#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:00:18 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178733 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/44/4084442.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_4084442
loop_
_publ_author_name
'Athukorala Arachchige, Kasun S.'
'Diamond, Louise M.'
'Knight, Fergus R.'
'Lechner, Marie-Luise'
'Slawin, Alexandra M. Z.'
'Woollins, J. Derek'
_publ_section_title
;
 Synthetic, Structural, and Spectroscopic Studies of Sterically Crowded
 Tin--Chalcogen Acenaphthenes
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              6089
_journal_paper_doi               10.1021/om500755w
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C43 H40 Cl2 O S2 Sn'
_chemical_formula_sum            'C43 H40 Cl2 O S2 Sn'
_chemical_formula_weight         826.50
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.996(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.0908(17)
_cell_length_b                   17.466(3)
_cell_length_c                   21.113(4)
_cell_measurement_reflns_used    5126
_cell_measurement_temperature    125
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.00
_cell_volume                     3639.8(11)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      125
_diffrn_detector_area_resol_mean 13.653
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku SCX mini'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1225
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31498
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.439
_diffrn_reflns_theta_min         1.527
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1688.00
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.56
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6680
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0718P)²+25.9433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                4194
_reflns_number_total             6680
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om500755w_si_002.cif
_cod_data_source_block           10
_cod_depositor_comments
'Adding full bibliography for 4084433--4084444.cif.'
_cod_database_code               4084442
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sn1 Sn 0.18784(5) 0.15911(3) 0.24928(2) 0.02175(15) Uani 1 4 d .
Cl1 Cl 0.01888(18) 0.06330(10) 0.20986(9) 0.0334(4) Uani 1 4 d .
Cl2 Cl 0.15291(17) 0.16859(11) 0.35896(8) 0.0309(4) Uani 1 4 d .
S1 S 0.23931(16) 0.15936(10) 0.11739(8) 0.0233(4) Uani 1 4 d .
S21 S 0.40834(18) 0.27452(10) 0.27780(8) 0.0243(4) Uani 1 4 d .
O41 O 0.1754(8) 0.6137(4) 0.6323(3) 0.066(2) Uani 1 4 d .
C1 C 0.0785(7) 0.2577(4) 0.2066(3) 0.0212(15) Uani 1 4 d .
C2 C 0.0054(7) 0.2992(4) 0.2424(3) 0.0257(16) Uani 1 4 d .
C3 C -0.0753(7) 0.3627(4) 0.2179(4) 0.0298(17) Uani 1 4 d .
C4 C -0.0824(7) 0.3833(4) 0.1546(4) 0.0267(16) Uani 1 4 d .
C5 C -0.0073(6) 0.3422(4) 0.1172(3) 0.0225(14) Uani 1 4 d .
C6 C -0.0214(7) 0.3713(4) 0.0539(3) 0.0270(16) Uani 1 4 d .
C7 C 0.0498(7) 0.3388(5) 0.0123(4) 0.0340(17) Uani 1 4 d .
C8 C 0.1333(7) 0.2752(4) 0.0340(4) 0.0315(17) Uani 1 4 d .
C9 C 0.1469(7) 0.2455(4) 0.0958(3) 0.0245(15) Uani 1 4 d .
C10 C 0.0755(6) 0.2786(4) 0.1408(3) 0.0212(14) Uani 1 4 d .
C11 C -0.1600(7) 0.4456(4) 0.1132(4) 0.0296(17) Uani 1 4 d .
C12 C -0.1236(8) 0.4364(4) 0.0456(4) 0.0327(18) Uani 1 4 d .
C13 C 0.4142(7) 0.1846(4) 0.1274(3) 0.0235(15) Uani 1 4 d .
C14 C 0.5058(7) 0.1236(4) 0.1394(3) 0.0267(16) Uani 1 4 d .
C15 C 0.6426(8) 0.1374(5) 0.1487(4) 0.0361(19) Uani 1 4 d .
C16 C 0.6885(8) 0.2119(5) 0.1446(4) 0.039(2) Uani 1 4 d .
C17 C 0.5988(8) 0.2722(5) 0.1336(4) 0.0362(19) Uani 1 4 d .
C18 C 0.4605(7) 0.2590(4) 0.1252(3) 0.0291(17) Uani 1 4 d .
C21 C 0.3665(6) 0.0906(4) 0.2701(3) 0.0237(15) Uani 1 4 d .
C22 C 0.3541(7) 0.0132(4) 0.2641(3) 0.0271(16) Uani 1 4 d .
C23 C 0.4650(7) -0.0390(4) 0.2812(3) 0.0278(16) Uani 1 4 d .
C24 C 0.5906(7) -0.0087(4) 0.3053(3) 0.0243(15) Uani 1 4 d .
C25 C 0.6054(7) 0.0710(4) 0.3089(3) 0.0213(15) Uani 1 4 d .
C26 C 0.7410(7) 0.0936(4) 0.3318(3) 0.0292(17) Uani 1 4 d .
C27 C 0.7733(7) 0.1696(5) 0.3364(4) 0.0340(18) Uani 1 4 d .
C28 C 0.6687(7) 0.2241(5) 0.3194(4) 0.0317(17) Uani 1 4 d .
C29 C 0.5353(7) 0.2031(4) 0.2993(3) 0.0246(15) Uani 1 4 d .
C30 C 0.4971(7) 0.1242(4) 0.2924(3) 0.0210(14) Uani 1 4 d .
C31 C 0.7259(7) -0.0453(5) 0.3316(4) 0.0329(18) Uani 1 4 d .
C32 C 0.8281(7) 0.0224(4) 0.3450(4) 0.0332(18) Uani 1 4 d .
C33 C 0.3982(8) 0.3188(4) 0.3533(4) 0.0295(17) Uani 1 4 d .
C34 C 0.3202(9) 0.3847(5) 0.3485(4) 0.040(2) Uani 1 4 d .
C35 C 0.3104(10) 0.4233(5) 0.4052(4) 0.049(2) Uani 1 4 d .
C36 C 0.3782(10) 0.3966(5) 0.4645(4) 0.048(2) Uani 1 4 d .
C37 C 0.4530(10) 0.3301(5) 0.4679(4) 0.046(2) Uani 1 4 d .
C38 C 0.4624(8) 0.2905(5) 0.4127(4) 0.0383(19) Uani 1 4 d .
C42 C 0.2550(11) 0.5648(6) 0.6015(5) 0.066(3) Uani 1 4 d .
C43 C 0.2040(15) 0.5690(9) 0.5310(6) 0.101(5) Uani 1 4 d .
C44 C 0.097(2) 0.6221(14) 0.5247(9) 0.235(16) Uani 1 4 d .
C45 C 0.0583(14) 0.6297(11) 0.5859(9) 0.138(8) Uani 1 4 d .
C46 C 0.5633(18) 0.5612(18) -0.0050(8) 0.210(16) Uani 1 4 d .
C47 C 0.5045(10) 0.5382(7) 0.0488(4) 0.059(3) Uani 1 4 d .
C48 C 0.4840(14) 0.4469(9) 0.0566(8) 0.098(5) Uani 1 4 d .
H2 H 0.00926 0.28446 0.28605 0.0309 Uiso 1 4 calc R
H3 H -0.12356 0.39053 0.24452 0.0358 Uiso 1 4 calc R
H7 H 0.04317 0.35847 -0.03018 0.0408 Uiso 1 4 calc R
H8 H 0.18198 0.25194 0.00518 0.0378 Uiso 1 4 calc R
H11A H -0.13248 0.49674 0.13164 0.0355 Uiso 1 4 calc R
H11B H -0.25871 0.43939 0.11006 0.0355 Uiso 1 4 calc R
H12A H -0.20506 0.42353 0.01236 0.0392 Uiso 1 4 calc R
H12B H -0.08339 0.48414 0.03269 0.0392 Uiso 1 4 calc R
H14 H 0.47345 0.07272 0.14102 0.0321 Uiso 1 4 calc R
H15 H 0.70531 0.09627 0.15783 0.0433 Uiso 1 4 calc R
H16 H 0.78282 0.22135 0.14945 0.0466 Uiso 1 4 calc R
H17 H 0.63152 0.32301 0.13164 0.0434 Uiso 1 4 calc R
H18 H 0.39836 0.30053 0.11809 0.0349 Uiso 1 4 calc R
H22 H 0.26661 -0.00744 0.24761 0.0326 Uiso 1 4 calc R
H23 H 0.45203 -0.09266 0.27607 0.0333 Uiso 1 4 calc R
H27 H 0.86469 0.18549 0.3507 0.0408 Uiso 1 4 calc R
H28 H 0.69123 0.27694 0.32196 0.0380 Uiso 1 4 calc R
H31A H 0.75048 -0.0812 0.29964 0.0395 Uiso 1 4 calc R
H31B H 0.72414 -0.07367 0.37203 0.0395 Uiso 1 4 calc R
H32A H 0.8791 0.02156 0.39039 0.0399 Uiso 1 4 calc R
H32B H 0.89313 0.02004 0.31578 0.0399 Uiso 1 4 calc R
H34 H 0.27447 0.4033 0.30744 0.0475 Uiso 1 4 calc R
H35 H 0.25652 0.46819 0.40286 0.0583 Uiso 1 4 calc R
H36 H 0.37345 0.42387 0.50292 0.0578 Uiso 1 4 calc R
H37 H 0.49851 0.31132 0.50893 0.0547 Uiso 1 4 calc R
H38 H 0.51266 0.24424 0.41543 0.0459 Uiso 1 4 calc R
H42A H 0.24913 0.51154 0.61656 0.0790 Uiso 1 4 calc R
H42B H 0.35102 0.58105 0.6124 0.0790 Uiso 1 4 calc R
H43A H 0.27523 0.58738 0.50871 0.1210 Uiso 1 4 calc R
H43B H 0.17097 0.51853 0.51306 0.1210 Uiso 1 4 calc R
H44A H 0.01893 0.60427 0.49157 0.2821 Uiso 1 4 calc R
H44B H 0.12647 0.6724 0.51087 0.2821 Uiso 1 4 calc R
H45A H 0.02591 0.68222 0.59154 0.1655 Uiso 1 4 calc R
H45B H -0.01464 0.59297 0.58929 0.1655 Uiso 1 4 calc R
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Sn Sn -0.6537 1.4246
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cl1 Sn1 Cl2 98.32(7) yes . .
Cl1 Sn1 S1 85.72(6) yes . .
Cl1 Sn1 C1 98.49(17) yes . .
Cl1 Sn1 C21 100.88(19) yes . .
Cl2 Sn1 S1 175.63(6) yes . .
Cl2 Sn1 C1 100.53(19) yes . .
Cl2 Sn1 C21 97.25(19) yes . .
S1 Sn1 C1 77.13(19) yes . .
S1 Sn1 C21 83.55(19) yes . .
C1 Sn1 C21 151.4(3) yes . .
Sn1 S1 C9 93.3(2) yes . .
Sn1 S1 C13 104.6(2) yes . .
C9 S1 C13 105.9(3) yes . .
C29 S21 C33 104.3(3) yes . .
C42 O41 C45 106.0(10) yes . .
Sn1 C1 C2 118.9(5) yes . .
Sn1 C1 C10 121.2(5) yes . .
C2 C1 C10 119.8(6) yes . .
C1 C2 C3 123.4(7) yes . .
C2 C3 C4 118.2(7) yes . .
C3 C4 C5 119.4(6) yes . .
C3 C4 C11 132.0(7) yes . .
C5 C4 C11 108.7(6) yes . .
C4 C5 C6 113.0(6) yes . .
C4 C5 C10 123.6(6) yes . .
C6 C5 C10 123.4(7) yes . .
C5 C6 C7 119.8(6) yes . .
C5 C6 C12 108.0(6) yes . .
C7 C6 C12 132.2(7) yes . .
C6 C7 C8 118.4(7) yes . .
C7 C8 C9 122.5(7) yes . .
S1 C9 C8 120.2(6) yes . .
S1 C9 C10 118.8(5) yes . .
C8 C9 C10 120.6(6) yes . .
C1 C10 C5 115.6(6) yes . .
C1 C10 C9 129.1(6) yes . .
C5 C10 C9 115.3(6) yes . .
C4 C11 C12 105.3(6) yes . .
C6 C12 C11 104.9(6) yes . .
S1 C13 C14 115.6(5) yes . .
S1 C13 C18 124.0(5) yes . .
C14 C13 C18 120.4(6) yes . .
C13 C14 C15 119.9(7) yes . .
C14 C15 C16 119.5(7) yes . .
C15 C16 C17 120.7(7) yes . .
C16 C17 C18 120.1(7) yes . .
C13 C18 C17 119.3(7) yes . .
Sn1 C21 C22 118.7(5) yes . .
Sn1 C21 C30 121.3(5) yes . .
C22 C21 C30 119.9(6) yes . .
C21 C22 C23 123.9(6) yes . .
C22 C23 C24 117.6(6) yes . .
C23 C24 C25 118.9(6) yes . .
C23 C24 C31 132.2(7) yes . .
C25 C24 C31 108.9(6) yes . .
C24 C25 C26 112.4(6) yes . .
C24 C25 C30 124.6(6) yes . .
C26 C25 C30 123.0(6) yes . .
C25 C26 C27 119.8(6) yes . .
C25 C26 C32 108.6(6) yes . .
C27 C26 C32 131.6(7) yes . .
C26 C27 C28 118.8(7) yes . .
C27 C28 C29 122.2(7) yes . .
S21 C29 C28 120.0(6) yes . .
S21 C29 C30 119.0(5) yes . .
C28 C29 C30 120.9(6) yes . .
C21 C30 C25 115.0(6) yes . .
C21 C30 C29 129.7(6) yes . .
C25 C30 C29 115.3(6) yes . .
C24 C31 C32 105.1(6) yes . .
C26 C32 C31 104.7(6) yes . .
S21 C33 C34 115.4(5) yes . .
S21 C33 C38 123.5(6) yes . .
C34 C33 C38 121.1(7) yes . .
C33 C34 C35 118.6(7) yes . .
C34 C35 C36 120.5(8) yes . .
C35 C36 C37 119.7(8) yes . .
C36 C37 C38 120.8(7) yes . .
C33 C38 C37 119.3(8) yes . .
O41 C42 C43 108.8(9) yes . .
C42 C43 C44 103.1(13) yes . .
C43 C44 C45 108.9(15) yes . .
O41 C45 C44 105.3(14) yes . .
C47 C46 C47 88.0(15) yes . 3_665
C47 C46 C48 125.2(19) yes . 3_665
C47 C46 C48 53.3(15) yes 3_665 3_665
C46 C47 C46 92.0(13) yes . 3_665
C46 C47 C48 115.8(15) yes . .
C46 C47 C48 33.0(8) yes 3_665 .
C46 C48 C47 93.7(19) yes 3_665 .
C1 C2 H2 118.279 no . .
C3 C2 H2 118.278 no . .
C2 C3 H3 120.874 no . .
C4 C3 H3 120.882 no . .
C6 C7 H7 120.803 no . .
C8 C7 H7 120.807 no . .
C7 C8 H8 118.750 no . .
C9 C8 H8 118.745 no . .
C4 C11 H11A 110.689 no . .
C4 C11 H11B 110.688 no . .
C12 C11 H11A 110.695 no . .
C12 C11 H11B 110.696 no . .
H11A C11 H11B 108.798 no . .
C6 C12 H12A 110.762 no . .
C6 C12 H12B 110.768 no . .
C11 C12 H12A 110.773 no . .
C11 C12 H12B 110.774 no . .
H12A C12 H12B 108.841 no . .
C13 C14 H14 120.027 no . .
C15 C14 H14 120.041 no . .
C14 C15 H15 120.241 no . .
C16 C15 H15 120.248 no . .
C15 C16 H16 119.634 no . .
C17 C16 H16 119.649 no . .
C16 C17 H17 119.924 no . .
C18 C17 H17 119.946 no . .
C13 C18 H18 120.364 no . .
C17 C18 H18 120.347 no . .
C21 C22 H22 118.069 no . .
C23 C22 H22 118.061 no . .
C22 C23 H23 121.189 no . .
C24 C23 H23 121.198 no . .
C26 C27 H27 120.581 no . .
C28 C27 H27 120.592 no . .
C27 C28 H28 118.912 no . .
C29 C28 H28 118.917 no . .
C24 C31 H31A 110.725 no . .
C24 C31 H31B 110.726 no . .
C32 C31 H31A 110.736 no . .
C32 C31 H31B 110.731 no . .
H31A C31 H31B 108.813 no . .
C26 C32 H32A 110.825 no . .
C26 C32 H32B 110.817 no . .
C31 C32 H32A 110.814 no . .
C31 C32 H32B 110.812 no . .
H32A C32 H32B 108.878 no . .
C33 C34 H34 120.699 no . .
C35 C34 H34 120.707 no . .
C34 C35 H35 119.781 no . .
C36 C35 H35 119.762 no . .
C35 C36 H36 120.161 no . .
C37 C36 H36 120.164 no . .
C36 C37 H37 119.597 no . .
C38 C37 H37 119.607 no . .
C33 C38 H38 120.323 no . .
C37 C38 H38 120.331 no . .
O41 C42 H42A 109.936 no . .
O41 C42 H42B 109.937 no . .
C43 C42 H42A 109.932 no . .
C43 C42 H42B 109.929 no . .
H42A C42 H42B 108.329 no . .
C42 C43 H43A 111.135 no . .
C42 C43 H43B 111.141 no . .
C44 C43 H43A 111.138 no . .
C44 C43 H43B 111.138 no . .
H43A C43 H43B 109.098 no . .
C43 C44 H44A 109.902 no . .
C43 C44 H44B 109.900 no . .
C45 C44 H44A 109.912 no . .
C45 C44 H44B 109.904 no . .
H44A C44 H44B 108.301 no . .
O41 C45 H45A 110.690 no . .
O41 C45 H45B 110.678 no . .
C44 C45 H45A 110.684 no . .
C44 C45 H45B 110.671 no . .
H45A C45 H45B 108.788 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Sn1 Cl1 2.4104(18) yes .
Sn1 Cl2 2.4194(19) yes .
Sn1 S1 2.9368(19) yes .
Sn1 C1 2.140(6) yes .
Sn1 C21 2.132(7) yes .
S1 C9 1.778(7) yes .
S1 C13 1.788(7) yes .
S21 C29 1.777(7) yes .
S21 C33 1.793(8) yes .
O41 C42 1.418(14) yes .
O41 C45 1.397(15) yes .
C1 C2 1.368(10) yes .
C1 C10 1.432(10) yes .
C2 C3 1.409(10) yes .
C3 C4 1.371(11) yes .
C4 C5 1.400(10) yes .
C4 C11 1.509(10) yes .
C5 C6 1.410(10) yes .
C5 C10 1.417(9) yes .
C6 C7 1.367(11) yes .
C6 C12 1.521(10) yes .
C7 C8 1.412(11) yes .
C8 C9 1.384(10) yes .
C9 C10 1.428(10) yes .
C11 C12 1.554(11) yes .
C13 C14 1.399(10) yes .
C13 C18 1.385(10) yes .
C14 C15 1.375(10) yes .
C15 C16 1.391(12) yes .
C16 C17 1.377(11) yes .
C17 C18 1.389(10) yes .
C21 C22 1.362(10) yes .
C21 C30 1.429(9) yes .
C22 C23 1.430(10) yes .
C23 C24 1.370(10) yes .
C24 C25 1.402(10) yes .
C24 C31 1.505(10) yes .
C25 C26 1.409(9) yes .
C25 C30 1.421(9) yes .
C26 C27 1.366(11) yes .
C26 C32 1.514(11) yes .
C27 C28 1.411(10) yes .
C28 C29 1.374(10) yes .
C29 C30 1.431(10) yes .
C31 C32 1.556(11) yes .
C33 C34 1.387(11) yes .
C33 C38 1.377(10) yes .
C34 C35 1.394(12) yes .
C35 C36 1.379(11) yes .
C36 C37 1.379(13) yes .
C37 C38 1.376(12) yes .
C42 C43 1.472(16) yes .
C43 C44 1.41(3) yes .
C44 C45 1.43(3) yes .
C46 C47 1.44(2) yes .
C46 C47 2.02(3) yes 3_665
C46 C48 1.10(2) yes 3_665
C47 C48 1.62(2) yes .
C2 H2 0.950 no .
C3 H3 0.950 no .
C7 H7 0.950 no .
C8 H8 0.950 no .
C11 H11A 0.990 no .
C11 H11B 0.990 no .
C12 H12A 0.990 no .
C12 H12B 0.990 no .
C14 H14 0.950 no .
C15 H15 0.950 no .
C16 H16 0.950 no .
C17 H17 0.950 no .
C18 H18 0.950 no .
C22 H22 0.950 no .
C23 H23 0.950 no .
C27 H27 0.950 no .
C28 H28 0.950 no .
C31 H31A 0.990 no .
C31 H31B 0.990 no .
C32 H32A 0.990 no .
C32 H32B 0.990 no .
C34 H34 0.950 no .
C35 H35 0.950 no .
C36 H36 0.950 no .
C37 H37 0.950 no .
C38 H38 0.950 no .
C42 H42A 0.990 no .
C42 H42B 0.990 no .
C43 H43A 0.990 no .
C43 H43B 0.990 no .
C44 H44A 0.990 no .
C44 H44B 0.990 no .
C45 H45A 0.990 no .
C45 H45B 0.990 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Sn1 S21 2.9698(19) no .
Sn1 C29 3.530(7) no .
Cl1 C22 3.451(7) no .
Cl2 C2 3.458(7) no .
S21 C1 3.368(6) no .
S21 C13 3.554(7) no .
S21 C18 3.381(8) no .
S21 C21 3.239(7) no .
C1 C4 2.813(9) no .
C2 C5 2.725(10) no .
C3 C10 2.856(11) no .
C5 C8 2.739(11) no .
C6 C9 2.806(10) no .
C7 C10 2.870(10) no .
C8 C13 3.478(9) no .
C8 C18 3.470(10) no .
C9 C18 3.104(10) no .
C13 C16 2.758(11) no .
C13 C21 3.550(10) no .
C13 C29 3.595(9) no .
C13 C30 3.568(9) no .
C14 C17 2.772(11) no .
C14 C21 3.397(11) no .
C14 C30 3.250(10) no .
C15 C18 2.785(11) no .
C21 C24 2.825(9) no .
C22 C25 2.711(9) no .
C23 C30 2.872(10) no .
C25 C28 2.746(10) no .
C26 C29 2.802(10) no .
C27 C30 2.862(9) no .
C28 C33 3.393(11) no .
C28 C38 3.356(12) no .
C29 C38 3.055(11) no .
C33 C36 2.757(12) no .
C34 C37 2.768(11) no .
C35 C38 2.766(12) no .
C48 C48 3.09(2) no 3_665
O41 C3 3.540(11) no 3_566
O41 C28 3.298(10) no 3_666
C3 O41 3.540(11) no 3_566
C4 C32 3.533(10) no 2_655
C5 C31 3.438(10) no 2_655
C8 C44 3.59(2) no 2_545
C11 C32 3.545(10) no 2_655
C11 C48 3.542(15) no 1_455
C13 C37 3.479(11) no 4_554
C17 C48 3.536(17) no .
C23 C48 3.365(17) no 2_645
C24 C47 3.509(13) no 2_645
C24 C48 3.254(18) no 2_645
C25 C47 3.460(13) no 2_645
C28 O41 3.298(10) no 3_666
C31 C5 3.438(10) no 2_645
C31 C48 3.486(18) no 2_645
C32 C4 3.533(10) no 2_645
C32 C11 3.545(10) no 2_645
C37 C13 3.479(11) no 4_555
C44 C8 3.59(2) no 2_555
C47 C24 3.509(13) no 2_655
C47 C25 3.460(13) no 2_655
C48 C11 3.542(15) no 1_655
C48 C17 3.536(17) no .
C48 C23 3.365(17) no 2_655
C48 C24 3.254(18) no 2_655
C48 C31 3.486(18) no 2_655
Sn1 H2 3.0372 no .
Sn1 H22 3.0177 no .
Cl1 H22 2.7536 no .
Cl2 H2 2.7639 no .
S1 H8 2.8271 no .
S1 H14 2.7624 no .
S1 H18 2.9404 no .
S21 H18 3.3831 no .
S21 H28 2.8131 no .
S21 H34 2.7617 no .
S21 H38 2.9257 no .
O41 H43A 3.0201 no .
O41 H43B 3.0084 no .
O41 H44A 3.0651 no .
O41 H44B 2.7089 no .
C1 H3 3.2949 no .
C2 H34 3.3184 no .
C3 H11A 2.9481 no .
C3 H11B 2.9410 no .
C4 H2 3.2360 no .
C4 H12A 3.0821 no .
C4 H12B 3.1170 no .
C5 H3 3.2591 no .
C5 H7 3.2687 no .
C5 H11A 3.0219 no .
C5 H11B 3.0296 no .
C5 H12A 3.0105 no .
C5 H12B 3.0578 no .
C6 H8 3.2383 no .
C6 H11A 3.0859 no .
C6 H11B 3.1212 no .
C7 H12A 2.9675 no .
C7 H12B 2.9460 no .
C8 H18 2.9199 no .
C9 H7 3.3032 no .
C9 H18 2.6620 no .
C10 H2 3.2740 no .
C10 H8 3.2929 no .
C10 H18 3.4116 no .
C11 H3 2.8849 no .
C12 H7 2.8922 no .
C13 H8 3.3194 no .
C13 H15 3.2619 no .
C13 H17 3.2528 no .
C14 H16 3.2447 no .
C14 H18 3.2745 no .
C15 H17 3.2614 no .
C16 H14 3.2497 no .
C16 H18 3.2556 no .
C17 H15 3.2614 no .
C18 H8 3.3727 no .
C18 H14 3.2705 no .
C18 H16 3.2530 no .
C21 H14 3.1485 no .
C21 H23 3.3111 no .
C22 H14 3.2540 no .
C23 H14 3.5607 no .
C23 H31A 2.9203 no .
C23 H31B 2.9661 no .
C24 H22 3.2429 no .
C24 H32A 3.1321 no .
C24 H32B 3.0562 no .
C25 H14 3.5181 no .
C25 H15 3.5666 no .
C25 H23 3.2566 no .
C25 H27 3.2648 no .
C25 H31A 3.0611 no .
C25 H31B 2.9892 no .
C25 H32A 3.0590 no .
C25 H32B 3.0112 no .
C26 H28 3.2417 no .
C26 H31A 3.1332 no .
C26 H31B 3.0566 no .
C27 H32A 2.9356 no .
C27 H32B 2.9479 no .
C28 H38 2.8357 no .
C29 H27 3.2897 no .
C29 H38 2.6101 no .
C30 H14 3.2796 no .
C30 H22 3.2666 no .
C30 H28 3.2925 no .
C30 H38 3.3174 no .
C31 H23 2.8891 no .
C32 H27 2.8710 no .
C33 H28 3.2449 no .
C33 H35 3.2515 no .
C33 H37 3.2339 no .
C34 H2 3.5959 no .
C34 H36 3.2649 no .
C34 H38 3.2637 no .
C35 H37 3.2401 no .
C36 H34 3.2661 no .
C36 H38 3.2527 no .
C37 H35 3.2410 no .
C38 H28 3.3008 no .
C38 H34 3.2647 no .
C38 H36 3.2512 no .
C42 H44A 3.0384 no .
C42 H44B 2.7994 no .
C42 H45A 3.0638 no .
C42 H45B 2.7234 no .
C43 H45A 3.1190 no .
C43 H45B 2.7728 no .
C44 H42A 2.9340 no .
C44 H42B 2.9217 no .
C45 H42A 2.8045 no .
C45 H42B 3.0117 no .
C45 H43A 3.0778 no .
C45 H43B 2.8549 no .
H2 H3 2.3471 no .
H2 H34 3.3424 no .
H3 H11A 3.0067 no .
H3 H11B 3.0063 no .
H7 H8 2.3551 no .
H7 H12A 3.0508 no .
H7 H12B 2.9859 no .
H8 H18 3.0011 no .
H11A H12A 2.7833 no .
H11A H12B 2.2558 no .
H11B H12A 2.2559 no .
H11B H12B 2.7587 no .
H14 H15 2.3289 no .
H15 H16 2.3395 no .
H16 H17 2.3209 no .
H17 H18 2.3434 no .
H22 H23 2.3685 no .
H23 H31A 2.9554 no .
H23 H31B 3.0727 no .
H27 H28 2.3541 no .
H27 H32A 2.9784 no .
H27 H32B 3.0107 no .
H28 H38 2.9909 no .
H31A H32A 2.7465 no .
H31A H32B 2.2607 no .
H31B H32A 2.2605 no .
H31B H32B 2.7998 no .
H34 H35 2.3511 no .
H35 H36 2.3277 no .
H36 H37 2.3252 no .
H37 H38 2.3253 no .
H42A H43A 2.6941 no .
H42A H43B 2.1669 no .
H42A H44A 3.5263 no .
H42A H45B 2.9668 no .
H42B H43A 2.1665 no .
H42B H43B 2.7034 no .
H42B H44B 3.2025 no .
H43A H44A 2.5530 no .
H43A H44B 2.1187 no .
H43B H44A 2.1244 no .
H43B H44B 2.7236 no .
H43B H45B 3.0070 no .
H44A H45A 2.5003 no .
H44A H45B 2.1681 no .
H44B H45A 2.1630 no .
H44B H45B 2.7701 no .
Cl1 H3 3.2751 no 2_545
Cl1 H11A 3.5028 no 2_545
Cl1 H15 3.1789 no 1_455
Cl1 H32B 2.8916 no 1_455
Cl1 H42A 3.5902 no 4_554
Cl2 H7 2.8294 no 4_555
Cl2 H8 3.3417 no 4_555
Cl2 H11A 3.0180 no 2_545
Cl2 H27 2.8923 no 1_455
Cl2 H45A 3.4528 no 3_566
S1 H36 3.3386 no 4_554
S1 H42A 2.9868 no 4_554
S1 H44A 3.2429 no 2_545
S21 H23 3.0539 no 2_655
S21 H31A 3.2408 no 2_655
O41 H2 3.3091 no 3_566
O41 H3 2.7593 no 3_566
O41 H22 3.0478 no 4_555
O41 H27 3.5578 no 3_666
O41 H28 2.4194 no 3_666
C1 H16 3.0441 no 1_455
C1 H31A 3.3175 no 2_655
C2 H16 2.9856 no 1_455
C2 H27 3.5412 no 1_455
C2 H31A 3.4823 no 2_655
C2 H45A 3.5997 no 3_566
C3 H16 3.0617 no 1_455
C3 H17 3.2107 no 1_455
C3 H22 3.1597 no 2_555
C3 H31A 3.5136 no 2_655
C3 H32B 3.4610 no 2_655
C4 H16 3.1309 no 1_455
C4 H17 3.0160 no 1_455
C4 H22 3.5993 no 2_555
C4 H31A 3.3451 no 2_655
C4 H32A 3.4280 no 2_655
C4 H32B 3.0406 no 2_655
C5 H16 3.1625 no 1_455
C5 H31A 3.1141 no 2_655
C5 H31B 3.1792 no 2_655
C5 H32A 3.4058 no 2_655
C5 H32B 3.5069 no 2_655
C6 H12B 3.4112 no 3_565
C6 H31B 3.2277 no 2_655
C6 H32A 3.1040 no 2_655
C7 H12B 3.2740 no 3_565
C7 H27 3.5580 no 4_454
C7 H31B 3.3454 no 2_655
C7 H44B 3.3887 no 2_545
C7 H45A 3.4884 no 2_545
C8 H31B 3.4327 no 2_655
C8 H44A 3.3496 no 2_545
C8 H44B 3.1560 no 2_545
C8 H45A 3.2370 no 2_545
C9 H31B 3.4298 no 2_655
C9 H44A 3.3175 no 2_545
C9 H44B 3.4252 no 2_545
C10 H16 3.1590 no 1_455
C10 H31A 3.1223 no 2_655
C10 H31B 3.3240 no 2_655
C11 H17 3.0827 no 1_455
C11 H22 3.4315 no 2_555
C11 H32A 3.1449 no 2_655
C11 H32B 3.0840 no 2_655
C12 H12B 3.2336 no 3_565
C12 H32A 2.9558 no 2_655
C12 H32A 3.3643 no 4_454
C13 H36 3.1966 no 4_554
C13 H37 2.8057 no 4_554
C14 H36 3.0280 no 4_554
C14 H37 2.9657 no 4_554
C14 H42A 3.4629 no 4_554
C15 H35 3.3783 no 2_645
C15 H37 3.1366 no 4_554
C16 H37 3.1243 no 4_554
C17 H11B 3.3365 no 1_655
C17 H23 3.1429 no 2_655
C17 H37 2.9951 no 4_554
C18 H23 3.3273 no 2_655
C18 H31B 3.4728 no 2_655
C18 H37 2.8418 no 4_554
C22 H3 3.1395 no 2_545
C22 H11A 3.4602 no 2_545
C22 H11B 3.2720 no 2_545
C22 H42A 3.1052 no 4_554
C22 H42B 3.5956 no 4_554
C23 H3 3.5922 no 2_545
C23 H11B 3.4252 no 2_545
C23 H17 3.3001 no 2_645
C23 H42B 3.5863 no 4_554
C24 H34 3.3505 no 2_645
C27 H2 3.4457 no 1_655
C27 H7 3.5218 no 4_655
C27 H45A 3.4407 no 3_666
C31 H18 3.2408 no 2_645
C31 H34 3.0693 no 2_645
C32 H11A 3.0414 no 2_645
C32 H12B 3.3153 no 2_645
C33 H42B 3.0382 no 3_666
C34 H31A 3.1169 no 2_655
C34 H42B 3.3026 no 3_666
C35 H15 3.2920 no 2_655
C35 H42B 3.5137 no 3_666
C35 H43B 3.3569 no .
C35 H45B 3.0238 no 3_566
C36 H8 3.4772 no 4_555
C36 H42B 3.4790 no 3_666
C36 H43A 3.4362 no 3_666
C36 H43B 3.2939 no .
C37 H8 3.3226 no 4_555
C37 H42B 3.2549 no 3_666
C37 H43A 3.0468 no 3_666
C38 H42B 3.0447 no 3_666
C38 H43A 3.5336 no 3_666
C42 H14 3.2507 no 4_555
C42 H22 3.2233 no 4_555
C42 H28 3.1906 no 3_666
C42 H36 3.5855 no .
C43 H35 3.3607 no .
C43 H36 3.1819 no .
C44 H8 3.5675 no 2_555
C45 H2 3.2852 no 3_566
C45 H3 3.5213 no 3_566
C45 H8 3.4927 no 2_555
C45 H27 3.5195 no 3_666
C45 H28 3.2847 no 3_666
C46 H11B 3.4415 no 1_655
C46 H11B 3.3961 no 3_565
C46 H12A 3.3205 no 1_655
C46 H12A 3.5961 no 3_565
C46 H17 3.5937 no 3_665
C46 H18 3.4729 no 3_665
C46 H31B 3.3421 no 4_554
C47 H11B 3.0125 no 1_655
C47 H12A 3.1020 no 3_565
C48 H11B 2.6104 no 1_655
C48 H12A 3.4784 no 1_655
C48 H17 2.9030 no .
C48 H18 3.0714 no .
C48 H23 3.5257 no 2_655
C48 H31B 2.8511 no 2_655
H2 O41 3.3091 no 3_566
H2 C27 3.4457 no 1_455
H2 C45 3.2852 no 3_566
H2 H16 3.4662 no 1_455
H2 H27 2.7941 no 1_455
H2 H28 3.4500 no 1_455
H2 H45A 2.7432 no 3_566
H2 H45B 3.3843 no 3_566
H3 Cl1 3.2751 no 2_555
H3 O41 2.7593 no 3_566
H3 C22 3.1395 no 2_555
H3 C23 3.5922 no 2_555
H3 C45 3.5213 no 3_566
H3 H16 3.5867 no 1_455
H3 H17 3.2757 no 1_455
H3 H22 2.3209 no 2_555
H3 H23 3.2653 no 2_555
H3 H28 3.3723 no 1_455
H3 H45B 3.5079 no 3_566
H7 Cl2 2.8294 no 4_554
H7 C27 3.5218 no 4_454
H7 H11A 3.5495 no 3_565
H7 H12B 2.7809 no 3_565
H7 H27 2.8767 no 4_454
H7 H32A 2.9648 no 4_454
H7 H45A 3.3564 no 2_545
H8 Cl2 3.3417 no 4_554
H8 C36 3.4772 no 4_554
H8 C37 3.3226 no 4_554
H8 C44 3.5675 no 2_545
H8 C45 3.4927 no 2_545
H8 H37 3.3651 no 4_554
H8 H44A 3.2901 no 2_545
H8 H44B 3.3607 no 2_545
H8 H45A 2.8762 no 2_545
H11A Cl1 3.5028 no 2_555
H11A Cl2 3.0180 no 2_555
H11A C22 3.4602 no 2_555
H11A C32 3.0414 no 2_655
H11A H7 3.5495 no 3_565
H11A H22 3.1259 no 2_555
H11A H32A 2.7269 no 2_655
H11A H32B 2.4732 no 2_655
H11B C17 3.3365 no 1_455
H11B C22 3.2720 no 2_555
H11B C23 3.4252 no 2_555
H11B C46 3.4415 no 1_455
H11B C46 3.3961 no 3_565
H11B C47 3.0125 no 1_455
H11B C48 2.6104 no 1_455
H11B H17 2.4034 no 1_455
H11B H22 3.1620 no 2_555
H11B H23 3.4421 no 2_555
H12A C46 3.3205 no 1_455
H12A C46 3.5961 no 3_565
H12A C47 3.1020 no 3_565
H12A C48 3.4784 no 1_455
H12A H32A 3.0301 no 4_454
H12B C6 3.4112 no 3_565
H12B C7 3.2740 no 3_565
H12B C12 3.2336 no 3_565
H12B C32 3.3153 no 2_655
H12B H7 2.7809 no 3_565
H12B H12B 2.4516 no 3_565
H12B H32A 2.4336 no 2_655
H12B H32A 2.9507 no 4_454
H12B H32B 3.4294 no 2_655
H14 C42 3.2507 no 4_554
H14 H35 3.5589 no 2_645
H14 H36 2.8810 no 4_554
H14 H37 3.4981 no 4_554
H14 H42A 2.6590 no 4_554
H14 H42B 2.9655 no 4_554
H15 Cl1 3.1789 no 1_655
H15 C35 3.2920 no 2_645
H15 H34 3.4463 no 2_645
H15 H35 2.6457 no 2_645
H15 H43A 3.5655 no 2_645
H16 C1 3.0441 no 1_655
H16 C2 2.9856 no 1_655
H16 C3 3.0617 no 1_655
H16 C4 3.1309 no 1_655
H16 C5 3.1625 no 1_655
H16 C10 3.1590 no 1_655
H16 H2 3.4662 no 1_655
H16 H3 3.5867 no 1_655
H17 C3 3.2107 no 1_655
H17 C4 3.0160 no 1_655
H17 C11 3.0827 no 1_655
H17 C23 3.3001 no 2_655
H17 C46 3.5937 no 3_665
H17 C48 2.9030 no .
H17 H3 3.2757 no 1_655
H17 H11B 2.4034 no 1_655
H17 H23 2.7129 no 2_655
H17 H37 3.5458 no 4_554
H18 C31 3.2408 no 2_655
H18 C46 3.4729 no 3_665
H18 C48 3.0714 no .
H18 H23 3.0579 no 2_655
H18 H31A 3.2595 no 2_655
H18 H31B 2.5508 no 2_655
H18 H37 3.3343 no 4_554
H22 O41 3.0478 no 4_554
H22 C3 3.1597 no 2_545
H22 C4 3.5993 no 2_545
H22 C11 3.4315 no 2_545
H22 C42 3.2233 no 4_554
H22 H3 2.3209 no 2_545
H22 H11A 3.1259 no 2_545
H22 H11B 3.1620 no 2_545
H22 H42A 2.7366 no 4_554
H22 H42B 3.3968 no 4_554
H23 S21 3.0539 no 2_645
H23 C17 3.1429 no 2_645
H23 C18 3.3273 no 2_645
H23 C48 3.5257 no 2_645
H23 H3 3.2653 no 2_545
H23 H11B 3.4421 no 2_545
H23 H17 2.7129 no 2_645
H23 H18 3.0579 no 2_645
H23 H28 3.2120 no 2_645
H23 H34 3.5711 no 2_645
H23 H42B 3.3995 no 4_554
H27 Cl2 2.8923 no 1_655
H27 O41 3.5578 no 3_666
H27 C2 3.5412 no 1_655
H27 C7 3.5580 no 4_655
H27 C45 3.5195 no 3_666
H27 H2 2.7941 no 1_655
H27 H7 2.8767 no 4_655
H27 H45A 2.7359 no 3_666
H28 O41 2.4194 no 3_666
H28 C42 3.1906 no 3_666
H28 C45 3.2847 no 3_666
H28 H2 3.4500 no 1_655
H28 H3 3.3723 no 1_655
H28 H23 3.2120 no 2_655
H28 H42B 2.9155 no 3_666
H28 H45A 3.1344 no 3_666
H31A S21 3.2408 no 2_645
H31A C1 3.3175 no 2_645
H31A C2 3.4823 no 2_645
H31A C3 3.5136 no 2_645
H31A C4 3.3451 no 2_645
H31A C5 3.1141 no 2_645
H31A C10 3.1223 no 2_645
H31A C34 3.1169 no 2_645
H31A H18 3.2595 no 2_645
H31A H34 2.2386 no 2_645
H31B C5 3.1792 no 2_645
H31B C6 3.2277 no 2_645
H31B C7 3.3454 no 2_645
H31B C8 3.4327 no 2_645
H31B C9 3.4298 no 2_645
H31B C10 3.3240 no 2_645
H31B C18 3.4728 no 2_645
H31B C46 3.3421 no 4_555
H31B C48 2.8511 no 2_645
H31B H18 2.5508 no 2_645
H32A C4 3.4280 no 2_645
H32A C5 3.4058 no 2_645
H32A C6 3.1040 no 2_645
H32A C11 3.1449 no 2_645
H32A C12 2.9558 no 2_645
H32A C12 3.3643 no 4_655
H32A H7 2.9648 no 4_655
H32A H11A 2.7269 no 2_645
H32A H12A 3.0301 no 4_655
H32A H12B 2.4336 no 2_645
H32A H12B 2.9507 no 4_655
H32B Cl1 2.8916 no 1_655
H32B C3 3.4610 no 2_645
H32B C4 3.0406 no 2_645
H32B C5 3.5069 no 2_645
H32B C11 3.0840 no 2_645
H32B H11A 2.4732 no 2_645
H32B H12B 3.4294 no 2_645
H32B H34 3.4579 no 2_645
H34 C24 3.3505 no 2_655
H34 C31 3.0693 no 2_655
H34 H15 3.4463 no 2_655
H34 H23 3.5711 no 2_655
H34 H31A 2.2386 no 2_655
H34 H32B 3.4579 no 2_655
H35 C15 3.3783 no 2_655
H35 C43 3.3607 no .
H35 H14 3.5589 no 2_655
H35 H15 2.6457 no 2_655
H35 H43A 3.0312 no .
H35 H43B 2.7868 no .
H35 H45B 2.7007 no 3_566
H36 S1 3.3386 no 4_555
H36 C13 3.1966 no 4_555
H36 C14 3.0280 no 4_555
H36 C42 3.5855 no .
H36 C43 3.1819 no .
H36 H14 2.8810 no 4_555
H36 H42A 3.3055 no .
H36 H43A 3.0337 no .
H36 H43B 2.6713 no .
H37 C13 2.8057 no 4_555
H37 C14 2.9657 no 4_555
H37 C15 3.1366 no 4_555
H37 C16 3.1243 no 4_555
H37 C17 2.9951 no 4_555
H37 C18 2.8418 no 4_555
H37 H8 3.3651 no 4_555
H37 H14 3.4981 no 4_555
H37 H17 3.5458 no 4_555
H37 H18 3.3343 no 4_555
H37 H43A 2.9724 no 3_666
H38 H42B 3.4475 no 3_666
H42A Cl1 3.5902 no 4_555
H42A S1 2.9868 no 4_555
H42A C14 3.4629 no 4_555
H42A C22 3.1052 no 4_555
H42A H14 2.6590 no 4_555
H42A H22 2.7366 no 4_555
H42A H36 3.3055 no .
H42B C22 3.5956 no 4_555
H42B C23 3.5863 no 4_555
H42B C33 3.0382 no 3_666
H42B C34 3.3026 no 3_666
H42B C35 3.5137 no 3_666
H42B C36 3.4790 no 3_666
H42B C37 3.2549 no 3_666
H42B C38 3.0447 no 3_666
H42B H14 2.9655 no 4_555
H42B H22 3.3968 no 4_555
H42B H23 3.3995 no 4_555
H42B H28 2.9155 no 3_666
H42B H38 3.4475 no 3_666
H43A C36 3.4362 no 3_666
H43A C37 3.0468 no 3_666
H43A C38 3.5336 no 3_666
H43A H15 3.5655 no 2_655
H43A H35 3.0312 no .
H43A H36 3.0337 no .
H43A H37 2.9724 no 3_666
H43B C35 3.3569 no .
H43B C36 3.2939 no .
H43B H35 2.7868 no .
H43B H36 2.6713 no .
H43B H43B 3.4406 no 3_566
H43B H44A 2.8643 no 3_566
H43B H45B 3.0877 no 3_566
H44A S1 3.2429 no 2_555
H44A C8 3.3496 no 2_555
H44A C9 3.3175 no 2_555
H44A H8 3.2901 no 2_555
H44A H43B 2.8643 no 3_566
H44B C7 3.3887 no 2_555
H44B C8 3.1560 no 2_555
H44B C9 3.4252 no 2_555
H44B H8 3.3607 no 2_555
H45A Cl2 3.4528 no 3_566
H45A C2 3.5997 no 3_566
H45A C7 3.4884 no 2_555
H45A C8 3.2370 no 2_555
H45A C27 3.4407 no 3_666
H45A H2 2.7432 no 3_566
H45A H7 3.3564 no 2_555
H45A H8 2.8762 no 2_555
H45A H27 2.7359 no 3_666
H45A H28 3.1344 no 3_666
H45B C35 3.0238 no 3_566
H45B H2 3.3843 no 3_566
H45B H3 3.5079 no 3_566
H45B H35 2.7007 no 3_566
H45B H43B 3.0877 no 3_566
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Sn1 S1 C9 102.04(7) no . . .
Cl1 Sn1 S1 C13 -150.62(8) no . . .
Cl1 Sn1 C1 C2 94.2(4) no . . .
Cl1 Sn1 C1 C10 -82.8(4) no . . .
Cl1 Sn1 C21 C22 -5.5(5) no . . .
Cl1 Sn1 C21 C30 176.9(4) no . . .
Cl2 Sn1 C1 C2 -6.0(4) no . . .
Cl2 Sn1 C1 C10 177.0(4) no . . .
Cl2 Sn1 C21 C22 94.4(4) no . . .
Cl2 Sn1 C21 C30 -83.2(5) no . . .
S1 Sn1 C1 C2 177.8(4) no . . .
S1 Sn1 C1 C10 0.8(4) no . . .
C1 Sn1 S1 C9 2.31(18) no . . .
C1 Sn1 S1 C13 109.66(19) no . . .
S1 Sn1 C21 C22 -89.9(4) no . . .
S1 Sn1 C21 C30 92.5(4) no . . .
C21 Sn1 S1 C9 -156.49(19) no . . .
C21 Sn1 S1 C13 -49.1(2) no . . .
C1 Sn1 C21 C22 -137.4(5) no . . .
C1 Sn1 C21 C30 45.0(8) no . . .
C21 Sn1 C1 C2 -133.5(5) no . . .
C21 Sn1 C1 C10 49.5(7) no . . .
Sn1 S1 C9 C8 -178.8(4) no . . .
Sn1 S1 C9 C10 -5.5(4) no . . .
Sn1 S1 C13 C14 87.3(4) no . . .
Sn1 S1 C13 C18 -91.4(5) no . . .
C9 S1 C13 C14 -174.9(4) no . . .
C9 S1 C13 C18 6.4(6) no . . .
C13 S1 C9 C8 74.9(5) no . . .
C13 S1 C9 C10 -111.7(5) no . . .
C29 S21 C33 C34 170.5(5) no . . .
C29 S21 C33 C38 -9.4(7) no . . .
C33 S21 C29 C28 -70.6(6) no . . .
C33 S21 C29 C30 112.4(5) no . . .
C42 O41 C45 C44 -26.7(13) no . . .
C45 O41 C42 C43 16.2(12) no . . .
Sn1 C1 C2 C3 -176.8(4) no . . .
Sn1 C1 C10 C5 176.2(3) no . . .
Sn1 C1 C10 C9 -5.6(9) no . . .
C2 C1 C10 C5 -0.7(8) no . . .
C2 C1 C10 C9 177.5(6) no . . .
C10 C1 C2 C3 0.3(9) no . . .
C1 C2 C3 C4 0.9(10) no . . .
C2 C3 C4 C5 -1.6(9) no . . .
C2 C3 C4 C11 178.3(6) no . . .
C3 C4 C5 C6 -178.2(5) no . . .
C3 C4 C5 C10 1.1(10) no . . .
C3 C4 C11 C12 -179.3(7) no . . .
C5 C4 C11 C12 0.6(7) no . . .
C11 C4 C5 C6 1.9(7) no . . .
C11 C4 C5 C10 -178.8(5) no . . .
C4 C5 C6 C7 177.7(5) no . . .
C4 C5 C6 C12 -3.7(7) no . . .
C4 C5 C10 C1 0.1(9) no . . .
C4 C5 C10 C9 -178.4(5) no . . .
C6 C5 C10 C1 179.3(5) no . . .
C6 C5 C10 C9 0.8(9) no . . .
C10 C5 C6 C7 -1.6(10) no . . .
C10 C5 C6 C12 177.0(5) no . . .
C5 C6 C7 C8 1.6(10) no . . .
C5 C6 C12 C11 3.8(7) no . . .
C7 C6 C12 C11 -177.8(7) no . . .
C12 C6 C7 C8 -176.7(6) no . . .
C6 C7 C8 C9 -0.9(10) no . . .
C7 C8 C9 S1 173.3(6) no . . .
C7 C8 C9 C10 0.1(10) no . . .
S1 C9 C10 C1 8.4(9) no . . .
S1 C9 C10 C5 -173.4(4) no . . .
C8 C9 C10 C1 -178.3(6) no . . .
C8 C9 C10 C5 -0.1(9) no . . .
C4 C11 C12 C6 -2.6(6) no . . .
S1 C13 C14 C15 -179.1(4) no . . .
S1 C13 C18 C17 -179.9(4) no . . .
C14 C13 C18 C17 1.5(10) no . . .
C18 C13 C14 C15 -0.3(10) no . . .
C13 C14 C15 C16 -1.5(11) no . . .
C14 C15 C16 C17 2.3(12) no . . .
C15 C16 C17 C18 -1.1(12) no . . .
C16 C17 C18 C13 -0.7(11) no . . .
Sn1 C21 C22 C23 -175.2(4) no . . .
Sn1 C21 C30 C25 175.4(4) no . . .
Sn1 C21 C30 C29 -5.9(10) no . . .
C22 C21 C30 C25 -2.2(9) no . . .
C22 C21 C30 C29 176.5(6) no . . .
C30 C21 C22 C23 2.4(11) no . . .
C21 C22 C23 C24 0.3(11) no . . .
C22 C23 C24 C25 -3.1(10) no . . .
C22 C23 C24 C31 175.7(6) no . . .
C23 C24 C25 C26 -177.3(6) no . . .
C23 C24 C25 C30 3.4(11) no . . .
C23 C24 C31 C32 175.3(7) no . . .
C25 C24 C31 C32 -5.8(7) no . . .
C31 C24 C25 C26 3.6(8) no . . .
C31 C24 C25 C30 -175.6(6) no . . .
C24 C25 C26 C27 178.0(6) no . . .
C24 C25 C26 C32 0.3(8) no . . .
C24 C25 C30 C21 -0.7(10) no . . .
C24 C25 C30 C29 -179.6(6) no . . .
C26 C25 C30 C21 -179.9(6) no . . .
C26 C25 C30 C29 1.2(10) no . . .
C30 C25 C26 C27 -2.7(11) no . . .
C30 C25 C26 C32 179.6(6) no . . .
C25 C26 C27 C28 1.6(11) no . . .
C25 C26 C32 C31 -3.9(8) no . . .
C27 C26 C32 C31 178.7(8) no . . .
C32 C26 C27 C28 178.8(7) no . . .
C26 C27 C28 C29 0.9(11) no . . .
C27 C28 C29 S21 -179.4(6) no . . .
C27 C28 C29 C30 -2.4(11) no . . .
S21 C29 C30 C21 -0.4(10) no . . .
S21 C29 C30 C25 178.3(4) no . . .
C28 C29 C30 C21 -177.4(6) no . . .
C28 C29 C30 C25 1.3(10) no . . .
C24 C31 C32 C26 5.8(7) no . . .
S21 C33 C34 C35 -178.5(5) no . . .
S21 C33 C38 C37 177.5(5) no . . .
C34 C33 C38 C37 -2.4(12) no . . .
C38 C33 C34 C35 1.4(12) no . . .
C33 C34 C35 C36 0.8(13) no . . .
C34 C35 C36 C37 -1.9(14) no . . .
C35 C36 C37 C38 1.0(14) no . . .
C36 C37 C38 C33 1.2(13) no . . .
O41 C42 C43 C44 0.9(12) no . . .
C42 C43 C44 C45 -17.6(19) no . . .
C43 C44 C45 O41 28(2) no . . .
C47 C46 C47 C46 0.0(10) no . 3_665 3_665
C47 C46 C47 C48 138.2(16) no . 3_665 3_665
C47 C46 C47 C46 0.0(7) no 3_665 . 3_665
C47 C46 C47 C48 23.8(10) no 3_665 . .
C47 C46 C48 C47 -55(3) no . 3_665 3_665
C48 C46 C47 C46 41(3) no 3_665 . 3_665
C48 C46 C47 C48 65(3) no 3_665 . .
C47 C46 C48 C47 0.0(4) no 3_665 3_665 3_665
C48 C46 C47 C46 -138.2(14) no 3_665 3_665 3_665
C48 C46 C47 C48 0.0(10) no 3_665 3_665 3_665
C46 C47 C48 C46 -47.7(13) no . . 3_665
C46 C47 C48 C46 -0.0(10) no 3_665 . 3_665
