#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:54:16 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179083 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/45/4304563.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_4304563
loop_
_publ_author_name
'Ravi Shankar'
'Atul Pratap Singh'
'Mary F. Mahon'
'Kieran C. Molloy'
'Geeta Hundal'
'Monique Biesemans'
'Rudolph Willem'
_publ_section_title
;
Recipe for New Diorganostannates, [R2Sn(OS(O)2R1)4]2-, Bearing
Alkanesulfonate Groups Using Dialkyl Sulfite as the Reagent
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              790
_journal_page_last               792
_journal_paper_doi               10.1021/ic702099t
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C12 H30 O12 S4 Sn, 2(C7 H18 N)'
_chemical_formula_sum            'C26 H66 N2 O12 S4 Sn'
_chemical_formula_weight         845.80
_chemical_name_systematic
;
 ?
;
_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                97.862(5)
_cell_angle_beta                 93.310(5)
_cell_angle_gamma                100.562(5)
_cell_formula_units_Z            2
_cell_length_a                   9.701(5)
_cell_length_b                   10.961(5)
_cell_length_c                   19.259(5)
_cell_measurement_reflns_used    6243
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     1987.0(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'ORTEP,Mercury(Farrugia,1997;Bruno et.al.,2002)'
_computing_publication_material  'WINGX,(Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altamore et. al., 1992)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23451
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         9419
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0385
_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)+(0.0266P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                7262
_reflns_number_total             9419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702099t-file003.cif
_cod_data_source_block           rs8m
_cod_database_code               4304563
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
C1 C -0.0924(3) 0.4538(3) 0.74053(15) 0.0449(8) Uani 1 1 d . . .
H1A H -0.1630 0.3884 0.7527 0.067 Uiso 1 1 calc R . .
H1B H -0.0583 0.4254 0.6966 0.067 Uiso 1 1 calc R . .
H1C H -0.1325 0.5266 0.7363 0.067 Uiso 1 1 calc R . .
C2 C 0.2763(3) 0.3637(2) 0.95692(14) 0.0383(7) Uani 1 1 d . . .
H2A H 0.2031 0.3926 0.9319 0.058 Uiso 1 1 calc R . .
H2B H 0.3644 0.4195 0.9556 0.058 Uiso 1 1 calc R . .
H2C H 0.2553 0.3618 1.0049 0.058 Uiso 1 1 calc R . .
C3 C 0.4985(3) 0.0041(3) 0.76340(15) 0.0489(8) Uani 1 1 d . . .
H3A H 0.4294 -0.0722 0.7537 0.073 Uiso 1 1 calc R . .
H3B H 0.4805 0.0529 0.8060 0.073 Uiso 1 1 calc R . .
H3C H 0.5906 -0.0157 0.7687 0.073 Uiso 1 1 calc R . .
C4 C 0.2024(3) 0.1247(2) 0.53054(15) 0.0423(7) Uani 1 1 d . . .
H4A H 0.2703 0.0984 0.5605 0.063 Uiso 1 1 calc R . .
H4B H 0.2325 0.1217 0.4838 0.063 Uiso 1 1 calc R . .
H4C H 0.1129 0.0696 0.5295 0.063 Uiso 1 1 calc R . .
C5 C 0.0502(3) 0.1110(2) 0.74518(15) 0.0386(7) Uani 1 1 d D . .
H5A H 0.0105 0.1266 0.7899 0.046 Uiso 1 1 calc R A 1
H5B H -0.0200 0.1167 0.7084 0.046 Uiso 1 1 calc R A 1
C6 C 0.0786(4) -0.0243(3) 0.7354(2) 0.0389(10) Uani 0.690(4) 1 d PD B 1
H6A H 0.1102 -0.0428 0.6889 0.047 Uiso 0.690(4) 1 calc PR B 1
H6B H 0.1547 -0.0282 0.7695 0.047 Uiso 0.690(4) 1 calc PR B 1
C7 C -0.0480(4) -0.1263(3) 0.7436(2) 0.0417(10) Uani 0.690(4) 1 d PD B 1
H7A H -0.0159 -0.2040 0.7475 0.050 Uiso 0.690(4) 1 calc PR B 1
H7B H -0.0893 -0.1018 0.7868 0.050 Uiso 0.690(4) 1 calc PR B 1
C8 C -0.1602(6) -0.1489(5) 0.6822(3) 0.0669(17) Uani 0.690(4) 1 d PD B 1
H8A H -0.2374 -0.2127 0.6900 0.100 Uiso 0.690(4) 1 calc PR B 1
H8B H -0.1207 -0.1757 0.6395 0.100 Uiso 0.690(4) 1 calc PR B 1
H8C H -0.1933 -0.0725 0.6784 0.100 Uiso 0.690(4) 1 calc PR B 1
C6' C 0.0177(9) -0.0125(6) 0.6962(5) 0.0389(10) Uani 0.310(4) 1 d PD B 2
H6'1 H 0.0857 -0.0640 0.7061 0.047 Uiso 0.310(4) 1 calc PR B 2
H6'2 H 0.0212 0.0017 0.6477 0.047 Uiso 0.310(4) 1 calc PR B 2
C7' C -0.1298(9) -0.0773(8) 0.7089(6) 0.0417(10) Uani 0.310(4) 1 d PD B 2
H7'1 H -0.1995 -0.0359 0.6890 0.050 Uiso 0.310(4) 1 calc PR B 2
H7'2 H -0.1393 -0.0735 0.7590 0.050 Uiso 0.310(4) 1 calc PR B 2
C8' C -0.1518(18) -0.2136(8) 0.6737(9) 0.0669(17) Uani 0.310(4) 1 d PD B 2
H8'1 H -0.2450 -0.2560 0.6799 0.100 Uiso 0.310(4) 1 calc PR B 2
H8'2 H -0.0841 -0.2544 0.6948 0.100 Uiso 0.310(4) 1 calc PR B 2
H8'3 H -0.1400 -0.2163 0.6244 0.100 Uiso 0.310(4) 1 calc PR B 2
C9 C 0.3802(2) 0.4126(2) 0.73333(13) 0.0259(5) Uani 1 1 d . . .
H9A H 0.4410 0.3875 0.6980 0.031 Uiso 1 1 calc R B .
H9B H 0.3317 0.4732 0.7153 0.031 Uiso 1 1 calc R . .
C10 C 0.4737(3) 0.4797(2) 0.79852(13) 0.0266(6) Uani 1 1 d . B .
H10A H 0.5300 0.4235 0.8154 0.032 Uiso 1 1 calc R . .
H10B H 0.4156 0.5037 0.8354 0.032 Uiso 1 1 calc R . .
C11 C 0.5701(3) 0.5963(2) 0.78168(13) 0.0289(6) Uani 1 1 d . . .
H11A H 0.5130 0.6539 0.7672 0.035 Uiso 1 1 calc R B .
H11B H 0.6229 0.5722 0.7425 0.035 Uiso 1 1 calc R . .
C12 C 0.6733(3) 0.6639(2) 0.84422(14) 0.0352(7) Uani 1 1 d . B .
H12A H 0.7306 0.7368 0.8310 0.053 Uiso 1 1 calc R . .
H12B H 0.7322 0.6083 0.8579 0.053 Uiso 1 1 calc R . .
H12C H 0.6217 0.6890 0.8830 0.053 Uiso 1 1 calc R . .
C13 C 0.6516(3) 0.1856(2) 0.52424(13) 0.0260(5) Uani 1 1 d . . .
H13A H 0.5831 0.2083 0.5559 0.031 Uiso 1 1 calc R . .
H13B H 0.6083 0.1079 0.4943 0.031 Uiso 1 1 calc R . .
C14 C 0.7780(3) 0.1630(2) 0.56758(14) 0.0312(6) Uani 1 1 d . . .
H14A H 0.7480 0.0977 0.5950 0.047 Uiso 1 1 calc R . .
H14B H 0.8202 0.2388 0.5983 0.047 Uiso 1 1 calc R . .
H14C H 0.8455 0.1382 0.5367 0.047 Uiso 1 1 calc R . .
C15 C 0.7782(3) 0.2449(2) 0.42250(13) 0.0285(6) Uani 1 1 d . . .
H15A H 0.8655 0.2335 0.4456 0.034 Uiso 1 1 calc R . .
H15B H 0.7308 0.1638 0.3975 0.034 Uiso 1 1 calc R . .
C16 C 0.8130(4) 0.3331(3) 0.36952(17) 0.0577(10) Uani 1 1 d . . .
H16A H 0.8716 0.2992 0.3364 0.087 Uiso 1 1 calc R . .
H16B H 0.8619 0.4133 0.3934 0.087 Uiso 1 1 calc R . .
H16C H 0.7276 0.3428 0.3450 0.087 Uiso 1 1 calc R . .
C17 C 0.7626(3) 0.4100(2) 0.52151(14) 0.0306(6) Uani 1 1 d . . .
H17A H 0.7762 0.4741 0.4911 0.037 Uiso 1 1 calc R . .
H17B H 0.8549 0.3992 0.5387 0.037 Uiso 1 1 calc R . .
C18 C 0.6873(3) 0.4561(2) 0.58363(14) 0.0378(7) Uani 1 1 d . . .
H18A H 0.7418 0.5335 0.6082 0.057 Uiso 1 1 calc R . .
H18B H 0.6756 0.3945 0.6149 0.057 Uiso 1 1 calc R . .
H18C H 0.5966 0.4693 0.5672 0.057 Uiso 1 1 calc R . .
C19 C 0.5502(3) 0.3048(3) 0.44386(14) 0.0337(6) Uani 1 1 d . . .
H19A H 0.5029 0.2267 0.4168 0.051 Uiso 1 1 calc R . .
H19B H 0.5684 0.3673 0.4134 0.051 Uiso 1 1 calc R . .
H19C H 0.4918 0.3312 0.4793 0.051 Uiso 1 1 calc R . .
C20 C 0.7148(3) 0.0797(2) -0.03613(13) 0.0263(6) Uani 1 1 d . . .
H20A H 0.6931 0.0165 -0.0057 0.032 Uiso 1 1 calc R . .
H20B H 0.6262 0.0952 -0.0556 0.032 Uiso 1 1 calc R . .
C21 C 0.7929(3) 0.0283(3) -0.09576(15) 0.0384(7) Uani 1 1 d . . .
H21A H 0.7359 -0.0473 -0.1211 0.058 Uiso 1 1 calc R . .
H21B H 0.8795 0.0103 -0.0770 0.058 Uiso 1 1 calc R . .
H21C H 0.8128 0.0893 -0.1270 0.058 Uiso 1 1 calc R . .
C22 C 0.7005(3) 0.2488(2) 0.05997(13) 0.0289(6) Uani 1 1 d . . .
H22A H 0.6163 0.2610 0.0343 0.035 Uiso 1 1 calc R . .
H22B H 0.7485 0.3303 0.0842 0.035 Uiso 1 1 calc R . .
C23 C 0.6569(3) 0.1653(3) 0.11432(15) 0.0389(7) Uani 1 1 d . . .
H23A H 0.5972 0.2032 0.1451 0.058 Uiso 1 1 calc R . .
H23B H 0.7392 0.1545 0.1412 0.058 Uiso 1 1 calc R . .
H23C H 0.6067 0.0849 0.0911 0.058 Uiso 1 1 calc R . .
C24 C 0.8426(3) 0.3006(2) -0.03757(14) 0.0284(6) Uani 1 1 d . . .
H24A H 0.8895 0.3766 -0.0071 0.034 Uiso 1 1 calc R . .
H24B H 0.9111 0.2729 -0.0677 0.034 Uiso 1 1 calc R . .
C25 C 0.7252(3) 0.3318(3) -0.08311(15) 0.0389(7) Uani 1 1 d . . .
H25A H 0.7636 0.3956 -0.1100 0.058 Uiso 1 1 calc R . .
H25B H 0.6581 0.3617 -0.0538 0.058 Uiso 1 1 calc R . .
H25C H 0.6796 0.2578 -0.1145 0.058 Uiso 1 1 calc R . .
C26 C 0.9249(3) 0.1760(2) 0.04569(14) 0.0312(6) Uani 1 1 d . . .
H26A H 0.9840 0.1447 0.0120 0.047 Uiso 1 1 calc R . .
H26B H 0.8986 0.1152 0.0764 0.047 Uiso 1 1 calc R . .
H26C H 0.9752 0.2529 0.0729 0.047 Uiso 1 1 calc R . .
N1 N 0.6867(2) 0.28792(18) 0.47829(10) 0.0241(4) Uani 1 1 d . . .
N2 N 0.7949(2) 0.19996(17) 0.00784(10) 0.0220(4) Uani 1 1 d . . .
O1 O 0.10125(18) 0.37487(16) 0.80724(9) 0.0334(4) Uani 1 1 d . . .
O2 O 0.1490(2) 0.59045(17) 0.78557(10) 0.0412(5) Uani 1 1 d . . .
O3 O -0.00863(19) 0.52636(16) 0.87299(9) 0.0343(4) Uani 1 1 d . . .
O4 O 0.32771(17) 0.22559(15) 0.84499(8) 0.0258(4) Uani 1 1 d . . .
O5 O 0.39815(18) 0.17298(16) 0.95669(9) 0.0332(4) Uani 1 1 d . . .
O6 O 0.15039(18) 0.13356(16) 0.91659(9) 0.0337(4) Uani 1 1 d . . .
O7 O 0.34405(18) 0.11634(15) 0.69215(9) 0.0294(4) Uani 1 1 d . . .
O8 O 0.5951(2) 0.20271(17) 0.71043(11) 0.0445(5) Uani 1 1 d . . .
O9 O 0.50409(19) 0.00814(16) 0.63032(9) 0.0343(4) Uani 1 1 d . . .
O10 O 0.13483(17) 0.27151(16) 0.63341(9) 0.0291(4) Uani 1 1 d . . .
O11 O 0.08374(18) 0.31355(17) 0.51627(9) 0.0344(4) Uani 1 1 d . . .
O12 O 0.32573(18) 0.35581(16) 0.56677(9) 0.0322(4) Uani 1 1 d . . .
S1 S 0.04727(7) 0.49239(6) 0.80641(3) 0.02752(15) Uani 1 1 d . B .
S2 S 0.28722(6) 0.21140(6) 0.91709(3) 0.02421(14) Uani 1 1 d . B .
S3 S 0.48975(7) 0.09031(6) 0.69371(3) 0.02710(14) Uani 1 1 d . B .
S4 S 0.18704(6) 0.27925(6) 0.56318(3) 0.02560(14) Uani 1 1 d . B .
Sn Sn 0.227895(17) 0.253424(15) 0.742843(9) 0.02267(6) Uani 1 1 d . B .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S2 C2 H2A 109.5 . . ?
S2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S3 C3 H3A 109.5 . . ?
S3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
S3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S4 C4 H4A 109.5 . . ?
S4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6' C5 Sn 124.6(3) . . ?
C6 C5 Sn 115.26(19) . . ?
C6' C5 H5A 124.6 . . ?
C6 C5 H5A 108.5 . . ?
Sn C5 H5A 108.5 . . ?
C6' C5 H5B 71.8 . . ?
C6 C5 H5B 108.5 . . ?
Sn C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C7 C6 C5 114.9(3) . . ?
C7 C6 H6A 108.5 . . ?
C5 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C8 C7 C6 112.7(4) . . ?
C8 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C6' C7' 106.8(5) . . ?
C5 C6' H6'1 110.4 . . ?
C7' C6' H6'1 110.4 . . ?
C5 C6' H6'2 110.4 . . ?
C7' C6' H6'2 110.4 . . ?
H6'1 C6' H6'2 108.6 . . ?
C6' C7' C8' 107.8(9) . . ?
C6' C7' H7'1 110.1 . . ?
C8' C7' H7'1 110.1 . . ?
C6' C7' H7'2 110.1 . . ?
C8' C7' H7'2 110.1 . . ?
H7'1 C7' H7'2 108.5 . . ?
C7' C8' H8'1 109.5 . . ?
C7' C8' H8'2 109.5 . . ?
H8'1 C8' H8'2 109.5 . . ?
C7' C8' H8'3 109.5 . . ?
H8'1 C8' H8'3 109.5 . . ?
H8'2 C8' H8'3 109.5 . . ?
C10 C9 Sn 118.45(17) . . ?
C10 C9 H9A 107.7 . . ?
Sn C9 H9A 107.7 . . ?
C10 C9 H9B 107.7 . . ?
Sn C9 H9B 107.7 . . ?
H9A C9 H9B 107.1 . . ?
C9 C10 C11 110.3(2) . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 112.9(2) . . ?
C10 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 114.2(2) . . ?
C14 C13 H13A 108.7 . . ?
N1 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
N1 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N1 114.9(2) . . ?
C16 C15 H15A 108.5 . . ?
N1 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
N1 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C18 114.6(2) . . ?
N1 C17 H17A 108.6 . . ?
C18 C17 H17A 108.6 . . ?
N1 C17 H17B 108.6 . . ?
C18 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N2 114.2(2) . . ?
C21 C20 H20A 108.7 . . ?
N2 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
N2 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 C23 115.0(2) . . ?
N2 C22 H22A 108.5 . . ?
C23 C22 H22A 108.5 . . ?
N2 C22 H22B 108.5 . . ?
C23 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N2 114.5(2) . . ?
C25 C24 H24A 108.6 . . ?
N2 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
N2 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 N1 C17 110.29(19) . . ?
C19 N1 C15 109.54(19) . . ?
C17 N1 C15 109.72(19) . . ?
C19 N1 C13 107.15(19) . . ?
C17 N1 C13 111.25(19) . . ?
C15 N1 C13 108.85(18) . . ?
C26 N2 C22 110.24(19) . . ?
C26 N2 C20 110.28(18) . . ?
C22 N2 C20 109.01(19) . . ?
C26 N2 C24 107.12(19) . . ?
C22 N2 C24 108.56(18) . . ?
C20 N2 C24 111.61(19) . . ?
S1 O1 Sn 140.22(11) . . ?
S2 O4 Sn 138.38(10) . . ?
S3 O7 Sn 139.34(10) . . ?
S4 O10 Sn 136.46(10) . . ?
O2 S1 O3 114.51(11) . . ?
O2 S1 O1 112.29(12) . . ?
O3 S1 O1 109.63(11) . . ?
O2 S1 C1 106.97(14) . . ?
O3 S1 C1 108.35(14) . . ?
O1 S1 C1 104.49(13) . . ?
O6 S2 O5 114.60(11) . . ?
O6 S2 O4 112.25(10) . . ?
O5 S2 O4 109.93(11) . . ?
O6 S2 C2 107.19(13) . . ?
O5 S2 C2 106.99(12) . . ?
O4 S2 C2 105.27(12) . . ?
O8 S3 O9 116.01(12) . . ?
O8 S3 O7 112.43(11) . . ?
O9 S3 O7 109.33(10) . . ?
O8 S3 C3 107.44(14) . . ?
O9 S3 C3 106.89(13) . . ?
O7 S3 C3 103.88(13) . . ?
O12 S4 O11 114.36(11) . . ?
O12 S4 O10 112.56(10) . . ?
O11 S4 O10 110.69(11) . . ?
O12 S4 C4 106.78(13) . . ?
O11 S4 C4 107.05(12) . . ?
O10 S4 C4 104.70(13) . . ?
C9 Sn C5 170.09(10) . . ?
C9 Sn O7 95.47(9) . . ?
C5 Sn O7 91.13(9) . . ?
C9 Sn O4 93.96(8) . . ?
C5 Sn O4 93.76(9) . . ?
O7 Sn O4 87.08(6) . . ?
C9 Sn O1 90.83(9) . . ?
C5 Sn O1 83.44(9) . . ?
O7 Sn O1 171.35(6) . . ?
O4 Sn O1 86.56(6) . . ?
C9 Sn O10 86.30(8) . . ?
C5 Sn O10 86.48(9) . . ?
O7 Sn O10 88.49(6) . . ?
O4 Sn O10 175.57(6) . . ?
O1 Sn O10 97.86(6) . . ?
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
C1 S1 1.752(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 S2 1.763(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 S3 1.751(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 S4 1.761(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6' 1.510(3) . ?
C5 C6 1.546(3) . ?
C5 Sn 2.110(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.533(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.523(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C6' C7' 1.525(3) . ?
C6' H6'1 0.9700 . ?
C6' H6'2 0.9700 . ?
C7' C8' 1.525(3) . ?
C7' H7'1 0.9700 . ?
C7' H7'2 0.9700 . ?
C8' H8'1 0.9600 . ?
C8' H8'2 0.9600 . ?
C8' H8'3 0.9600 . ?
C9 C10 1.520(3) . ?
C9 Sn 2.106(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.524(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.532(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.520(3) . ?
C13 N1 1.524(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.510(4) . ?
C15 N1 1.513(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 N1 1.513(3) . ?
C17 C18 1.514(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N1 1.500(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.514(3) . ?
C20 N2 1.517(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N2 1.508(3) . ?
C22 C23 1.512(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.514(3) . ?
C24 N2 1.523(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 N2 1.503(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O1 S1 1.4784(18) . ?
O1 Sn 2.2680(18) . ?
O2 S1 1.437(2) . ?
O3 S1 1.4494(19) . ?
O4 S2 1.4854(17) . ?
O4 Sn 2.2256(17) . ?
O5 S2 1.4408(18) . ?
O6 S2 1.4392(19) . ?
O7 S3 1.4918(19) . ?
O7 Sn 2.1970(18) . ?
O8 S3 1.4346(19) . ?
O9 S3 1.4441(18) . ?
O10 S4 1.4791(18) . ?
O10 Sn 2.2927(17) . ?
O11 S4 1.4451(17) . ?
O12 S4 1.4418(18) . ?
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
C6' C5 C6 C7 -70.4(6) . . . . ?
Sn C5 C6 C7 174.9(3) . . . . ?
C5 C6 C7 C8 71.8(5) . . . . ?
C6 C5 C6' C7' 101.6(9) . . . . ?
Sn C5 C6' C7' -171.5(5) . . . . ?
C5 C6' C7' C8' -166.7(10) . . . . ?
Sn C9 C10 C11 -176.58(17) . . . . ?
C9 C10 C11 C12 -176.6(2) . . . . ?
C18 C17 N1 C19 64.9(3) . . . . ?
C18 C17 N1 C15 -174.4(2) . . . . ?
C18 C17 N1 C13 -53.9(3) . . . . ?
C16 C15 N1 C19 58.9(3) . . . . ?
C16 C15 N1 C17 -62.3(3) . . . . ?
C16 C15 N1 C13 175.8(2) . . . . ?
C14 C13 N1 C19 -175.7(2) . . . . ?
C14 C13 N1 C17 -55.1(3) . . . . ?
C14 C13 N1 C15 66.0(3) . . . . ?
C23 C22 N2 C26 -56.5(3) . . . . ?
C23 C22 N2 C20 64.6(3) . . . . ?
C23 C22 N2 C24 -173.6(2) . . . . ?
C21 C20 N2 C26 -65.0(3) . . . . ?
C21 C20 N2 C22 173.9(2) . . . . ?
C21 C20 N2 C24 54.0(3) . . . . ?
C25 C24 N2 C26 176.7(2) . . . . ?
C25 C24 N2 C22 -64.3(3) . . . . ?
C25 C24 N2 C20 55.9(3) . . . . ?
Sn O1 S1 O2 -41.9(2) . . . . ?
Sn O1 S1 O3 -170.34(15) . . . . ?
Sn O1 S1 C1 73.7(2) . . . . ?
Sn O4 S2 O6 40.69(18) . . . . ?
Sn O4 S2 O5 169.50(13) . . . . ?
Sn O4 S2 C2 -75.59(17) . . . . ?
Sn O7 S3 O8 -30.7(2) . . . . ?
Sn O7 S3 O9 -161.09(15) . . . . ?
Sn O7 S3 C3 85.10(19) . . . . ?
Sn O10 S4 O11 -169.18(13) . . . . ?
Sn O10 S4 C4 75.79(17) . . . . ?
C10 C9 Sn O7 -104.55(19) . . . . ?
C10 C9 Sn O4 -17.11(19) . . . . ?
C10 C9 Sn O1 69.50(19) . . . . ?
C10 C9 Sn O10 167.32(19) . . . . ?
C6' C5 Sn O7 -23.8(6) . . . . ?
C6 C5 Sn O7 17.8(2) . . . . ?
C6' C5 Sn O4 -110.9(6) . . . . ?
C6 C5 Sn O4 -69.3(3) . . . . ?
C6' C5 Sn O1 163.0(6) . . . . ?
C6 C5 Sn O1 -155.4(3) . . . . ?
C6' C5 Sn O10 64.6(6) . . . . ?
C6 C5 Sn O10 106.2(2) . . . . ?
S3 O7 Sn C9 45.22(18) . . . . ?
S3 O7 Sn C5 -142.19(18) . . . . ?
S3 O7 Sn O4 -48.49(16) . . . . ?
S3 O7 Sn O10 131.36(17) . . . . ?
S2 O4 Sn C9 126.56(16) . . . . ?
S2 O4 Sn C5 -47.21(16) . . . . ?
S2 O4 Sn O7 -138.15(15) . . . . ?
S2 O4 Sn O1 35.97(15) . . . . ?
S1 O1 Sn C9 46.87(18) . . . . ?
S1 O1 Sn C5 -125.03(19) . . . . ?
S1 O1 Sn O4 140.78(17) . . . . ?
S4 O10 Sn C9 53.98(16) . . . . ?
S4 O10 Sn C5 -132.82(16) . . . . ?
S4 O10 Sn O7 -41.60(15) . . . . ?
S4 O10 Sn O1 144.30(15) . . . . ?
