#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/29/7012957.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_7012957
loop_
_publ_author_name
'Chivers, Tristram'
'Clark, Timothy J.'
'Parvez, Masood'
'Schatte, Gabriele'
_publ_section_title
;
 Formation of a dimeric sulfito-bridged imidotin cubane by oxidation of
 (SnNBut)4 with SO2
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2107
_journal_paper_doi               10.1039/b302966b
_journal_year                    2003
_chemical_formula_sum            'C36 H80 N8 O7 S2 Sn8'
_chemical_formula_weight         1750.72
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL template'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.9426(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   26.1198(6)
_cell_length_b                   11.5613(3)
_cell_length_c                   10.1693(3)
_cell_measurement_reflns_used    6546
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.00
_cell_volume                     2952.80(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
' HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
' Cameron (WinGX v1.64-04), Ortep (SHELXTL-NT v5.1, Bruker)'
_computing_publication_material  'WinGX v1.64-05 (L. J. Farrugia)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (A. Altomare, et al.) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'KappaCCD (Nonius, FR540C)'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'Enraf Nonius FR590D, fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16507
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         3.25
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    3.440
_exptl_absorpt_correction_T_max  0.7947
_exptl_absorpt_correction_T_min  0.6829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.739
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         3828
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0353P)²+11.19P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                3213
_reflns_number_total             3828
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302966b.txt
_cod_data_source_block           t6
_cod_original_cell_volume        2952.80(13)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7012957
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.09111(5) 0.5000 0.16328(12) 0.01941(18) Uani 0.954(5) 2 d SP . 1
Sn2 Sn 0.19027(5) 0.35735(3) 0.36774(9) 0.02371(16) Uani 0.954(5) 1 d P . 1
Sn3 Sn 0.20461(5) 0.5000 0.09330(11) 0.02492(18) Uani 0.954(5) 2 d SP . 1
Sn1' Sn 0.0750(7) 0.5000 0.1267(18) 0.013(3) Uiso 0.046(5) 2 d SP . 2
Sn2' Sn 0.1734(7) 0.3564(6) 0.3403(12) 0.013(2) Uiso 0.046(5) 1 d P . 2
Sn3' Sn 0.1886(7) 0.5000 0.0632(15) 0.017(3) Uiso 0.046(5) 2 d SP . 2
S1 S -0.01433(5) 0.5000 0.18485(14) 0.0279(3) Uani 1 2 d S . .
O1 O -0.05904(14) 0.5000 0.0544(4) 0.0302(9) Uani 1 2 d S . .
O2 O 0.02359(10) 0.3989(3) 0.1766(3) 0.0303(6) Uani 1 1 d . . .
N1 N 0.14824(12) 0.3741(3) 0.1446(3) 0.0239(7) Uani 1 1 d . . .
N2 N 0.13475(18) 0.5000 0.3774(4) 0.0237(9) Uani 1 2 d S . .
N3 N 0.23678(18) 0.5000 0.3161(5) 0.0252(9) Uani 1 2 d S . .
C1 C 0.13848(17) 0.2604(4) 0.0692(4) 0.0331(9) Uani 1 1 d . . .
C2 C 0.0979(2) 0.1895(4) 0.1179(6) 0.0569(15) Uani 1 1 d . . .
H2A H 0.1104 0.1795 0.2173 0.085 Uiso 1 1 calc R . .
H2B H 0.0936 0.1135 0.0735 0.085 Uiso 1 1 calc R . .
H2C H 0.0636 0.2299 0.0942 0.085 Uiso 1 1 calc R . .
C3 C 0.1193(3) 0.2763(5) -0.0840(5) 0.0625(16) Uani 1 1 d . . .
H3A H 0.1452 0.3228 -0.1148 0.094 Uiso 1 1 calc R . .
H3B H 0.0848 0.3160 -0.1077 0.094 Uiso 1 1 calc R . .
H3C H 0.1154 0.2006 -0.1289 0.094 Uiso 1 1 calc R . .
C4 C 0.1908(2) 0.1934(4) 0.1002(5) 0.0446(11) Uani 1 1 d . . .
H4A H 0.2042 0.1808 0.1990 0.067 Uiso 1 1 calc R . .
H4B H 0.2170 0.2378 0.0682 0.067 Uiso 1 1 calc R . .
H4C H 0.1848 0.1186 0.0532 0.067 Uiso 1 1 calc R . .
C5 C 0.1143(2) 0.5000 0.5041(6) 0.0302(12) Uani 1 2 d S . .
C6 C 0.08165(18) 0.6092(4) 0.5085(4) 0.0363(10) Uani 1 1 d . . .
H6A H 0.1033 0.6777 0.5050 0.054 Uiso 1 1 calc R . .
H6B H 0.0707 0.6100 0.5933 0.054 Uiso 1 1 calc R . .
H6C H 0.0500 0.6096 0.4299 0.054 Uiso 1 1 calc R . .
C7 C 0.1621(3) 0.5000 0.6322(6) 0.0389(14) Uani 1 2 d S . .
H7A H 0.1837 0.5693 0.6321 0.058 Uiso 0.50 1 calc PR . .
H7B H 0.1838 0.4308 0.6320 0.058 Uiso 0.50 1 calc PR . .
H7C H 0.1493 0.4999 0.7141 0.058 Uiso 1 2 calc SR . .
C8 C 0.2958(2) 0.5000 0.3751(6) 0.0322(13) Uani 1 2 d S . .
C9 C 0.3100(2) 0.5000 0.5305(6) 0.0372(14) Uani 1 2 d S . .
H9A H 0.2950 0.5689 0.5619 0.056 Uiso 0.50 1 calc PR . .
H9B H 0.3488 0.5005 0.5679 0.056 Uiso 1 2 calc SR . .
H9C H 0.2954 0.4305 0.5619 0.056 Uiso 0.50 1 calc PR . .
C10 C 0.31916(18) 0.3925(5) 0.3279(5) 0.0429(11) Uani 1 1 d . . .
H10A H 0.3040 0.3234 0.3587 0.064 Uiso 1 1 calc R . .
H10B H 0.3579 0.3923 0.3667 0.064 Uiso 1 1 calc R . .
H10C H 0.3106 0.3923 0.2278 0.064 Uiso 1 1 calc R . .
O1S O 0.0167(10) 0.0000 0.785(2) 0.190(7) Uiso 0.50 2 d SPD . .
C1S C 0.0054(10) -0.1002(4) 0.699(2) 0.190(7) Uiso 0.50 1 d PD . .
H1S1 H -0.0112 -0.1610 0.7422 0.228 Uiso 0.50 1 calc PR . .
H1S2 H 0.0387 -0.1316 0.6845 0.228 Uiso 0.50 1 calc PR . .
C2S C -0.0313(10) -0.0645(4) 0.567(2) 0.190(7) Uiso 0.50 1 d PD . .
H2S1 H -0.0676 -0.0944 0.5588 0.228 Uiso 0.50 1 calc PR . .
H2S2 H -0.0190 -0.0944 0.4901 0.228 Uiso 0.50 1 calc PR . .
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'
Sn Sn -0.6537 1.4246 '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'
O O 0.0106 0.0060 '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
N1 Sn1 N1 86.23(17) . 6_565 ?
N1 Sn1 O1 89.58(11) . 5_565 ?
N1 Sn1 O1 89.58(11) 6_565 5_565 ?
N1 Sn1 O2 169.60(12) . 6_565 ?
N1 Sn1 O2 103.93(12) 6_565 6_565 ?
O1 Sn1 O2 88.30(12) 5_565 6_565 ?
N1 Sn1 O2 103.93(12) . . ?
N1 Sn1 O2 169.60(12) 6_565 . ?
O1 Sn1 O2 88.30(12) 5_565 . ?
O2 Sn1 O2 65.84(16) 6_565 . ?
N1 Sn1 N2 84.34(13) . . ?
N1 Sn1 N2 84.34(13) 6_565 . ?
O1 Sn1 N2 171.66(15) 5_565 . ?
O2 Sn1 N2 98.69(12) 6_565 . ?
O2 Sn1 N2 98.69(12) . . ?
N1 Sn1 S1 136.83(9) . . ?
N1 Sn1 S1 136.83(9) 6_565 . ?
O1 Sn1 S1 88.12(11) 5_565 . ?
O2 Sn1 S1 32.92(8) 6_565 . ?
O2 Sn1 S1 32.92(8) . . ?
N2 Sn1 S1 100.22(12) . . ?
N1 Sn1 Sn3 43.39(9) . . ?
N1 Sn1 Sn3 43.39(9) 6_565 . ?
O1 Sn1 Sn3 83.94(10) 5_565 . ?
O2 Sn1 Sn3 146.21(8) 6_565 . ?
O2 Sn1 Sn3 146.21(8) . . ?
N2 Sn1 Sn3 87.72(12) . . ?
S1 Sn1 Sn3 172.07(4) . . ?
N1 Sn1 Sn2 87.12(9) . 6_565 ?
N1 Sn1 Sn2 42.57(9) 6_565 6_565 ?
O1 Sn1 Sn2 132.14(7) 5_565 6_565 ?
O2 Sn1 Sn2 101.82(8) 6_565 6_565 ?
O2 Sn1 Sn2 138.63(8) . 6_565 ?
N2 Sn1 Sn2 42.01(8) . 6_565 ?
S1 Sn1 Sn2 124.57(3) . 6_565 ?
Sn3 Sn1 Sn2 61.846(14) . 6_565 ?
N1 Sn1 Sn2 42.57(9) . . ?
N1 Sn1 Sn2 87.12(9) 6_565 . ?
O1 Sn1 Sn2 132.14(7) 5_565 . ?
O2 Sn1 Sn2 138.63(8) 6_565 . ?
O2 Sn1 Sn2 101.82(8) . . ?
N2 Sn1 Sn2 42.01(8) . . ?
S1 Sn1 Sn2 124.57(3) . . ?
Sn3 Sn1 Sn2 61.846(14) . . ?
Sn2 Sn1 Sn2 60.265(17) 6_565 . ?
N3 Sn2 N2 82.16(12) . . ?
N3 Sn2 N1 80.93(14) . . ?
N2 Sn2 N1 80.58(14) . . ?
N3 Sn2 Sn1 82.14(11) . . ?
N2 Sn2 Sn1 40.78(12) . . ?
N1 Sn2 Sn1 40.02(8) . . ?
N3 Sn2 Sn2 41.32(9) . 6_565 ?
N2 Sn2 Sn2 41.91(9) . 6_565 ?
N1 Sn2 Sn2 85.05(8) . 6_565 ?
Sn1 Sn2 Sn2 59.868(8) . 6_565 ?
N3 Sn3 N1 81.28(12) . . ?
N3 Sn3 N1 81.28(12) . 6_565 ?
N1 Sn3 N1 81.43(16) . 6_565 ?
N3 Sn3 Sn1 83.50(12) . . ?
N1 Sn3 Sn1 40.97(8) . . ?
N1 Sn3 Sn1 40.97(8) 6_565 . ?
O1 Sn1' O2 106.7(9) 5_565 6_565 ?
O1 Sn1' O2 106.7(9) 5_565 . ?
O2 Sn1' O2 73.6(5) 6_565 . ?
O1 Sn1' N1 92.0(4) 5_565 6_565 ?
O2 Sn1' N1 102.2(3) 6_565 6_565 ?
O2 Sn1' N1 161.3(10) . 6_565 ?
O1 Sn1' N1 92.0(4) 5_565 . ?
O2 Sn1' N1 161.3(10) 6_565 . ?
O2 Sn1' N1 102.2(3) . . ?
N1 Sn1' N1 75.8(5) 6_565 . ?
O1 Sn1' S1 105.7(9) 5_565 . ?
O2 Sn1' S1 37.1(2) 6_565 . ?
O2 Sn1' S1 37.1(2) . . ?
N1 Sn1' S1 138.5(2) 6_565 . ?
N1 Sn1' S1 138.5(2) . . ?
O1 Sn1' N2 157.9(8) 5_565 . ?
O2 Sn1' N2 90.9(5) 6_565 . ?
O2 Sn1' N2 90.9(5) . . ?
N1 Sn1' N2 70.8(5) 6_565 . ?
N1 Sn1' N2 70.8(5) . . ?
S1 Sn1' N2 96.5(4) . . ?
O1 Sn1' Sn3' 76.0(5) 5_565 . ?
O2 Sn1' Sn3' 142.6(3) 6_565 . ?
O2 Sn1' Sn3' 142.6(3) . . ?
N1 Sn1' Sn3' 40.86(19) 6_565 . ?
N1 Sn1' Sn3' 40.86(19) . . ?
S1 Sn1' Sn3' 178.3(6) . . ?
N2 Sn1' Sn3' 81.9(4) . . ?
N1 Sn2' N2 93.4(6) . . ?
N1 Sn2' N3 82.5(3) . . ?
N2 Sn2' N3 81.2(3) . . ?
N1 Sn3' N1 87.9(5) . 6_565 ?
N1 Sn3' N3 76.3(4) . . ?
N1 Sn3' N3 76.3(4) 6_565 . ?
N1 Sn3' Sn1' 47.7(4) . . ?
N1 Sn3' Sn1' 47.7(4) 6_565 . ?
N3 Sn3' Sn1' 91.4(5) . . ?
O1 S1 O2 107.73(15) . 6_565 ?
O1 S1 O2 107.73(14) . . ?
O2 S1 O2 98.0(2) 6_565 . ?
O1 S1 Sn1' 109.4(5) . . ?
O2 S1 Sn1' 49.51(12) 6_565 . ?
O2 S1 Sn1' 49.51(12) . . ?
O1 S1 Sn1 117.91(16) . . ?
O2 S1 Sn1 48.99(10) 6_565 . ?
O2 S1 Sn1 48.99(10) . . ?
Sn1' S1 Sn1 8.6(4) . . ?
S1 O1 Sn1' 145.0(6) . 5_565 ?
S1 O1 Sn1 154.0(2) . 5_565 ?
Sn1' O1 Sn1 9.0(5) 5_565 5_565 ?
S1 O2 Sn1' 93.3(3) . . ?
S1 O2 Sn1 98.09(14) . . ?
Sn1' O2 Sn1 12.2(6) . . ?
C1 N1 Sn2' 113.3(3) . . ?
C1 N1 Sn3' 115.9(4) . . ?
Sn2' N1 Sn3' 114.5(8) . . ?
C1 N1 Sn1 128.1(2) . . ?
Sn2' N1 Sn1 91.6(4) . . ?
Sn3' N1 Sn1 90.1(3) . . ?
C1 N1 Sn3 118.7(2) . . ?
Sn2' N1 Sn3 104.5(4) . . ?
Sn3' N1 Sn3 11.2(5) . . ?
Sn1 N1 Sn3 95.64(13) . . ?
C1 N1 Sn2 114.0(2) . . ?
Sn2' N1 Sn2 9.0(4) . . ?
Sn3' N1 Sn2 107.4(5) . . ?
Sn1 N1 Sn2 97.42(12) . . ?
Sn3 N1 Sn2 97.00(13) . . ?
C1 N1 Sn1' 118.4(5) . . ?
Sn2' N1 Sn1' 100.6(3) . . ?
Sn3' N1 Sn1' 91.5(4) . . ?
Sn1 N1 Sn1' 10.6(4) . . ?
Sn3 N1 Sn1' 98.7(2) . . ?
Sn2 N1 Sn1' 106.9(4) . . ?
C5 N2 Sn2' 117.7(3) . . ?
C5 N2 Sn2' 117.7(3) . 6_565 ?
Sn2' N2 Sn2' 109.6(6) . 6_565 ?
C5 N2 Sn1 129.9(3) . . ?
Sn2' N2 Sn1 87.9(4) . . ?
Sn2' N2 Sn1 87.9(4) 6_565 . ?
C5 N2 Sn2 115.0(2) . . ?
Sn2' N2 Sn2 11.2(5) . . ?
Sn2' N2 Sn2 103.6(4) 6_565 . ?
Sn1 N2 Sn2 97.21(14) . . ?
C5 N2 Sn2 115.0(2) . 6_565 ?
Sn2' N2 Sn2 103.6(4) . 6_565 ?
Sn2' N2 Sn2 11.2(5) 6_565 6_565 ?
Sn1 N2 Sn2 97.21(14) . 6_565 ?
Sn2 N2 Sn2 96.18(17) . 6_565 ?
C5 N2 Sn1' 125.1(4) . . ?
Sn2' N2 Sn1' 90.7(4) . . ?
Sn2' N2 Sn1' 90.7(4) 6_565 . ?
Sn1 N2 Sn1' 4.8(3) . . ?
Sn2 N2 Sn1' 100.4(2) . . ?
Sn2 N2 Sn1' 100.4(2) 6_565 . ?
C8 N3 Sn3 118.5(3) . . ?
C8 N3 Sn2 118.8(2) . 6_565 ?
Sn3 N3 Sn2 99.63(15) . 6_565 ?
C8 N3 Sn2 118.8(2) . . ?
Sn3 N3 Sn2 99.63(15) . . ?
Sn2 N3 Sn2 97.35(17) 6_565 . ?
C8 N3 Sn2' 128.5(4) . 6_565 ?
Sn3 N3 Sn2' 91.5(4) . 6_565 ?
Sn2 N3 Sn2' 10.0(4) 6_565 6_565 ?
Sn2 N3 Sn2' 93.0(3) . 6_565 ?
C8 N3 Sn2' 128.5(4) . . ?
Sn3 N3 Sn2' 91.5(4) . . ?
Sn2 N3 Sn2' 93.0(3) 6_565 . ?
Sn2 N3 Sn2' 10.0(4) . . ?
Sn2' N3 Sn2' 87.3(6) 6_565 . ?
C8 N3 Sn3' 125.3(5) . . ?
Sn3 N3 Sn3' 6.8(3) . . ?
Sn2 N3 Sn3' 95.2(3) 6_565 . ?
Sn2 N3 Sn3' 95.2(3) . . ?
Sn2' N3 Sn3' 86.6(5) 6_565 . ?
Sn2' N3 Sn3' 86.6(5) . . ?
N1 C1 C3 112.3(4) . . ?
N1 C1 C4 108.7(3) . . ?
C3 C1 C4 107.4(4) . . ?
N1 C1 C2 109.8(3) . . ?
C3 C1 C2 109.7(4) . . ?
C4 C1 C2 108.9(4) . . ?
N2 C5 C6 110.6(3) . 6_565 ?
N2 C5 C6 110.6(3) . . ?
C6 C5 C6 111.0(5) 6_565 . ?
N2 C5 C7 109.0(5) . . ?
C6 C5 C7 107.8(3) 6_565 . ?
C6 C5 C7 107.8(3) . . ?
N3 C8 C10 109.4(3) . 6_565 ?
N3 C8 C10 109.4(3) . . ?
C10 C8 C10 109.8(5) 6_565 . ?
N3 C8 C9 110.3(5) . . ?
C10 C8 C9 108.9(3) 6_565 . ?
C10 C8 C9 108.9(3) . . ?
C1S O1S C1S 108.1(9) . 6 ?
O1S C1S C2S 107.4(7) . . ?
C1S C2S C2S 106.3(3) . 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
Sn1 N1 2.130(3) . ?
Sn1 N1 2.130(3) 6_565 ?
Sn1 O1 2.141(4) 5_565 ?
Sn1 O2 2.151(3) 6_565 ?
Sn1 O2 2.151(3) . ?
Sn1 N2 2.163(5) . ?
Sn1 S1 2.8223(16) . ?
Sn1 Sn3 3.2332(7) . ?
Sn1 Sn2 3.2853(6) 6_565 ?
Sn1 Sn2 3.2853(6) . ?
Sn2 N3 2.196(3) . ?
Sn2 N2 2.216(3) . ?
Sn2 N1 2.241(3) . ?
Sn2 Sn2 3.2984(7) 6_565 ?
Sn3 N3 2.189(5) . ?
Sn3 N1 2.232(3) . ?
Sn3 N1 2.232(3) 6_565 ?
Sn1' O1 1.772(17) 5_565 ?
Sn1' O2 1.951(10) 6_565 ?
Sn1' O2 1.951(10) . ?
Sn1' N1 2.370(14) 6_565 ?
Sn1' N1 2.370(14) . ?
Sn1' S1 2.561(13) . ?
Sn1' N2 2.60(2) . ?
Sn1' Sn3' 3.205(14) . ?
Sn2' N1 1.927(13) . ?
Sn2' N2 2.031(10) . ?
Sn2' N3 2.405(12) . ?
Sn3' N1 2.097(10) . ?
Sn3' N1 2.097(10) 6_565 ?
Sn3' N3 2.533(17) . ?
S1 O1 1.508(4) . ?
S1 O2 1.549(3) 6_565 ?
S1 O2 1.549(3) . ?
O1 Sn1' 1.772(17) 5_565 ?
O1 Sn1 2.141(4) 5_565 ?
N1 C1 1.508(5) . ?
N2 C5 1.523(7) . ?
N2 Sn2' 2.031(10) 6_565 ?
N2 Sn2 2.216(3) 6_565 ?
N3 C8 1.494(7) . ?
N3 Sn2 2.196(3) 6_565 ?
N3 Sn2' 2.405(12) 6_565 ?
C1 C3 1.511(7) . ?
C1 C4 1.526(6) . ?
C1 C2 1.527(6) . ?
C5 C6 1.531(5) 6_565 ?
C5 C6 1.531(5) . ?
C5 C7 1.536(8) . ?
C8 C10 1.519(6) 6_565 ?
C8 C10 1.519(6) . ?
C8 C9 1.521(9) . ?
O1S C1S 1.431(8) . ?
O1S C1S 1.431(8) 6 ?
C1S C2S 1.476(8) . ?
C2S C2S 1.491(9) 6 ?
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
N1 Sn1 Sn2 N3 85.23(16) . . . . ?
N1 Sn1 Sn2 N3 -2.34(13) 6_565 . . . ?
O1 Sn1 Sn2 N3 84.48(13) 5_565 . . . ?
O2 Sn1 Sn2 N3 -110.25(16) 6_565 . . . ?
O2 Sn1 Sn2 N3 -176.97(13) . . . . ?
N2 Sn1 Sn2 N3 -87.08(17) . . . . ?
S1 Sn1 Sn2 N3 -150.78(10) . . . . ?
Sn3 Sn1 Sn2 N3 34.70(10) . . . . ?
Sn2 Sn1 Sn2 N3 -37.20(10) 6_565 . . . ?
N1 Sn1 Sn2 N2 172.30(18) . . . . ?
N1 Sn1 Sn2 N2 84.74(16) 6_565 . . . ?
O1 Sn1 Sn2 N2 171.56(16) 5_565 . . . ?
O2 Sn1 Sn2 N2 -23.17(17) 6_565 . . . ?
O2 Sn1 Sn2 N2 -89.89(15) . . . . ?
S1 Sn1 Sn2 N2 -63.70(13) . . . . ?
Sn3 Sn1 Sn2 N2 121.78(13) . . . . ?
Sn2 Sn1 Sn2 N2 49.88(13) 6_565 . . . ?
N1 Sn1 Sn2 N1 -87.56(19) 6_565 . . . ?
O1 Sn1 Sn2 N1 -0.74(15) 5_565 . . . ?
O2 Sn1 Sn2 N1 164.53(18) 6_565 . . . ?
O2 Sn1 Sn2 N1 97.80(15) . . . . ?
N2 Sn1 Sn2 N1 -172.30(18) . . . . ?
S1 Sn1 Sn2 N1 124.00(13) . . . . ?
Sn3 Sn1 Sn2 N1 -50.53(13) . . . . ?
Sn2 Sn1 Sn2 N1 -122.43(13) 6_565 . . . ?
N1 Sn1 Sn2 Sn2 122.43(13) . . . 6_565 ?
N1 Sn1 Sn2 Sn2 34.87(8) 6_565 . . 6_565 ?
O1 Sn1 Sn2 Sn2 121.68(9) 5_565 . . 6_565 ?
O2 Sn1 Sn2 Sn2 -73.04(12) 6_565 . . 6_565 ?
O2 Sn1 Sn2 Sn2 -139.77(8) . . . 6_565 ?
N2 Sn1 Sn2 Sn2 -49.88(13) . . . 6_565 ?
S1 Sn1 Sn2 Sn2 -113.57(3) . . . 6_565 ?
Sn3 Sn1 Sn2 Sn2 71.903(10) . . . 6_565 ?
N1 Sn1 Sn3 N3 -84.18(13) . . . . ?
N1 Sn1 Sn3 N3 84.18(13) 6_565 . . . ?
O1 Sn1 Sn3 N3 180.0 5_565 . . . ?
O2 Sn1 Sn3 N3 102.25(15) 6_565 . . . ?
O2 Sn1 Sn3 N3 -102.25(15) . . . . ?
N2 Sn1 Sn3 N3 0.0 . . . . ?
S1 Sn1 Sn3 N3 180.0 . . . . ?
Sn2 Sn1 Sn3 N3 34.706(9) 6_565 . . . ?
Sn2 Sn1 Sn3 N3 -34.706(9) . . . . ?
N1 Sn1 Sn3 N1 168.4(3) 6_565 . . . ?
O1 Sn1 Sn3 N1 -95.82(13) 5_565 . . . ?
O2 Sn1 Sn3 N1 -173.6(2) 6_565 . . . ?
O2 Sn1 Sn3 N1 -18.07(18) . . . . ?
N2 Sn1 Sn3 N1 84.18(13) . . . . ?
S1 Sn1 Sn3 N1 -95.82(13) . . . . ?
Sn2 Sn1 Sn3 N1 118.88(13) 6_565 . . . ?
Sn2 Sn1 Sn3 N1 49.47(13) . . . . ?
N1 Sn1 Sn3 N1 -168.4(3) . . . 6_565 ?
O1 Sn1 Sn3 N1 95.82(13) 5_565 . . 6_565 ?
O2 Sn1 Sn3 N1 18.07(18) 6_565 . . 6_565 ?
O2 Sn1 Sn3 N1 173.6(2) . . . 6_565 ?
N2 Sn1 Sn3 N1 -84.18(13) . . . 6_565 ?
S1 Sn1 Sn3 N1 95.82(13) . . . 6_565 ?
Sn2 Sn1 Sn3 N1 -49.47(13) 6_565 . . 6_565 ?
Sn2 Sn1 Sn3 N1 -118.88(13) . . . 6_565 ?
O1 Sn1' Sn3' N1 -110.1(6) 5_565 . . . ?
O2 Sn1' Sn3' N1 150.6(16) 6_565 . . . ?
O2 Sn1' Sn3' N1 -10.8(8) . . . . ?
N1 Sn1' Sn3' N1 139.8(11) 6_565 . . . ?
S1 Sn1' Sn3' N1 69.9(6) . . . . ?
N2 Sn1' Sn3' N1 69.9(6) . . . . ?
O1 Sn1' Sn3' N1 110.1(6) 5_565 . . 6_565 ?
O2 Sn1' Sn3' N1 10.8(8) 6_565 . . 6_565 ?
O2 Sn1' Sn3' N1 -150.6(16) . . . 6_565 ?
N1 Sn1' Sn3' N1 -139.8(11) . . . 6_565 ?
S1 Sn1' Sn3' N1 -69.9(6) . . . 6_565 ?
N2 Sn1' Sn3' N1 -69.9(6) . . . 6_565 ?
O1 Sn1' Sn3' N3 180.0 5_565 . . . ?
O2 Sn1' Sn3' N3 80.7(11) 6_565 . . . ?
O2 Sn1' Sn3' N3 -80.7(11) . . . . ?
N1 Sn1' Sn3' N3 69.9(6) 6_565 . . . ?
N1 Sn1' Sn3' N3 -69.9(6) . . . . ?
S1 Sn1' Sn3' N3 0.000(19) . . . . ?
N2 Sn1' Sn3' N3 0.000(1) . . . . ?
O1 Sn1' S1 O1 0.0 5_565 . . . ?
O2 Sn1' S1 O1 97.1(4) 6_565 . . . ?
O2 Sn1' S1 O1 -97.1(4) . . . . ?
N1 Sn1' S1 O1 111.9(11) 6_565 . . . ?
N1 Sn1' S1 O1 -111.9(11) . . . . ?
N2 Sn1' S1 O1 180.000(1) . . . . ?
Sn3' Sn1' S1 O1 180.000(3) . . . . ?
O1 Sn1' S1 O2 -97.1(4) 5_565 . . 6_565 ?
O2 Sn1' S1 O2 165.7(8) . . . 6_565 ?
N1 Sn1' S1 O2 14.7(8) 6_565 . . 6_565 ?
N1 Sn1' S1 O2 151.0(15) . . . 6_565 ?
N2 Sn1' S1 O2 82.9(4) . . . 6_565 ?
Sn3' Sn1' S1 O2 82.9(4) . . . 6_565 ?
O1 Sn1' S1 O2 97.1(4) 5_565 . . . ?
O2 Sn1' S1 O2 -165.7(8) 6_565 . . . ?
N1 Sn1' S1 O2 -151.0(15) 6_565 . . . ?
N1 Sn1' S1 O2 -14.7(8) . . . . ?
N2 Sn1' S1 O2 -82.9(4) . . . . ?
Sn3' Sn1' S1 O2 -82.8(4) . . . . ?
O1 Sn1' S1 Sn1 180.0 5_565 . . . ?
O2 Sn1' S1 Sn1 -82.9(4) 6_565 . . . ?
O2 Sn1' S1 Sn1 82.9(4) . . . . ?
N1 Sn1' S1 Sn1 -68.1(11) 6_565 . . . ?
N1 Sn1' S1 Sn1 68.1(11) . . . . ?
N2 Sn1' S1 Sn1 0.0 . . . . ?
Sn3' Sn1' S1 Sn1 0.000(3) . . . . ?
N1 Sn1 S1 O1 -87.38(14) . . . . ?
N1 Sn1 S1 O1 87.38(15) 6_565 . . . ?
O1 Sn1 S1 O1 0.0 5_565 . . . ?
O2 Sn1 S1 O1 89.78(14) 6_565 . . . ?
O2 Sn1 S1 O1 -89.78(14) . . . . ?
N2 Sn1 S1 O1 180.0 . . . . ?
Sn3 Sn1 S1 O1 0.0 . . . . ?
Sn2 Sn1 S1 O1 142.44(2) 6_565 . . . ?
Sn2 Sn1 S1 O1 -142.44(2) . . . . ?
N1 Sn1 S1 O2 -177.2(2) . . . 6_565 ?
N1 Sn1 S1 O2 -2.4(2) 6_565 . . 6_565 ?
O1 Sn1 S1 O2 -89.78(14) 5_565 . . 6_565 ?
O2 Sn1 S1 O2 -179.6(3) . . . 6_565 ?
N2 Sn1 S1 O2 90.22(14) . . . 6_565 ?
Sn3 Sn1 S1 O2 -89.78(14) . . . 6_565 ?
Sn2 Sn1 S1 O2 52.66(14) 6_565 . . 6_565 ?
Sn2 Sn1 S1 O2 127.79(14) . . . 6_565 ?
N1 Sn1 S1 O2 2.4(2) . . . . ?
N1 Sn1 S1 O2 177.2(2) 6_565 . . . ?
O1 Sn1 S1 O2 89.78(14) 5_565 . . . ?
O2 Sn1 S1 O2 179.6(3) 6_565 . . . ?
N2 Sn1 S1 O2 -90.22(14) . . . . ?
Sn3 Sn1 S1 O2 89.78(14) . . . . ?
Sn2 Sn1 S1 O2 -127.79(14) 6_565 . . . ?
Sn2 Sn1 S1 O2 -52.66(14) . . . . ?
N1 Sn1 S1 Sn1' -87.38(14) . . . . ?
N1 Sn1 S1 Sn1' 87.38(15) 6_565 . . . ?
O1 Sn1 S1 Sn1' 0.000(2) 5_565 . . . ?
O2 Sn1 S1 Sn1' 89.78(14) 6_565 . . . ?
O2 Sn1 S1 Sn1' -89.78(14) . . . . ?
N2 Sn1 S1 Sn1' 180.000(2) . . . . ?
Sn3 Sn1 S1 Sn1' 0.000(2) . . . . ?
Sn2 Sn1 S1 Sn1' 142.44(2) 6_565 . . . ?
Sn2 Sn1 S1 Sn1' -142.438(19) . . . . ?
O2 S1 O1 Sn1' 52.39(12) 6_565 . . 5_565 ?
O2 S1 O1 Sn1' -52.39(12) . . . 5_565 ?
Sn1' S1 O1 Sn1' 0.0 . . . 5_565 ?
Sn1 S1 O1 Sn1' 0.0 . . . 5_565 ?
O2 S1 O1 Sn1 52.39(12) 6_565 . . 5_565 ?
O2 S1 O1 Sn1 -52.39(12) . . . 5_565 ?
Sn1' S1 O1 Sn1 0.0 . . . 5_565 ?
Sn1 S1 O1 Sn1 0.0 . . . 5_565 ?
O1 S1 O2 Sn1' 100.6(6) . . . . ?
O2 S1 O2 Sn1' -10.9(6) 6_565 . . . ?
Sn1 S1 O2 Sn1' -11.3(5) . . . . ?
O1 S1 O2 Sn1 111.92(16) . . . . ?
O2 S1 O2 Sn1 0.3(2) 6_565 . . . ?
Sn1' S1 O2 Sn1 11.3(5) . . . . ?
O1 Sn1' O2 S1 -94.0(4) 5_565 . . . ?
O2 Sn1' O2 S1 8.9(5) 6_565 . . . ?
N1 Sn1' O2 S1 88.4(16) 6_565 . . . ?
N1 Sn1' O2 S1 170.1(5) . . . . ?
N2 Sn1' O2 S1 99.6(2) . . . . ?
Sn3' Sn1' O2 S1 177.3(10) . . . . ?
O1 Sn1' O2 Sn1 152.5(11) 5_565 . . . ?
O2 Sn1' O2 Sn1 -104.5(10) 6_565 . . . ?
N1 Sn1' O2 Sn1 -25.0(14) 6_565 . . . ?
N1 Sn1' O2 Sn1 56.7(9) . . . . ?
S1 Sn1' O2 Sn1 -113.4(8) . . . . ?
N2 Sn1' O2 Sn1 -13.8(7) . . . . ?
Sn3' Sn1' O2 Sn1 63.8(11) . . . . ?
N1 Sn1 O2 S1 -178.31(14) . . . . ?
N1 Sn1 O2 S1 -10.8(8) 6_565 . . . ?
O1 Sn1 O2 S1 -89.17(13) 5_565 . . . ?
O2 Sn1 O2 S1 -0.27(17) 6_565 . . . ?
N2 Sn1 O2 S1 95.41(14) . . . . ?
Sn3 Sn1 O2 S1 -165.63(8) . . . . ?
Sn2 Sn1 O2 S1 79.96(16) 6_565 . . . ?
Sn2 Sn1 O2 S1 138.02(11) . . . . ?
N1 Sn1 O2 Sn1' -110.6(9) . . . . ?
N1 Sn1 O2 Sn1' 56.9(11) 6_565 . . . ?
O1 Sn1 O2 Sn1' -21.5(9) 5_565 . . . ?
O2 Sn1 O2 Sn1' 67.4(9) 6_565 . . . ?
N2 Sn1 O2 Sn1' 163.1(9) . . . . ?
S1 Sn1 O2 Sn1' 67.7(9) . . . . ?
Sn3 Sn1 O2 Sn1' -97.9(9) . . . . ?
Sn2 Sn1 O2 Sn1' 147.7(9) 6_565 . . . ?
Sn2 Sn1 O2 Sn1' -154.3(9) . . . . ?
N2 Sn2' N1 C1 -146.0(3) . . . . ?
N3 Sn2' N1 C1 133.4(3) . . . . ?
N2 Sn2' N1 Sn3' 78.0(8) . . . . ?
N3 Sn2' N1 Sn3' -2.6(7) . . . . ?
N2 Sn2' N1 Sn1 -12.9(5) . . . . ?
N3 Sn2' N1 Sn1 -93.5(3) . . . . ?
N2 Sn2' N1 Sn3 83.4(5) . . . . ?
N3 Sn2' N1 Sn3 2.8(3) . . . . ?
N2 Sn2' N1 Sn2 117.2(15) . . . . ?
N3 Sn2' N1 Sn2 36.6(13) . . . . ?
N2 Sn2' N1 Sn1' -18.6(7) . . . . ?
N3 Sn2' N1 Sn1' -99.2(5) . . . . ?
N1 Sn3' N1 C1 151.4(3) 6_565 . . . ?
N3 Sn3' N1 C1 -132.3(3) . . . . ?
Sn1' Sn3' N1 C1 122.8(7) . . . . ?
N1 Sn3' N1 Sn2' -73.8(9) 6_565 . . . ?
N3 Sn3' N1 Sn2' 2.6(6) . . . . ?
Sn1' Sn3' N1 Sn2' -102.3(4) . . . . ?
N1 Sn3' N1 Sn1 18.0(5) 6_565 . . . ?
N3 Sn3' N1 Sn1 94.4(2) . . . . ?
Sn1' Sn3' N1 Sn1 -10.5(4) . . . . ?
N1 Sn3' N1 Sn3 -101.8(13) 6_565 . . . ?
N3 Sn3' N1 Sn3 -25.4(11) . . . . ?
Sn1' Sn3' N1 Sn3 -130.3(13) . . . . ?
N1 Sn3' N1 Sn2 -79.8(6) 6_565 . . . ?
N3 Sn3' N1 Sn2 -3.4(3) . . . . ?
Sn1' Sn3' N1 Sn2 -108.3(4) . . . . ?
N1 Sn3' N1 Sn1' 28.5(9) 6_565 . . . ?
N3 Sn3' N1 Sn1' 104.9(6) . . . . ?
N1 Sn1 N1 C1 -141.6(3) 6_565 . . . ?
O1 Sn1 N1 C1 -52.0(3) 5_565 . . . ?
O2 Sn1 N1 C1 26.2(9) 6_565 . . . ?
O2 Sn1 N1 C1 36.2(3) . . . . ?
N2 Sn1 N1 C1 133.7(3) . . . . ?
S1 Sn1 N1 C1 34.8(4) . . . . ?
Sn3 Sn1 N1 C1 -133.6(3) . . . . ?
Sn2 Sn1 N1 C1 175.8(3) 6_565 . . . ?
Sn2 Sn1 N1 C1 128.6(3) . . . . ?
N1 Sn1 N1 Sn2' 96.8(4) 6_565 . . . ?
O1 Sn1 N1 Sn2' -173.6(4) 5_565 . . . ?
O2 Sn1 N1 Sn2' -95.4(9) 6_565 . . . ?
O2 Sn1 N1 Sn2' -85.5(4) . . . . ?
N2 Sn1 N1 Sn2' 12.1(4) . . . . ?
S1 Sn1 N1 Sn2' -86.8(4) . . . . ?
Sn3 Sn1 N1 Sn2' 104.8(4) . . . . ?
Sn2 Sn1 N1 Sn2' 54.2(4) 6_565 . . . ?
Sn2 Sn1 N1 Sn2' 7.0(3) . . . . ?
N1 Sn1 N1 Sn3' -17.8(5) 6_565 . . . ?
O1 Sn1 N1 Sn3' 71.8(5) 5_565 . . . ?
O2 Sn1 N1 Sn3' 150.1(6) 6_565 . . . ?
O2 Sn1 N1 Sn3' 160.0(4) . . . . ?
N2 Sn1 N1 Sn3' -102.4(5) . . . . ?
S1 Sn1 N1 Sn3' 158.6(4) . . . . ?
Sn3 Sn1 N1 Sn3' -9.8(4) . . . . ?
Sn2 Sn1 N1 Sn3' -60.4(5) 6_565 . . . ?
Sn2 Sn1 N1 Sn3' -107.6(5) . . . . ?
N1 Sn1 N1 Sn3 -7.99(18) 6_565 . . . ?
O1 Sn1 N1 Sn3 81.62(12) 5_565 . . . ?
O2 Sn1 N1 Sn3 159.8(6) 6_565 . . . ?
O2 Sn1 N1 Sn3 169.76(10) . . . . ?
N2 Sn1 N1 Sn3 -92.67(12) . . . . ?
S1 Sn1 N1 Sn3 168.42(6) . . . . ?
Sn2 Sn1 N1 Sn3 -50.62(9) 6_565 . . . ?
Sn2 Sn1 N1 Sn3 -97.83(15) . . . . ?
N1 Sn1 N1 Sn2 89.84(12) 6_565 . . . ?
O1 Sn1 N1 Sn2 179.45(11) 5_565 . . . ?
O2 Sn1 N1 Sn2 -102.3(7) 6_565 . . . ?
O2 Sn1 N1 Sn2 -92.41(14) . . . . ?
N2 Sn1 N1 Sn2 5.17(12) . . . . ?
S1 Sn1 N1 Sn2 -93.75(16) . . . . ?
Sn3 Sn1 N1 Sn2 97.83(15) . . . . ?
Sn2 Sn1 N1 Sn2 47.21(9) 6_565 . . . ?
N1 Sn1 N1 Sn1' -115.4(10) 6_565 . . . ?
O1 Sn1 N1 Sn1' -25.8(10) 5_565 . . . ?
O2 Sn1 N1 Sn1' 52.4(11) 6_565 . . . ?
O2 Sn1 N1 Sn1' 62.3(10) . . . . ?
N2 Sn1 N1 Sn1' 159.9(10) . . . . ?
S1 Sn1 N1 Sn1' 61.0(10) . . . . ?
Sn3 Sn1 N1 Sn1' -107.4(10) . . . . ?
Sn2 Sn1 N1 Sn1' -158.0(10) 6_565 . . . ?
Sn2 Sn1 N1 Sn1' 154.7(10) . . . . ?
N3 Sn3 N1 C1 -130.4(3) . . . . ?
N1 Sn3 N1 C1 147.2(2) 6_565 . . . ?
Sn1 Sn3 N1 C1 139.5(3) . . . . ?
N3 Sn3 N1 Sn2' -3.1(4) . . . . ?
N1 Sn3 N1 Sn2' -85.5(4) 6_565 . . . ?
Sn1 Sn3 N1 Sn2' -93.2(3) . . . . ?
N3 Sn3 N1 Sn3' 150.8(12) . . . . ?
N1 Sn3 N1 Sn3' 68.4(12) 6_565 . . . ?
Sn1 Sn3 N1 Sn3' 60.7(12) . . . . ?
N3 Sn3 N1 Sn1 90.11(13) . . . . ?
N1 Sn3 N1 Sn1 7.69(17) 6_565 . . . ?
N3 Sn3 N1 Sn2 -8.10(11) . . . . ?
N1 Sn3 N1 Sn2 -90.52(12) 6_565 . . . ?
Sn1 Sn3 N1 Sn2 -98.21(14) . . . . ?
N3 Sn3 N1 Sn1' 100.3(5) . . . . ?
N1 Sn3 N1 Sn1' 17.9(5) 6_565 . . . ?
Sn1 Sn3 N1 Sn1' 10.2(4) . . . . ?
N3 Sn2 N1 C1 133.8(3) . . . . ?
N2 Sn2 N1 C1 -142.7(3) . . . . ?
Sn1 Sn2 N1 C1 -137.6(3) . . . . ?
Sn2 Sn2 N1 C1 175.3(2) 6_565 . . . ?
N3 Sn2 N1 Sn2' -139.0(15) . . . . ?
N2 Sn2 N1 Sn2' -55.6(14) . . . . ?
Sn1 Sn2 N1 Sn2' -50.5(15) . . . . ?
Sn2 Sn2 N1 Sn2' -97.6(15) 6_565 . . . ?
N3 Sn2 N1 Sn3' 3.9(3) . . . . ?
N2 Sn2 N1 Sn3' 87.3(3) . . . . ?
Sn1 Sn2 N1 Sn3' 92.4(3) . . . . ?
Sn2 Sn2 N1 Sn3' 45.3(3) 6_565 . . . ?
N3 Sn2 N1 Sn1 -88.56(13) . . . . ?
N2 Sn2 N1 Sn1 -5.09(12) . . . . ?
Sn2 Sn2 N1 Sn1 -47.12(9) 6_565 . . . ?
N3 Sn2 N1 Sn3 8.08(12) . . . . ?
N2 Sn2 N1 Sn3 91.56(13) . . . . ?
Sn1 Sn2 N1 Sn3 96.65(14) . . . . ?
Sn2 Sn2 N1 Sn3 49.53(9) 6_565 . . . ?
N3 Sn2 N1 Sn1' -93.3(3) . . . . ?
N2 Sn2 N1 Sn1' -9.8(3) . . . . ?
Sn1 Sn2 N1 Sn1' -4.7(2) . . . . ?
Sn2 Sn2 N1 Sn1' -51.8(3) 6_565 . . . ?
O1 Sn1' N1 C1 -55.0(4) 5_565 . . . ?
O2 Sn1' N1 C1 127.4(16) 6_565 . . . ?
O2 Sn1' N1 C1 52.6(8) . . . . ?
N1 Sn1' N1 C1 -146.6(3) 6_565 . . . ?
S1 Sn1' N1 C1 61.6(12) . . . . ?
N2 Sn1' N1 C1 139.2(3) . . . . ?
Sn3' Sn1' N1 C1 -120.8(6) . . . . ?
O1 Sn1' N1 Sn2' -178.9(3) 5_565 . . . ?
O2 Sn1' N1 Sn2' 3.4(19) 6_565 . . . ?
O2 Sn1' N1 Sn2' -71.3(9) . . . . ?
N1 Sn1' N1 Sn2' 89.5(3) 6_565 . . . ?
S1 Sn1' N1 Sn2' -62.3(14) . . . . ?
N2 Sn1' N1 Sn2' 15.3(5) . . . . ?
Sn3' Sn1' N1 Sn2' 115.3(7) . . . . ?
O1 Sn1' N1 Sn3' 65.8(7) 5_565 . . . ?
O2 Sn1' N1 Sn3' -111.9(14) 6_565 . . . ?
O2 Sn1' N1 Sn3' 173.3(5) . . . . ?
N1 Sn1' N1 Sn3' -25.8(7) 6_565 . . . ?
S1 Sn1' N1 Sn3' -177.6(9) . . . . ?
N2 Sn1' N1 Sn3' -100.0(4) . . . . ?
O1 Sn1' N1 Sn1 148.3(11) 5_565 . . . ?
O2 Sn1' N1 Sn1 -29.4(15) 6_565 . . . ?
O2 Sn1' N1 Sn1 -104.2(13) . . . . ?
N1 Sn1' N1 Sn1 56.7(9) 6_565 . . . ?
S1 Sn1' N1 Sn1 -95.1(16) . . . . ?
N2 Sn1' N1 Sn1 -17.5(9) . . . . ?
Sn3' Sn1' N1 Sn1 82.5(10) . . . . ?
O1 Sn1' N1 Sn3 74.4(4) 5_565 . . . ?
O2 Sn1' N1 Sn3 -103.2(15) 6_565 . . . ?
O2 Sn1' N1 Sn3 -178.0(5) . . . . ?
N1 Sn1' N1 Sn3 -17.2(4) 6_565 . . . ?
S1 Sn1' N1 Sn3 -169.0(10) . . . . ?
N2 Sn1' N1 Sn3 -91.39(16) . . . . ?
Sn3' Sn1' N1 Sn3 8.6(4) . . . . ?
O1 Sn1' N1 Sn2 174.5(3) 5_565 . . . ?
O2 Sn1' N1 Sn2 -3.1(17) 6_565 . . . ?
O2 Sn1' N1 Sn2 -77.9(7) . . . . ?
N1 Sn1' N1 Sn2 82.9(3) 6_565 . . . ?
S1 Sn1' N1 Sn2 -68.9(12) . . . . ?
N2 Sn1' N1 Sn2 8.7(2) . . . . ?
Sn3' Sn1' N1 Sn2 108.7(5) . . . . ?
N1 Sn2' N2 C5 147.6(4) . . . . ?
N3 Sn2' N2 C5 -130.5(4) . . . . ?
N1 Sn2' N2 Sn2' -74.4(10) . . . 6_565 ?
N3 Sn2' N2 Sn2' 7.5(9) . . . 6_565 ?
N1 Sn2' N2 Sn1 12.7(4) . . . . ?
N3 Sn2' N2 Sn1 94.6(3) . . . . ?
N1 Sn2' N2 Sn2 -133.3(13) . . . . ?
N3 Sn2' N2 Sn2 -51.4(10) . . . . ?
N1 Sn2' N2 Sn2 -84.2(6) . . . 6_565 ?
N3 Sn2' N2 Sn2 -2.4(4) . . . 6_565 ?
N1 Sn2' N2 Sn1' 16.6(6) . . . . ?
N3 Sn2' N2 Sn1' 98.5(5) . . . . ?
N1 Sn1 N2 C5 -136.62(9) . . . . ?
N1 Sn1 N2 C5 136.62(9) 6_565 . . . ?
O1 Sn1 N2 C5 180.000(1) 5_565 . . . ?
O2 Sn1 N2 C5 33.35(8) 6_565 . . . ?
O2 Sn1 N2 C5 -33.35(8) . . . . ?
S1 Sn1 N2 C5 0.0 . . . . ?
Sn3 Sn1 N2 C5 180.0 . . . . ?
Sn2 Sn1 N2 C5 131.40(10) 6_565 . . . ?
Sn2 Sn1 N2 C5 -131.40(10) . . . . ?
N1 Sn1 N2 Sn2' -11.5(3) . . . . ?
N1 Sn1 N2 Sn2' -98.3(3) 6_565 . . . ?
O1 Sn1 N2 Sn2' -54.9(3) 5_565 . . . ?
O2 Sn1 N2 Sn2' 158.5(3) 6_565 . . . ?
O2 Sn1 N2 Sn2' 91.8(4) . . . . ?
S1 Sn1 N2 Sn2' 125.1(3) . . . . ?
Sn3 Sn1 N2 Sn2' -54.9(3) . . . . ?
Sn2 Sn1 N2 Sn2' -103.5(4) 6_565 . . . ?
Sn2 Sn1 N2 Sn2' -6.3(3) . . . . ?
N1 Sn1 N2 Sn2' 98.3(3) . . . 6_565 ?
N1 Sn1 N2 Sn2' 11.5(3) 6_565 . . 6_565 ?
O1 Sn1 N2 Sn2' 54.9(3) 5_565 . . 6_565 ?
O2 Sn1 N2 Sn2' -91.8(4) 6_565 . . 6_565 ?
O2 Sn1 N2 Sn2' -158.5(3) . . . 6_565 ?
S1 Sn1 N2 Sn2' -125.1(3) . . . 6_565 ?
Sn3 Sn1 N2 Sn2' 54.9(3) . . . 6_565 ?
Sn2 Sn1 N2 Sn2' 6.3(3) 6_565 . . 6_565 ?
Sn2 Sn1 N2 Sn2' 103.5(4) . . . 6_565 ?
N1 Sn1 N2 Sn2 -5.22(13) . . . . ?
N1 Sn1 N2 Sn2 -91.98(14) 6_565 . . . ?
O1 Sn1 N2 Sn2 -48.60(10) 5_565 . . . ?
O2 Sn1 N2 Sn2 164.75(12) 6_565 . . . ?
O2 Sn1 N2 Sn2 98.05(14) . . . . ?
S1 Sn1 N2 Sn2 131.40(10) . . . . ?
Sn3 Sn1 N2 Sn2 -48.60(10) . . . . ?
Sn2 Sn1 N2 Sn2 -97.20(19) 6_565 . . . ?
N1 Sn1 N2 Sn2 91.98(14) . . . 6_565 ?
N1 Sn1 N2 Sn2 5.22(12) 6_565 . . 6_565 ?
O1 Sn1 N2 Sn2 48.60(10) 5_565 . . 6_565 ?
O2 Sn1 N2 Sn2 -98.05(14) 6_565 . . 6_565 ?
O2 Sn1 N2 Sn2 -164.75(12) . . . 6_565 ?
S1 Sn1 N2 Sn2 -131.40(10) . . . 6_565 ?
Sn3 Sn1 N2 Sn2 48.60(10) . . . 6_565 ?
Sn2 Sn1 N2 Sn2 97.20(19) . . . 6_565 ?
N1 Sn1 N2 Sn1' -136.62(9) . . . . ?
N1 Sn1 N2 Sn1' 136.62(9) 6_565 . . . ?
O1 Sn1 N2 Sn1' 180.000(5) 5_565 . . . ?
O2 Sn1 N2 Sn1' 33.35(8) 6_565 . . . ?
O2 Sn1 N2 Sn1' -33.35(8) . . . . ?
S1 Sn1 N2 Sn1' 0.000(2) . . . . ?
Sn3 Sn1 N2 Sn1' 180.000(4) . . . . ?
Sn2 Sn1 N2 Sn1' 131.40(10) 6_565 . . . ?
Sn2 Sn1 N2 Sn1' -131.40(10) . . . . ?
N3 Sn2 N2 C5 -132.4(3) . . . . ?
N1 Sn2 N2 C5 145.6(3) . . . . ?
Sn1 Sn2 N2 C5 140.6(3) . . . . ?
Sn2 Sn2 N2 C5 -121.3(4) 6_565 . . . ?
N3 Sn2 N2 Sn2' 121.3(11) . . . . ?
N1 Sn2 N2 Sn2' 39.3(11) . . . . ?
Sn1 Sn2 N2 Sn2' 34.3(11) . . . . ?
Sn2 Sn2 N2 Sn2' 132.4(11) 6_565 . . . ?
N3 Sn2 N2 Sn2' -2.6(5) . . . 6_565 ?
N1 Sn2 N2 Sn2' -84.6(5) . . . 6_565 ?
Sn1 Sn2 N2 Sn2' -89.6(4) . . . 6_565 ?
Sn2 Sn2 N2 Sn2' 8.5(4) 6_565 . . 6_565 ?
N3 Sn2 N2 Sn1 87.05(16) . . . . ?
N1 Sn2 N2 Sn1 5.01(12) . . . . ?
Sn2 Sn2 N2 Sn1 98.10(17) 6_565 . . . ?
N3 Sn2 N2 Sn2 -11.05(17) . . . 6_565 ?
N1 Sn2 N2 Sn2 -93.09(16) . . . 6_565 ?
Sn1 Sn2 N2 Sn2 -98.10(17) . . . 6_565 ?
N3 Sn2 N2 Sn1' 90.7(3) . . . . ?
N1 Sn2 N2 Sn1' 8.7(2) . . . . ?
Sn1 Sn2 N2 Sn1' 3.7(2) . . . . ?
Sn2 Sn2 N2 Sn1' 101.8(3) 6_565 . . . ?
O1 Sn1' N2 C5 180.0 5_565 . . . ?
O2 Sn1' N2 C5 36.8(2) 6_565 . . . ?
O2 Sn1' N2 C5 -36.8(2) . . . . ?
N1 Sn1' N2 C5 139.40(16) 6_565 . . . ?
N1 Sn1' N2 C5 -139.40(16) . . . . ?
S1 Sn1' N2 C5 0.0 . . . . ?
Sn3' Sn1' N2 C5 180.0 . . . . ?
O1 Sn1' N2 Sn2' -54.8(3) 5_565 . . . ?
O2 Sn1' N2 Sn2' 162.0(3) 6_565 . . . ?
O2 Sn1' N2 Sn2' 88.4(5) . . . . ?
N1 Sn1' N2 Sn2' -95.4(3) 6_565 . . . ?
N1 Sn1' N2 Sn2' -14.2(4) . . . . ?
S1 Sn1' N2 Sn2' 125.2(3) . . . . ?
Sn3' Sn1' N2 Sn2' -54.8(3) . . . . ?
O1 Sn1' N2 Sn2' 54.8(3) 5_565 . . 6_565 ?
O2 Sn1' N2 Sn2' -88.4(5) 6_565 . . 6_565 ?
O2 Sn1' N2 Sn2' -162.0(3) . . . 6_565 ?
N1 Sn1' N2 Sn2' 14.2(4) 6_565 . . 6_565 ?
N1 Sn1' N2 Sn2' 95.4(3) . . . 6_565 ?
S1 Sn1' N2 Sn2' -125.2(3) . . . 6_565 ?
Sn3' Sn1' N2 Sn2' 54.8(3) . . . 6_565 ?
O1 Sn1' N2 Sn1 0.0 5_565 . . . ?
O2 Sn1' N2 Sn1 -143.2(2) 6_565 . . . ?
O2 Sn1' N2 Sn1 143.2(2) . . . . ?
N1 Sn1' N2 Sn1 -40.60(16) 6_565 . . . ?
N1 Sn1' N2 Sn1 40.60(16) . . . . ?
S1 Sn1' N2 Sn1 180.0 . . . . ?
Sn3' Sn1' N2 Sn1 0.0 . . . . ?
O1 Sn1' N2 Sn2 -49.16(11) 5_565 . . . ?
O2 Sn1' N2 Sn2 167.7(2) 6_565 . . . ?
O2 Sn1' N2 Sn2 94.0(3) . . . . ?
N1 Sn1' N2 Sn2 -89.76(17) 6_565 . . . ?
N1 Sn1' N2 Sn2 -8.6(2) . . . . ?
S1 Sn1' N2 Sn2 130.84(11) . . . . ?
Sn3' Sn1' N2 Sn2 -49.16(11) . . . . ?
O1 Sn1' N2 Sn2 49.16(11) 5_565 . . 6_565 ?
O2 Sn1' N2 Sn2 -94.0(3) 6_565 . . 6_565 ?
O2 Sn1' N2 Sn2 -167.7(2) . . . 6_565 ?
N1 Sn1' N2 Sn2 8.6(2) 6_565 . . 6_565 ?
N1 Sn1' N2 Sn2 89.76(17) . . . 6_565 ?
S1 Sn1' N2 Sn2 -130.84(11) . . . 6_565 ?
Sn3' Sn1' N2 Sn2 49.16(11) . . . 6_565 ?
N1 Sn3 N3 C8 138.71(8) . . . . ?
N1 Sn3 N3 C8 -138.71(8) 6_565 . . . ?
Sn1 Sn3 N3 C8 180.0 . . . . ?
N1 Sn3 N3 Sn2 -90.91(14) . . . 6_565 ?
N1 Sn3 N3 Sn2 -8.32(13) 6_565 . . 6_565 ?
Sn1 Sn3 N3 Sn2 -49.62(11) . . . 6_565 ?
N1 Sn3 N3 Sn2 8.32(13) . . . . ?
N1 Sn3 N3 Sn2 90.91(14) 6_565 . . . ?
Sn1 Sn3 N3 Sn2 49.62(11) . . . . ?
N1 Sn3 N3 Sn2' -85.0(3) . . . 6_565 ?
N1 Sn3 N3 Sn2' -2.4(3) 6_565 . . 6_565 ?
Sn1 Sn3 N3 Sn2' -43.7(3) . . . 6_565 ?
N1 Sn3 N3 Sn2' 2.4(3) . . . . ?
N1 Sn3 N3 Sn2' 85.0(3) 6_565 . . . ?
Sn1 Sn3 N3 Sn2' 43.7(3) . . . . ?
N1 Sn3 N3 Sn3' -41.29(8) . . . . ?
N1 Sn3 N3 Sn3' 41.29(8) 6_565 . . . ?
Sn1 Sn3 N3 Sn3' 0.0 . . . . ?
N2 Sn2 N3 C8 139.9(3) . . . . ?
N1 Sn2 N3 C8 -138.5(3) . . . . ?
Sn1 Sn2 N3 C8 -178.9(3) . . . . ?
Sn2 Sn2 N3 C8 128.7(4) 6_565 . . . ?
N2 Sn2 N3 Sn3 -89.94(15) . . . . ?
N1 Sn2 N3 Sn3 -8.30(12) . . . . ?
Sn1 Sn2 N3 Sn3 -48.76(10) . . . . ?
Sn2 Sn2 N3 Sn3 -101.1(2) 6_565 . . . ?
N2 Sn2 N3 Sn2 11.19(18) . . . 6_565 ?
N1 Sn2 N3 Sn2 92.83(16) . . . 6_565 ?
Sn1 Sn2 N3 Sn2 52.37(13) . . . 6_565 ?
N2 Sn2 N3 Sn2' 2.1(4) . . . 6_565 ?
N1 Sn2 N3 Sn2' 83.8(4) . . . 6_565 ?
Sn1 Sn2 N3 Sn2' 43.3(4) . . . 6_565 ?
Sn2 Sn2 N3 Sn2' -9.1(3) 6_565 . . 6_565 ?
N2 Sn2 N3 Sn2' -53.4(10) . . . . ?
N1 Sn2 N3 Sn2' 28.2(10) . . . . ?
Sn1 Sn2 N3 Sn2' -12.2(10) . . . . ?
Sn2 Sn2 N3 Sn2' -64.6(10) 6_565 . . . ?
N2 Sn2 N3 Sn3' -84.7(3) . . . . ?
N1 Sn2 N3 Sn3' -3.1(3) . . . . ?
Sn1 Sn2 N3 Sn3' -43.5(3) . . . . ?
Sn2 Sn2 N3 Sn3' -95.9(3) 6_565 . . . ?
N1 Sn2' N3 C8 -131.8(5) . . . . ?
N2 Sn2' N3 C8 133.5(5) . . . . ?
N1 Sn2' N3 Sn3 -2.7(3) . . . . ?
N2 Sn2' N3 Sn3 -97.4(4) . . . . ?
N1 Sn2' N3 Sn2 97.0(3) . . . 6_565 ?
N2 Sn2' N3 Sn2 2.3(4) . . . 6_565 ?
N1 Sn2' N3 Sn2 -146.8(12) . . . . ?
N2 Sn2' N3 Sn2 118.5(11) . . . . ?
N1 Sn2' N3 Sn2' 88.7(3) . . . 6_565 ?
N2 Sn2' N3 Sn2' -6.0(7) . . . 6_565 ?
N1 Sn2' N3 Sn3' 2.0(5) . . . . ?
N2 Sn2' N3 Sn3' -92.7(3) . . . . ?
N1 Sn3' N3 C8 134.4(3) . . . . ?
N1 Sn3' N3 C8 -134.4(3) 6_565 . . . ?
Sn1' Sn3' N3 C8 180.0 . . . . ?
N1 Sn3' N3 Sn3 134.4(3) . . . . ?
N1 Sn3' N3 Sn3 -134.4(3) 6_565 . . . ?
Sn1' Sn3' N3 Sn3 180.0 . . . . ?
N1 Sn3' N3 Sn2 -94.6(3) . . . 6_565 ?
N1 Sn3' N3 Sn2 -3.3(3) 6_565 . . 6_565 ?
Sn1' Sn3' N3 Sn2 -48.94(10) . . . 6_565 ?
N1 Sn3' N3 Sn2 3.3(3) . . . . ?
N1 Sn3' N3 Sn2 94.6(3) 6_565 . . . ?
Sn1' Sn3' N3 Sn2 48.94(10) . . . . ?
N1 Sn3' N3 Sn2' -89.4(3) . . . 6_565 ?
N1 Sn3' N3 Sn2' 1.9(5) 6_565 . . 6_565 ?
Sn1' Sn3' N3 Sn2' -43.7(3) . . . 6_565 ?
N1 Sn3' N3 Sn2' -1.9(5) . . . . ?
N1 Sn3' N3 Sn2' 89.4(3) 6_565 . . . ?
Sn1' Sn3' N3 Sn2' 43.7(3) . . . . ?
Sn2' N1 C1 C3 -179.5(6) . . . . ?
Sn3' N1 C1 C3 -44.1(7) . . . . ?
Sn1 N1 C1 C3 68.4(5) . . . . ?
Sn3 N1 C1 C3 -56.4(4) . . . . ?
Sn2 N1 C1 C3 -169.7(3) . . . . ?
Sn1' N1 C1 C3 63.1(5) . . . . ?
Sn2' N1 C1 C4 -60.8(6) . . . . ?
Sn3' N1 C1 C4 74.6(7) . . . . ?
Sn1 N1 C1 C4 -172.8(3) . . . . ?
Sn3 N1 C1 C4 62.4(4) . . . . ?
Sn2 N1 C1 C4 -50.9(4) . . . . ?
Sn1' N1 C1 C4 -178.1(4) . . . . ?
Sn2' N1 C1 C2 58.2(6) . . . . ?
Sn3' N1 C1 C2 -166.4(6) . . . . ?
Sn1 N1 C1 C2 -53.9(5) . . . . ?
Sn3 N1 C1 C2 -178.7(3) . . . . ?
Sn2 N1 C1 C2 68.0(4) . . . . ?
Sn1' N1 C1 C2 -59.2(5) . . . . ?
Sn2' N2 C5 C6 -51.0(7) . . . 6_565 ?
Sn2' N2 C5 C6 174.4(6) 6_565 . . 6_565 ?
Sn1 N2 C5 C6 61.7(3) . . . 6_565 ?
Sn2 N2 C5 C6 -63.1(5) . . . 6_565 ?
Sn2 N2 C5 C6 -173.5(3) 6_565 . . 6_565 ?
Sn1' N2 C5 C6 61.7(3) . . . 6_565 ?
Sn2' N2 C5 C6 -174.4(6) . . . . ?
Sn2' N2 C5 C6 51.0(7) 6_565 . . . ?
Sn1 N2 C5 C6 -61.7(3) . . . . ?
Sn2 N2 C5 C6 173.5(3) . . . . ?
Sn2 N2 C5 C6 63.1(5) 6_565 . . . ?
Sn1' N2 C5 C6 -61.7(3) . . . . ?
Sn2' N2 C5 C7 67.3(6) . . . . ?
Sn2' N2 C5 C7 -67.3(6) 6_565 . . . ?
Sn1 N2 C5 C7 180.0 . . . . ?
Sn2 N2 C5 C7 55.21(19) . . . . ?
Sn2 N2 C5 C7 -55.21(19) 6_565 . . . ?
Sn1' N2 C5 C7 180.0 . . . . ?
Sn3 N3 C8 C10 60.2(4) . . . 6_565 ?
Sn2 N3 C8 C10 -60.8(5) 6_565 . . 6_565 ?
Sn2 N3 C8 C10 -178.8(3) . . . 6_565 ?
Sn2' N3 C8 C10 -57.9(6) 6_565 . . 6_565 ?
Sn2' N3 C8 C10 178.3(4) . . . 6_565 ?
Sn3' N3 C8 C10 60.2(4) . . . 6_565 ?
Sn3 N3 C8 C10 -60.2(4) . . . . ?
Sn2 N3 C8 C10 178.8(3) 6_565 . . . ?
Sn2 N3 C8 C10 60.8(5) . . . . ?
Sn2' N3 C8 C10 -178.3(4) 6_565 . . . ?
Sn2' N3 C8 C10 57.9(6) . . . . ?
Sn3' N3 C8 C10 -60.2(4) . . . . ?
Sn3 N3 C8 C9 180.0 . . . . ?
Sn2 N3 C8 C9 59.0(2) 6_565 . . . ?
Sn2 N3 C8 C9 -59.0(2) . . . . ?
Sn2' N3 C8 C9 61.9(4) 6_565 . . . ?
Sn2' N3 C8 C9 -61.9(4) . . . . ?
Sn3' N3 C8 C9 180.0 . . . . ?
C1S O1S C1S C2S -21(4) 6 . . . ?
O1S C1S C2S C2S 13(2) . . . 6 ?
