ?
C7 C6 C5 . . 119.8(4) ?
C7 C6 H6 . . 120.1 ?
C6 C7 H7 . . 119.9 ?
C6 C7 C8 . . 120.1(4) ?
C8 C7 H7 . . 119.9 ?
C3 C8 C7 . . 121.3(4) ?
C3 C8 H8 . . 119.4 ?
C7 C8 H8 . . 119.4 ?
C10 C9 Sn1 . . 120.8(2) ?
C10 C9 C14 . . 118.0(3) ?
C14 C9 Sn1 . . 121.2(3) ?
C9 C10 H10 . . 119.6 ?
C9 C10 C11 . . 120.7(4) ?
C11 C10 H10 . . 119.6 ?
C9 C14 H14 . . 119.6 ?
C13 C14 C9 . . 120.7(4) ?
C13 C14 H14 . . 119.6 ?
C10 C11 H11 . . 120.3 ?
C12 C11 C10 . . 119.4(4) ?
C12 C11 H11 . . 120.3 ?
C11 C12 H12 . . 119.8 ?
C13 C12 C11 . . 120.5(4) ?
C13 C12 H12 . . 119.8 ?
C14 C13 H13 . . 119.6 ?
C12 C13 C14 . . 120.7(4) ?
C12 C13 H13 . . 119.6 ?
C16A C15A Sn1 . . 117.6(11) ?
C16A C15A C20A . . 118.0(12) ?
C20A C15A Sn1 . . 124.4(10) ?
C15A C16A H16A . . 119.0 ?
C15A C16A C17A . . 121.9(12) ?
C17A C16A H16A . . 119.0 ?
C16A C17A H17A . . 120.4 ?
C18A C17A C16A . . 119.2(11) ?
C18A C17A H17A . . 120.4 ?
C17A C18A H18A . . 120.6 ?
C17A C18A C19A . . 118.8(10) ?
C19A C18A H18A . . 120.6 ?
C18A C19A H19A . . 119.4 ?
C20A C19A C18A . . 121.1(8) ?
C20A C19A H19A . . 119.4 ?
C15A C20A H20A . . 119.6 ?
C19A C20A C15A . . 120.9(10) ?
C19A C20A H20A . . 119.6 ?
C16B C15B Sn1 . . 119.0(17) ?
C20B C15B Sn1 . . 124.6(15) ?
C20B C15B C16B . . 116.4(18) ?
C15B C16B H16B . . 118.6 ?
C17B C16B C15B . . 123(2) ?
C17B C16B H16B . . 118.6 ?
C16B C17B H17B . . 119.7 ?
C18B C17B C16B . . 120.5(18) ?
C18B C17B H17B . . 119.7 ?
C17B C18B H18B . . 120.3 ?
C17B C18B C19B . . 119.4(16) ?
C19B C18B H18B . . 120.3 ?
C18B C19B H19B . . 118.7 ?
C18B C19B C20B . . 122.5(16) ?
C20B C19B H19B . . 118.7 ?
C15B C20B C19B . . 117.9(16) ?
C15B C20B H20B . . 121.0 ?
C19B C20B H20B . . 121.0 ?
H1A N1 H1B . . 107.1 ?
C21 N1 H1A . . 107.7 ?
C21 N1 H1B . . 107.7 ?
C21 N1 C25 . . 118.4(3) ?
C25 N1 H1A . . 107.7 ?
C25 N1 H1B . . 107.7 ?
N1 C21 H21A . . 108.8 ?
N1 C21 H21B . . 108.8 ?
N1 C21 C22 . . 113.6(3) ?
H21A C21 H21B . . 107.7 ?
C22 C21 H21A . . 108.8 ?
C22 C21 H21B . . 108.8 ?
C21 C22 H22 . . 108.2 ?
C21 C22 C23 . . 113.2(3) ?
C21 C22 C24 . . 108.4(3) ?
C23 C22 H22 . . 108.2 ?
C23 C22 C24 . . 110.4(3) ?
C24 C22 H22 . . 108.2 ?
C22 C23 H23A . . 109.5 ?
C22 C23 H23B . . 109.5 ?
C22 C23 H23C . . 109.5 ?
H23A C23 H23B . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C22 C24 H24A . . 109.5 ?
C22 C24 H24B . . 109.5 ?
C22 C24 H24C . . 109.5 ?
H24A C24 H24B . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
N1 C25 H25A . . 108.5 ?
N1 C25 H25B . . 108.5 ?
H25A C25 H25B . . 107.5 ?
C26 C25 N1 . . 115.1(3) ?
C26 C25 H25A . . 108.5 ?
C26 C25 H25B . . 108.5 ?
C25 C26 H26 . . 106.4 ?
C25 C26 C27 . . 108.9(4) ?
C25 C26 C28 . . 116.9(4) ?
C27 C26 H26 . . 106.4 ?
C28 C26 H26 . . 106.4 ?
C28 C26 C27 . . 111.3(5) ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27B . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C26 C28 H28A . . 109.5 ?
C26 C28 H28B . . 109.5 ?
C26 C28 H28C . . 109.5 ?
H28A C28 H28B . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
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 S1 . 2.4212(9) ?
Sn1 O1 . 2.459(2) ?
Sn1 C3 . 2.183(3) ?
Sn1 C9 . 2.137(3) ?
Sn1 C15A . 2.055(19) ?
Sn1 C15B . 2.27(2) ?
S1 C2 . 1.800(4) ?
O1 C1 . 1.238(4) ?
O2 C1 . 1.241(4) ?
C1 C2 . 1.513(5) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.379(5) ?
C3 C8 . 1.382(5) ?
C4 H4 . 0.9300 ?
C4 C5 . 1.390(5) ?
C5 H5 . 0.9300 ?
C5 C6 . 1.356(6) ?
C6 H6 . 0.9300 ?
C6 C7 . 1.355(6) ?
C7 H7 . 0.9300 ?
C7 C8 . 1.397(5) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.378(5) ?
C9 C14 . 1.379(5) ?
C10 H10 . 0.9300 ?
C10 C11 . 1.399(5) ?
C14 H14 . 0.9300 ?
C14 C13 . 1.374(6) ?
C11 H11 . 0.9300 ?
C11 C12 . 1.355(7) ?
C12 H12 . 0.9300 ?
C12 C13 . 1.350(7) ?
C13 H13 . 0.9300 ?
C15A C16A . 1.356(14) ?
C15A C20A . 1.388(15) ?
C16A H16A . 0.9300 ?
C16A C17A . 1.422(19) ?
C17A H17A . 0.9300 ?
C17A C18A . 1.372(15) ?
C18A H18A . 0.9300 ?
C18A C19A . 1.385(13) ?
C19A H19A . 0.9300 ?
C19A C20A . 1.381(12) ?
C20A H20A . 0.9300 ?
C15B C16B . 1.411(19) ?
C15B C20B . 1.371(18) ?
C16B H16B . 0.9300 ?
C16B C17B . 1.34(3) ?
C17B H17B . 0.9300 ?
C17B C18B . 1.32(3) ?
C18B H18B . 0.9300 ?
C18B C19B . 1.35(2) ?
C19B H19B . 0.9300 ?
C19B C20B . 1.409(19) ?
C20B H20B . 0.9300 ?
N1 H1A . 0.8900 ?
N1 H1B . 0.8900 ?
N1 C21 . 1.484(4) ?
N1 C25 . 1.499(4) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C21 C22 . 1.505(5) ?
C22 H22 . 0.9800 ?
C22 C23 . 1.513(5) ?
C22 C24 . 1.533(6) ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C25 C26 . 1.444(6) ?
C26 H26 . 0.9800 ?
C26 C27 . 1.539(6) ?
C26 C28 . 1.480(6) ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
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
N1 H1A O2 3_656 0.89 1.95 2.791(4) 157 yes
N1 H1B O1 1_655 0.89 2.16 2.894(3) 140 yes
N1 H1B O2 1_655 0.89 2.23 3.072(4) 158 yes
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
Sn1 S1 C2 C1 . . . . -17.7(4) ?
Sn1 O1 C1 O2 . . . . -179.5(3) ?
Sn1 O1 C1 C2 . . . . -2.8(5) ?
Sn1 C3 C4 C5 . . . . -179.0(3) ?
Sn1 C3 C8 C7 . . . . 179.0(3) ?
Sn1 C9 C10 C11 . . . . -179.2(3) ?
Sn1 C9 C14 C13 . . . . 178.9(3) ?
Sn1 C15A C16A C17A . . . . -176.8(17) ?
Sn1 C15A C20A C19A . . . . 179.0(13) ?
Sn1 C15B C16B C17B . . . . 175(2) ?
Sn1 C15B C20B C19B . . . . -178.2(19) ?
O1 C1 C2 S1 . . . . 14.6(6) ?
O2 C1 C2 S1 . . . . -168.6(3) ?
C3 C4 C5 C6 . . . . -0.3(7) ?
C4 C3 C8 C7 . . . . -0.6(6) ?
C4 C5 C6 C7 . . . . 0.1(8) ?
C5 C6 C7 C8 . . . . -0.1(7) ?
C6 C7 C8 C3 . . . . 0.3(7) ?
C8 C3 C4 C5 . . . . 0.5(6) ?
C9 C10 C11 C12 . . . . 0.3(7) ?
C9 C14 C13 C12 . . . . 0.3(7) ?
C10 C9 C14 C13 . . . . -0.5(6) ?
C10 C11 C12 C13 . . . . -0.4(8) ?
C14 C9 C10 C11 . . . . 0.2(6) ?
C11 C12 C13 C14 . . . . 0.2(8) ?
C15A C16A C17A C18A . . . . -3(3) ?
C16A C15A C20A C19A . . . . 1(3) ?
C16A C17A C18A C19A . . . . 3(3) ?
C17A C18A C19A C20A . . . . -1(2) ?
C18A C19A C20A C15A . . . . -2(2) ?
C20A C15A C16A C17A . . . . 1(3) ?
C15B C16B C17B C18B . . . . 5(4) ?
C16B C15B C20B C19B . . . . 4(4) ?
C16B C17B C18B C19B . . . . 1(3) ?
C17B C18B C19B C20B . . . . -3(3) ?
C18B C19B C20B C15B . . . . 1(3) ?
C20B C15B C16B C17B . . . . -7(4) ?
N1 C21 C22 C23 . . . . -59.6(4) ?
N1 C21 C22 C24 . . . . 177.6(3) ?
N1 C25 C26 C27 . . . . 177.7(4) ?
N1 C25 C26 C28 . . . . -55.2(7) ?
C21 N1 C25 C26 . . . . -58.7(5) ?
C25 N1 C21 C22 . . . . -160.1(3) ?
