#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/98/7009898.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_7009898
loop_
_publ_author_name
'Dakternieks, Dainis'
'Dunn, Kerri'
'Schiesser, Carl H.'
'Tiekink, Edward R. T.'
_publ_section_title
;
 Synthesis of chiral organotin hydrides containing menthyl and
 oxazoline substituents†
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3693
_journal_paper_doi               10.1039/b004259p
_journal_year                    2000
_chemical_formula_moiety         'C28 H38 Cl N O Sn '
_chemical_formula_sum            'C28 H38 Cl N O Sn'
_chemical_formula_weight         558.76
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.36(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.052(2)
_cell_length_b                   17.781(6)
_cell_length_c                   10.304(3)
_cell_measurement_reflns_used    3
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      24.5
_cell_volume                     1364.3(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution
;
'DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      173
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.06472
_diffrn_orient_matrix_UB_12      -0.04215
_diffrn_orient_matrix_UB_13      -0.02480
_diffrn_orient_matrix_UB_21      -0.10980
_diffrn_orient_matrix_UB_22      -0.03210
_diffrn_orient_matrix_UB_23      -0.02538
_diffrn_orient_matrix_UB_31      -0.04232
_diffrn_orient_matrix_UB_32      0.01887
_diffrn_orient_matrix_UB_33      -0.09875
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.066
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3463
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        -0.05
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.053
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.71
_refine_diff_density_min         -1.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.160
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     288
_refine_ls_number_reflns         2310
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00001|Fo|²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0430
_reflns_number_gt                2310
_reflns_number_total             3245
_reflns_threshold_expression     I>3.00σ(I)
_cod_data_source_file            b004259p.txt
_cod_data_source_block           '_MenPhLSnCl'
_cod_original_sg_symbol_H-M      'P 21       '
_cod_original_formula_sum        'C28 H38 Cl N O Sn '
_cod_database_code               7009898
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,1/2+y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Sn 0.19625(5) 0.0000 0.40462(4) 0.02886(8) 1.000 . Uani d ?
Cl 0.0751(2) 0.0220(1) 0.5881(2) 0.0481(6) 1.000 . Uani d ?
O(1) 0.2779(8) 0.0773(3) 0.0208(6) 0.058(2) 1.000 . Uani d ?
N(1) 0.3012(5) 0.0027(6) 0.2001(4) 0.031(1) 1.000 . Uani d ?
C(1) 0.0523(8) 0.0890(4) 0.2715(7) 0.027(2) 1.000 . Uani d ?
C(2) -0.0784(9) 0.1323(4) 0.2899(7) 0.036(2) 1.000 . Uani d ?
C(3) -0.173(1) 0.1872(4) 0.1972(8) 0.042(2) 1.000 . Uani d ?
C(4) -0.128(1) 0.2020(4) 0.0796(8) 0.042(2) 1.000 . Uani d ?
C(5) 0.001(1) 0.1596(4) 0.0580(7) 0.039(2) 1.000 . Uani d ?
C(6) 0.0920(8) 0.1045(3) 0.1514(6) 0.029(2) 1.000 . Uani d ?
C(7) 0.2288(9) 0.0583(4) 0.1280(7) 0.034(2) 1.000 . Uani d ?
C(8) 0.418(1) 0.0254(5) 0.029(1) 0.077(4) 1.000 . Uani d ?
C(9) 0.4274(9) -0.0330(4) 0.1397(7) 0.041(2) 1.000 . Uani d ?
C(10) -0.321(1) 0.2328(5) 0.2154(9) 0.067(3) 1.000 . Uani d ?
C(11) 0.611(1) -0.0403(6) 0.2510(9) 0.078(3) 1.000 . Uani d ?
C(12) 0.357(1) -0.1062(5) 0.077(1) 0.056(3) 1.000 . Uani d ?
C(13) 0.4757(7) -0.0026(8) 0.5438(5) 0.032(1) 1.000 . Uani d ?
C(14) 0.526(1) 0.0617(5) 0.6568(7) 0.035(2) 1.000 . Uani d ?
C(15) 0.728(1) 0.0532(6) 0.7523(9) 0.054(3) 1.000 . Uani d ?
C(16) 0.777(1) -0.0267(6) 0.8079(9) 0.062(3) 1.000 . Uani d ?
C(17) 0.729(1) -0.0844(6) 0.691(1) 0.060(3) 1.000 . Uani d ?
C(18) 0.528(1) -0.0793(5) 0.5985(9) 0.047(3) 1.000 . Uani d ?
C(19) 0.4722(9) 0.1391(4) 0.6005(8) 0.047(2) 1.000 . Uani d ?
C(20) 0.520(1) 0.1982(6) 0.717(1) 0.083(3) 1.000 . Uani d ?
C(21) 0.546(1) 0.1634(5) 0.4913(9) 0.061(3) 1.000 . Uani d ?
C(22) 0.780(1) -0.1623(6) 0.745(1) 0.099(4) 1.000 . Uani d ?
C(23) 0.0757(9) -0.1060(4) 0.3408(8) 0.033(2) 1.000 . Uani d ?
C(24) 0.055(1) -0.1570(5) 0.4378(8) 0.051(2) 1.000 . Uani d ?
C(25) -0.027(1) -0.2260(5) 0.396(1) 0.063(3) 1.000 . Uani d ?
C(26) -0.095(1) -0.2464(5) 0.260(1) 0.067(3) 1.000 . Uani d ?
C(27) -0.087(1) -0.1960(5) 0.159(1) 0.057(3) 1.000 . Uani d ?
C(28) 0.0001(9) -0.1269(4) 0.2017(8) 0.040(2) 1.000 . Uani d ?
H(1) -0.1049 0.1239 0.3711 0.044 1.000 . Uiso c ?
H(2) -0.1871 0.2411 0.0159 0.050 1.000 . Uiso c ?
H(3) 0.0280 0.1684 -0.0228 0.047 1.000 . Uiso c ?
H(4) 0.3919 0.0016 -0.0592 0.092 1.000 . Uiso c ?
H(5) 0.5298 0.0511 0.0555 0.092 1.000 . Uiso c ?
H(6) -0.3093 0.2305 0.3105 0.080 1.000 . Uiso c ?
H(7) -0.3116 0.2837 0.1905 0.080 1.000 . Uiso c ?
H(8) -0.4339 0.2131 0.1566 0.080 1.000 . Uiso c ?
H(9) 0.6021 -0.0409 0.3405 0.093 1.000 . Uiso c ?
H(10) 0.6639 -0.0859 0.2378 0.093 1.000 . Uiso c ?
H(11) 0.6823 0.0010 0.2457 0.093 1.000 . Uiso c ?
H(12) 0.3273 -0.1354 0.1424 0.067 1.000 . Uiso c ?
H(13) 0.2533 -0.0989 -0.0055 0.067 1.000 . Uiso c ?
H(14) 0.4463 -0.1317 0.0544 0.067 1.000 . Uiso c ?
H(15) 0.5417 0.0077 0.4866 0.039 1.000 . Uiso c ?
H(16) 0.4614 0.0513 0.7148 0.042 1.000 . Uiso c ?
H(17) 0.7982 0.0664 0.6997 0.065 1.000 . Uiso c ?
H(18) 0.7547 0.0864 0.8299 0.065 1.000 . Uiso c ?
H(19) 0.9028 -0.0289 0.8609 0.075 1.000 . Uiso c ?
H(20) 0.7143 -0.0387 0.8667 0.075 1.000 . Uiso c ?
H(21) 0.7947 -0.0723 0.6335 0.071 1.000 . Uiso c ?
H(22) 0.4607 -0.0932 0.6532 0.056 1.000 . Uiso c ?
H(23) 0.5016 -0.1130 0.5217 0.056 1.000 . Uiso c ?
H(24) 0.3450 0.1390 0.5553 0.056 1.000 . Uiso c ?
H(25) 0.5054 0.1773 0.7967 0.100 1.000 . Uiso c ?
H(26) 0.6413 0.2135 0.7415 0.100 1.000 . Uiso c ?
H(27) 0.4432 0.2405 0.6846 0.100 1.000 . Uiso c ?
H(28) 0.6461 0.1956 0.5337 0.073 1.000 . Uiso c ?
H(29) 0.5818 0.1203 0.4541 0.073 1.000 . Uiso c ?
H(30) 0.4551 0.1896 0.4177 0.073 1.000 . Uiso c ?
H(31) 0.7804 -0.1658 0.8373 0.118 1.000 . Uiso c ?
H(32) 0.6961 -0.1970 0.6856 0.118 1.000 . Uiso c ?
H(33) 0.8968 -0.1736 0.7477 0.118 1.000 . Uiso c ?
H(34) 0.0990 -0.1438 0.5344 0.062 1.000 . Uiso c ?
H(35) -0.0366 -0.2596 0.4647 0.076 1.000 . Uiso c ?
H(36) -0.1471 -0.2946 0.2331 0.081 1.000 . Uiso c ?
H(37) -0.1406 -0.2084 0.0626 0.068 1.000 . Uiso c ?
H(38) 0.0075 -0.0934 0.1323 0.048 1.000 . Uiso c ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 56 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
H 0 76 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0 2 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O 0 2 0.008 0.006
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Cl 0 2 0.132 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Sn 0 2 -0.873 1.424
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
? ? ?
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl Sn N(1) 169.1(4) . . . ?
Cl Sn C(1) 95.7(3) . . . ?
Cl Sn C(13) 96.3(2) . . . ?
Cl Sn C(23) 96.4(3) . . . ?
N(1) Sn C(1) 74.0(4) . . . ?
N(1) Sn C(13) 87.7(2) . . . ?
N(1) Sn C(23) 91.0(5) . . . ?
C(1) Sn C(13) 128.3(6) . . . ?
C(1) Sn C(23) 113.0(4) . . . ?
C(13) Sn C(23) 115.3(6) . . . ?
C(7) O(1) C(8) 105.1(9) . . . ?
Sn N(1) C(7) 106.4(7) . . . ?
Sn N(1) C(9) 144.5(8) . . . ?
C(7) N(1) C(9) 108.8(8) . . . ?
Sn C(1) C(2) 125.9(7) . . . ?
Sn C(1) C(6) 117.4(7) . . . ?
C(2) C(1) C(6) 116.7(9) . . . ?
C(1) C(2) C(3) 124(1) . . . ?
C(1) C(2) H(1) 118.2 . . . no
C(3) C(2) H(1) 118.2 . . . no
C(2) C(3) C(4) 118(1) . . . ?
C(2) C(3) C(10) 123(1) . . . ?
C(4) C(3) C(10) 118(1) . . . ?
C(3) C(4) C(5) 119.6(9) . . . ?
C(3) C(4) H(2) 120.2 . . . no
C(5) C(4) H(2) 120.2 . . . no
C(4) C(5) C(6) 121.0(9) . . . ?
C(4) C(5) H(3) 119.5 . . . no
C(6) C(5) H(3) 119.5 . . . no
C(1) C(6) C(5) 120.9(9) . . . ?
C(1) C(6) C(7) 117.8(8) . . . ?
C(5) C(6) C(7) 121.3(8) . . . ?
O(1) C(7) N(1) 118.2(9) . . . ?
O(1) C(7) C(6) 117.8(9) . . . ?
N(1) C(7) C(6) 124.0(8) . . . ?
O(1) C(8) C(9) 107.1(8) . . . ?
O(1) C(8) H(4) 110.1 . . . no
O(1) C(8) H(5) 110.1 . . . no
C(9) C(8) H(4) 110.1 . . . no
C(9) C(8) H(5) 110.1 . . . no
H(4) C(8) H(5) 109.5 . . . no
N(1) C(9) C(8) 100(1) . . . ?
N(1) C(9) C(11) 110.0(8) . . . ?
N(1) C(9) C(12) 110.2(9) . . . ?
C(8) C(9) C(11) 113(1) . . . ?
C(8) C(9) C(12) 112(1) . . . ?
C(11) C(9) C(12) 111(1) . . . ?
C(3) C(10) H(6) 109.5 . . . no
C(3) C(10) H(7) 109.5 . . . no
C(3) C(10) H(8) 109.5 . . . no
H(6) C(10) H(7) 109.5 . . . no
H(6) C(10) H(8) 109.5 . . . no
H(7) C(10) H(8) 109.5 . . . no
C(9) C(11) H(9) 109.5 . . . no
C(9) C(11) H(10) 109.5 . . . no
C(9) C(11) H(11) 109.5 . . . no
H(9) C(11) H(10) 109.5 . . . no
H(9) C(11) H(11) 109.5 . . . no
H(10) C(11) H(11) 109.5 . . . no
C(9) C(12) H(12) 109.5 . . . no
C(9) C(12) H(13) 109.5 . . . no
C(9) C(12) H(14) 109.5 . . . no
H(12) C(12) H(13) 109.5 . . . no
H(12) C(12) H(14) 109.5 . . . no
H(13) C(12) H(14) 109.5 . . . no
Sn C(13) C(14) 112.8(8) . . . ?
Sn C(13) C(18) 110(1) . . . ?
Sn C(13) H(15) 105.7 . . . no
C(14) C(13) C(18) 115.7(9) . . . ?
C(14) C(13) H(15) 105.7 . . . no
C(18) C(13) H(15) 105.7 . . . no
C(13) C(14) C(15) 108.2(9) . . . ?
C(13) C(14) C(19) 115(1) . . . ?
C(13) C(14) H(16) 106.0 . . . no
C(15) C(14) C(19) 115(1) . . . ?
C(15) C(14) H(16) 106.0 . . . no
C(19) C(14) H(16) 106.0 . . . no
C(14) C(15) C(16) 113(1) . . . ?
C(14) C(15) H(17) 108.6 . . . no
C(14) C(15) H(18) 108.6 . . . no
C(16) C(15) H(17) 108.6 . . . no
C(16) C(15) H(18) 108.6 . . . no
H(17) C(15) H(18) 109.5 . . . no
C(15) C(16) C(17) 112(1) . . . ?
C(15) C(16) H(19) 108.8 . . . no
C(15) C(16) H(20) 108.8 . . . no
C(17) C(16) H(19) 108.8 . . . no
C(17) C(16) H(20) 108.8 . . . no
H(19) C(16) H(20) 109.5 . . . no
C(16) C(17) C(18) 110(1) . . . ?
C(16) C(17) C(22) 112(1) . . . ?
C(16) C(17) H(21) 107.9 . . . no
C(18) C(17) C(22) 111(1) . . . ?
C(18) C(17) H(21) 107.9 . . . no
C(22) C(17) H(21) 107.9 . . . no
C(13) C(18) C(17) 112(1) . . . ?
C(13) C(18) H(22) 108.9 . . . no
C(13) C(18) H(23) 108.9 . . . no
C(17) C(18) H(22) 108.9 . . . no
C(17) C(18) H(23) 108.9 . . . no
H(22) C(18) H(23) 109.5 . . . no
C(14) C(19) C(20) 112(1) . . . ?
C(14) C(19) C(21) 114.3(9) . . . ?
C(14) C(19) H(24) 106.8 . . . no
C(20) C(19) C(21) 109(1) . . . ?
C(20) C(19) H(24) 106.8 . . . no
C(21) C(19) H(24) 106.8 . . . no
C(19) C(20) H(25) 109.5 . . . no
C(19) C(20) H(26) 109.5 . . . no
C(19) C(20) H(27) 109.5 . . . no
H(25) C(20) H(26) 109.5 . . . no
H(25) C(20) H(27) 109.5 . . . no
H(26) C(20) H(27) 109.5 . . . no
C(19) C(21) H(28) 109.5 . . . no
C(19) C(21) H(29) 109.5 . . . no
C(19) C(21) H(30) 109.5 . . . no
H(28) C(21) H(29) 109.5 . . . no
H(28) C(21) H(30) 109.5 . . . no
H(29) C(21) H(30) 109.5 . . . no
C(17) C(22) H(31) 109.5 . . . no
C(17) C(22) H(32) 109.5 . . . no
C(17) C(22) H(33) 109.5 . . . no
H(31) C(22) H(32) 109.5 . . . no
H(31) C(22) H(33) 109.5 . . . no
H(32) C(22) H(33) 109.5 . . . no
Sn C(23) C(24) 121.4(8) . . . ?
Sn C(23) C(28) 122.3(8) . . . ?
C(24) C(23) C(28) 116(1) . . . ?
C(23) C(24) C(25) 122(1) . . . ?
C(23) C(24) H(34) 119.2 . . . no
C(25) C(24) H(34) 119.2 . . . no
C(24) C(25) C(26) 121(1) . . . ?
C(24) C(25) H(35) 119.4 . . . no
C(26) C(25) H(35) 119.4 . . . no
C(25) C(26) C(27) 119(1) . . . ?
C(25) C(26) H(36) 120.3 . . . no
C(27) C(26) H(36) 120.3 . . . no
C(26) C(27) C(28) 120(1) . . . ?
C(26) C(27) H(37) 120.2 . . . no
C(28) C(27) H(37) 120.2 . . . no
C(23) C(28) C(27) 122(1) . . . ?
C(23) C(28) H(38) 118.9 . . . no
C(27) C(28) H(38) 118.9 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn Cl 2.467(2) . . ?
Sn N(1) 2.552(6) . . ?
Sn C(1) 2.13(1) . . ?
Sn C(13) 2.160(7) . . ?
Sn C(23) 2.11(1) . . ?
O(1) C(7) 1.35(1) . . ?
O(1) C(8) 1.44(1) . . ?
N(1) C(7) 1.24(2) . . ?
N(1) C(9) 1.52(1) . . ?
C(1) C(2) 1.37(1) . . ?
C(1) C(6) 1.42(1) . . ?
C(2) C(3) 1.38(1) . . ?
C(2) H(1) 0.95 . . no
C(3) C(4) 1.41(2) . . ?
C(3) C(10) 1.51(1) . . ?
C(4) C(5) 1.37(1) . . ?
C(4) H(2) 0.95 . . no
C(5) C(6) 1.37(1) . . ?
C(5) H(3) 0.95 . . no
C(6) C(7) 1.47(1) . . ?
C(8) C(9) 1.52(1) . . ?
C(8) H(4) 0.95 . . no
C(8) H(5) 0.95 . . no
C(9) C(11) 1.49(1) . . ?
C(9) C(12) 1.47(2) . . ?
C(10) H(6) 0.95 . . no
C(10) H(7) 0.95 . . no
C(10) H(8) 0.95 . . no
C(11) H(9) 0.95 . . no
C(11) H(10) 0.95 . . no
C(11) H(11) 0.95 . . no
C(12) H(12) 0.95 . . no
C(12) H(13) 0.95 . . no
C(12) H(14) 0.95 . . no
C(13) C(14) 1.57(2) . . ?
C(13) C(18) 1.47(2) . . ?
C(13) H(15) 0.95 . . no
C(14) C(15) 1.55(2) . . ?
C(14) C(19) 1.49(2) . . ?
C(14) H(16) 0.95 . . no
C(15) C(16) 1.53(2) . . ?
C(15) H(17) 0.95 . . no
C(15) H(18) 0.95 . . no
C(16) C(17) 1.52(2) . . ?
C(16) H(19) 0.95 . . no
C(16) H(20) 0.95 . . no
C(17) C(18) 1.54(2) . . ?
C(17) C(22) 1.49(2) . . ?
C(17) H(21) 0.95 . . no
C(18) H(22) 0.95 . . no
C(18) H(23) 0.95 . . no
C(19) C(20) 1.53(2) . . ?
C(19) C(21) 1.52(2) . . ?
C(19) H(24) 0.95 . . no
C(20) H(25) 0.95 . . no
C(20) H(26) 0.95 . . no
C(20) H(27) 0.95 . . no
C(21) H(28) 0.95 . . no
C(21) H(29) 0.95 . . no
C(21) H(30) 0.95 . . no
C(22) H(31) 0.95 . . no
C(22) H(32) 0.95 . . no
C(22) H(33) 0.95 . . no
C(23) C(24) 1.41(1) . . ?
C(23) C(28) 1.38(1) . . ?
C(24) C(25) 1.38(2) . . ?
C(24) H(34) 0.95 . . no
C(25) C(26) 1.35(2) . . ?
C(25) H(35) 0.95 . . no
C(26) C(27) 1.39(2) . . ?
C(26) H(36) 0.95 . . no
C(27) C(28) 1.40(2) . . ?
C(27) H(37) 0.95 . . no
C(28) H(38) 0.95 . . no
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
Sn N(1) C(7) O(1) . . . . 172.9(7) no
Sn N(1) C(7) C(6) . . . . -8(1) no
Sn N(1) C(9) C(8) . . . . -166(1) no
Sn N(1) C(9) C(11) . . . . -47(2) no
Sn N(1) C(9) C(12) . . . . 76(2) no
Sn C(1) C(2) C(3) . . . . -177.2(8) no
Sn C(1) C(6) C(5) . . . . 178.0(7) no
Sn C(1) C(6) C(7) . . . . 0(1) no
Sn C(13) C(14) C(15) . . . . 178.8(9) no
Sn C(13) C(14) C(19) . . . . -51(1) no
Sn C(13) C(18) C(17) . . . . 176.3(8) no
Sn C(23) C(24) C(25) . . . . 178.6(9) no
Sn C(23) C(28) C(27) . . . . -177.0(8) no
Cl Sn N(1) C(7) . . . . -14(2) no
Cl Sn N(1) C(9) . . . . 159.2(8) no
Cl Sn C(1) C(2) . . . . -7.2(9) no
Cl Sn C(1) C(6) . . . . 173.9(7) no
Cl Sn C(13) C(14) . . . . -44.0(9) no
Cl Sn C(13) C(18) . . . . 87.1(7) no
Cl Sn C(23) C(24) . . . . -35.7(8) no
Cl Sn C(23) C(28) . . . . 139.0(8) no
O(1) C(7) N(1) C(9) . . . . -3(1) no
O(1) C(7) C(6) C(1) . . . . -174.3(9) no
O(1) C(7) C(6) C(5) . . . . 8(1) no
O(1) C(8) C(9) N(1) . . . . -9(1) no
O(1) C(8) C(9) C(11) . . . . -126(1) no
O(1) C(8) C(9) C(12) . . . . 108(1) no
N(1) Sn C(1) C(2) . . . . 176.4(9) no
N(1) Sn C(1) C(6) . . . . -2.6(7) no
N(1) Sn C(13) C(14) . . . . 126(1) no
N(1) Sn C(13) C(18) . . . . -103.0(8) no
N(1) Sn C(23) C(24) . . . . 152.3(8) no
N(1) Sn C(23) C(28) . . . . -33.0(8) no
N(1) C(7) O(1) C(8) . . . . -4(1) no
N(1) C(7) C(6) C(1) . . . . 6(2) no
N(1) C(7) C(6) C(5) . . . . -172(1) no
C(1) Sn N(1) C(7) . . . . 5.3(7) no
C(1) Sn N(1) C(9) . . . . 178(2) no
C(1) Sn C(13) C(14) . . . . 58.4(9) no
C(1) Sn C(13) C(18) . . . . -170.5(7) no
C(1) Sn C(23) C(24) . . . . -134.7(8) no
C(1) Sn C(23) C(28) . . . . 40.0(9) no
C(1) C(2) C(3) C(4) . . . . -3(2) no
C(1) C(2) C(3) C(10) . . . . 178(1) no
C(1) C(6) C(5) C(4) . . . . 1(1) no
C(2) C(1) Sn C(13) . . . . -109.9(8) no
C(2) C(1) Sn C(23) . . . . 92(1) no
C(2) C(1) C(6) C(5) . . . . -1(1) no
C(2) C(1) C(6) C(7) . . . . -179.0(8) no
C(2) C(3) C(4) C(5) . . . . 3(2) no
C(3) C(2) C(1) C(6) . . . . 2(2) no
C(3) C(4) C(5) C(6) . . . . -2(2) no
C(4) C(5) C(6) C(7) . . . . 179.2(9) no
C(5) C(4) C(3) C(10) . . . . -178(1) no
C(6) C(1) Sn C(13) . . . . 71.2(8) no
C(6) C(1) Sn C(23) . . . . -86.7(7) no
C(6) C(7) O(1) C(8) . . . . 176.9(9) no
C(6) C(7) N(1) C(9) . . . . 176.9(9) no
C(7) O(1) C(8) C(9) . . . . 8(1) no
C(7) N(1) Sn C(13) . . . . -126(1) no
C(7) N(1) Sn C(23) . . . . 119.0(8) no
C(7) N(1) C(9) C(8) . . . . 7(1) no
C(7) N(1) C(9) C(11) . . . . 126(1) no
C(7) N(1) C(9) C(12) . . . . -111(1) no
C(9) N(1) Sn C(13) . . . . 47(1) no
C(9) N(1) Sn C(23) . . . . -68(1) no
C(13) Sn C(23) C(24) . . . . 64.4(9) no
C(13) Sn C(23) C(28) . . . . -120.9(8) no
C(13) C(14) C(15) C(16) . . . . -50(1) no
C(13) C(14) C(19) C(20) . . . . 178.0(9) no
C(13) C(14) C(19) C(21) . . . . -57(1) no
C(13) C(18) C(17) C(16) . . . . 55(1) no
C(13) C(18) C(17) C(22) . . . . 180(1) no
C(14) C(13) Sn C(23) . . . . -144.1(9) no
C(14) C(13) C(18) C(17) . . . . -54(1) no
C(14) C(15) C(16) C(17) . . . . 56(2) no
C(15) C(14) C(13) C(18) . . . . 50(1) no
C(15) C(14) C(19) C(20) . . . . -55(1) no
C(15) C(14) C(19) C(21) . . . . 70(1) no
C(15) C(16) C(17) C(18) . . . . -57(2) no
C(15) C(16) C(17) C(22) . . . . 179(1) no
C(16) C(15) C(14) C(19) . . . . 180(1) no
C(18) C(13) Sn C(23) . . . . -13.0(8) no
C(18) C(13) C(14) C(19) . . . . -179.7(9) no
C(23) C(24) C(25) C(26) . . . . -1(2) no
C(23) C(28) C(27) C(26) . . . . -2(2) no
C(24) C(23) C(28) C(27) . . . . -2(2) no
C(24) C(25) C(26) C(27) . . . . -2(2) no
C(25) C(24) C(23) C(28) . . . . 4(2) no
C(25) C(26) C(27) C(28) . . . . 4(2) no
