#------------------------------------------------------------------------------
#$Date: 2019-11-25 18:17:34 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241506 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/12/4131264.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_4131264
loop_
_publ_author_name
'Wang, Shuai'
'McCrea-Hendrick, Madison L'
'Weinstein, Cory M.'
'Caputo, Christine A.'
'Hoppe, Elke'
'Fettinger, James C.'
'Olmstead, Marilyn M.'
'Power, Philip P.'
_publ_section_title
;
 Dynamic Behavior and Isomerization Equilibria of Distannenes Synthesized
 by Tin Hydride/Olefin Insertions: Characterization of the Elusive
 Monohydrido Bridged Isomer.
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6586
_journal_page_last               6595
_journal_paper_doi               10.1021/jacs.7b02269
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C72 H100 Sn2, 2(C7 H8)'
_chemical_formula_sum            'C86 H116 Sn2'
_chemical_formula_weight         1387.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                92.9593(12)
_cell_angle_beta                 92.3314(12)
_cell_angle_gamma                108.3715(12)
_cell_formula_units_Z            1
_cell_length_a                   12.2343(4)
_cell_length_b                   12.3376(4)
_cell_length_c                   13.1415(4)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      68.29
_cell_measurement_theta_min      3.37
_cell_volume                     1876.60(10)
_computing_cell_refinement       'SAINT (8.34a) (Bruker, 2013)'
_computing_data_collection       'Apex2 (2014.9-1) (Bruker, 2014)'
_computing_data_reduction        'SAINT (8.34a) (Bruker, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11827
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.288
_diffrn_reflns_theta_min         3.374
_exptl_absorpt_coefficient_mu    5.596
_exptl_absorpt_correction_T_max  0.6179
_exptl_absorpt_correction_T_min  0.3824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/3 (Sheldrick, 2014)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       Block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.105
_refine_diff_density_max         1.838
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0721P)²+3.4604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1359
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6100
_reflns_number_total             6518
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b02269_si_002.cif
_cod_data_source_block           VW42FMI
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4131264
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.478
_shelx_estimated_absorpt_t_max   0.591
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.59323(3) 0.56974(2) 0.55667(3) 0.02134(13) Uani 0.79 1 d . . P A 1
Sn2 Sn 0.53804(14) 0.54640(10) 0.59702(9) 0.0263(3) Uani 0.21 1 d . . P A 2
C1 C 0.5693(3) 0.7342(3) 0.6022(3) 0.0227(7) Uani 1 1 d . . . . .
C2 C 0.6450(3) 0.8259(3) 0.5552(2) 0.0224(7) Uani 1 1 d . . . . .
C3 C 0.6275(3) 0.9329(3) 0.5597(3) 0.0254(8) Uani 1 1 d . . . . .
H3 H 0.6771 0.9940 0.5259 0.031 Uiso 1 1 calc R U . . .
C4 C 0.5384(4) 0.9499(3) 0.6131(3) 0.0273(8) Uani 1 1 d . . . . .
H4 H 0.5246 1.0215 0.6132 0.033 Uiso 1 1 calc R U . . .
C5 C 0.4692(3) 0.8620(3) 0.6665(3) 0.0256(8) Uani 1 1 d . . . . .
H5 H 0.4105 0.8750 0.7059 0.031 Uiso 1 1 calc R U . . .
C6 C 0.4853(3) 0.7551(3) 0.6626(3) 0.0227(7) Uani 1 1 d . . . . .
C7 C 0.7525(3) 0.8176(3) 0.5073(3) 0.0244(7) Uani 1 1 d . . . . .
C8 C 0.8488(3) 0.8212(3) 0.5726(3) 0.0268(8) Uani 1 1 d . . . . .
C9 C 0.9524(4) 0.8264(3) 0.5292(3) 0.0312(8) Uani 1 1 d . . . . .
H9 H 1.0177 0.8292 0.5721 0.037 Uiso 1 1 calc R U . . .
C10 C 0.9613(4) 0.8274(4) 0.4250(3) 0.0335(9) Uani 1 1 d . . . . .
H10 H 1.0328 0.8324 0.3968 0.040 Uiso 1 1 calc R U . . .
C11 C 0.8671(4) 0.8213(3) 0.3620(3) 0.0299(8) Uani 1 1 d . . . . .
H11 H 0.8737 0.8200 0.2902 0.036 Uiso 1 1 calc R U . . .
C12 C 0.7613(3) 0.8170(3) 0.4014(3) 0.0264(8) Uani 1 1 d . . . . .
C13 C 0.8431(3) 0.8233(3) 0.6883(3) 0.0283(8) Uani 1 1 d . . . . .
H13 H 0.7645 0.7731 0.7033 0.034 Uiso 1 1 calc R U . . .
C14 C 0.9308(4) 0.7774(4) 0.7420(3) 0.0377(10) Uani 1 1 d . . . . .
H14A H 0.9246 0.7018 0.7104 0.057 Uiso 1 1 calc R U . . .
H14B H 0.9152 0.7710 0.8143 0.057 Uiso 1 1 calc R U . . .
H14C H 1.0088 0.8299 0.7355 0.057 Uiso 1 1 calc R U . . .
C15 C 0.8574(4) 0.9437(4) 0.7346(3) 0.0385(10) Uani 1 1 d . . . . .
H15A H 0.9340 0.9952 0.7215 0.058 Uiso 1 1 calc R U . . .
H15B H 0.8492 0.9413 0.8084 0.058 Uiso 1 1 calc R U . . .
H15C H 0.7981 0.9717 0.7036 0.058 Uiso 1 1 calc R U . . .
C16 C 0.6607(3) 0.8126(3) 0.3279(3) 0.0274(8) Uani 1 1 d . . . . .
H16 H 0.5911 0.8023 0.3683 0.033 Uiso 1 1 calc R U . . .
C17 C 0.6344(4) 0.7112(4) 0.2484(3) 0.0328(9) Uani 1 1 d . . . . .
H17A H 0.7014 0.7197 0.2073 0.049 Uiso 1 1 calc R U . . .
H17B H 0.5675 0.7091 0.2038 0.049 Uiso 1 1 calc R U . . .
H17C H 0.6176 0.6398 0.2831 0.049 Uiso 1 1 calc R U . . .
C18 C 0.6833(4) 0.9244(4) 0.2752(3) 0.0385(10) Uani 1 1 d . . . . .
H18A H 0.6970 0.9883 0.3268 0.058 Uiso 1 1 calc R U . . .
H18B H 0.6162 0.9203 0.2301 0.058 Uiso 1 1 calc R U . . .
H18C H 0.7513 0.9365 0.2349 0.058 Uiso 1 1 calc R U . . .
C19 C 0.4186(3) 0.6700(3) 0.7348(3) 0.0237(7) Uani 1 1 d . . . . .
C20 C 0.3054(3) 0.5970(3) 0.7103(3) 0.0249(8) Uani 1 1 d . . . . .
C21 C 0.2482(4) 0.5247(3) 0.7834(3) 0.0283(8) Uani 1 1 d . . . . .
H21 H 0.1718 0.4749 0.7677 0.034 Uiso 1 1 calc R U . . .
C22 C 0.3019(4) 0.5249(3) 0.8784(3) 0.0328(9) Uani 1 1 d . . . . .
H22 H 0.2622 0.4749 0.9270 0.039 Uiso 1 1 calc R U . . .
C23 C 0.4115(4) 0.5965(3) 0.9027(3) 0.0308(9) Uani 1 1 d . . . . .
H23 H 0.4470 0.5953 0.9681 0.037 Uiso 1 1 calc R U . . .
C24 C 0.4723(3) 0.6715(3) 0.8327(3) 0.0264(8) Uani 1 1 d . . . . .
C25 C 0.2440(3) 0.5982(3) 0.6073(3) 0.0265(8) Uani 1 1 d . . . . .
H25 H 0.3044 0.6230 0.5567 0.032 Uiso 1 1 calc R U . . .
C26 C 0.1619(4) 0.4814(4) 0.5680(3) 0.0313(8) Uani 1 1 d . . . . .
H26A H 0.2009 0.4236 0.5743 0.047 Uiso 1 1 calc R U . . .
H26B H 0.1386 0.4838 0.4961 0.047 Uiso 1 1 calc R U . . .
H26C H 0.0935 0.4617 0.6082 0.047 Uiso 1 1 calc R U . . .
C27 C 0.1776(4) 0.6849(4) 0.6110(4) 0.0397(10) Uani 1 1 d . . . . .
H27A H 0.1246 0.6687 0.6663 0.060 Uiso 1 1 calc R U . . .
H27B H 0.1335 0.6790 0.5458 0.060 Uiso 1 1 calc R U . . .
H27C H 0.2322 0.7625 0.6232 0.060 Uiso 1 1 calc R U . . .
C28 C 0.5879(4) 0.7582(4) 0.8665(3) 0.0318(9) Uani 1 1 d . . . . .
H28 H 0.6273 0.7878 0.8037 0.038 Uiso 1 1 calc R U . . .
C29 C 0.6683(4) 0.7096(5) 0.9285(3) 0.0419(11) Uani 1 1 d . . . . .
H29A H 0.6372 0.6901 0.9951 0.063 Uiso 1 1 calc R U . . .
H29B H 0.7451 0.7669 0.9383 0.063 Uiso 1 1 calc R U . . .
H29C H 0.6742 0.6407 0.8917 0.063 Uiso 1 1 calc R U . . .
C30 C 0.5712(4) 0.8605(4) 0.9287(4) 0.0424(10) Uani 1 1 d . . . . .
H30A H 0.5227 0.8941 0.8880 0.064 Uiso 1 1 calc R U . . .
H30B H 0.6465 0.9183 0.9460 0.064 Uiso 1 1 calc R U . . .
H30C H 0.5338 0.8344 0.9915 0.064 Uiso 1 1 calc R U . . .
C31 C 0.6576(4) 0.5053(4) 0.6885(3) 0.0355(9) Uani 1 1 d . . . . .
H31A H 0.7322 0.5619 0.7139 0.043 Uiso 0.79 1 calc R U P A 1
H31B H 0.6030 0.5001 0.7430 0.043 Uiso 0.79 1 calc R U P A 1
H31C H 0.7331 0.5646 0.6825 0.043 Uiso 0.21 1 calc R U P A 2
H31D H 0.6367 0.5122 0.7600 0.043 Uiso 0.21 1 calc R U P A 2
C32 C 0.6755(4) 0.3896(3) 0.6717(3) 0.0311(9) Uani 1 1 d . . . . .
H32A H 0.7113 0.3880 0.6056 0.037 Uiso 1 1 calc R U . . .
H32B H 0.5987 0.3304 0.6649 0.037 Uiso 1 1 calc R U . . .
C33 C 0.7495(4) 0.3546(3) 0.7532(3) 0.0328(9) Uani 1 1 d . . . . .
C34 C 0.8726(5) 0.4336(6) 0.7576(5) 0.0672(18) Uani 1 1 d . . . . .
H34A H 0.9166 0.4156 0.8146 0.101 Uiso 1 1 calc R U . . .
H34B H 0.8735 0.5132 0.7675 0.101 Uiso 1 1 calc R U . . .
H34C H 0.9076 0.4233 0.6935 0.101 Uiso 1 1 calc R U . . .
C35 C 0.7476(6) 0.2335(5) 0.7274(5) 0.0668(18) Uani 1 1 d . . . . .
H35A H 0.7682 0.2262 0.6566 0.100 Uiso 1 1 calc R U . . .
H35B H 0.6701 0.1807 0.7353 0.100 Uiso 1 1 calc R U . . .
H35C H 0.8033 0.2150 0.7734 0.100 Uiso 1 1 calc R U . . .
C36 C 0.7020(6) 0.3594(6) 0.8578(4) 0.0650(17) Uani 1 1 d . . . . .
H36A H 0.6236 0.3052 0.8568 0.098 Uiso 1 1 calc R U . . .
H36B H 0.7003 0.4370 0.8752 0.098 Uiso 1 1 calc R U . . .
H36C H 0.7515 0.3390 0.9088 0.098 Uiso 1 1 calc R U . . .
C41 C 0.1404(4) 0.7970(4) 0.9508(3) 0.0318(9) Uani 1 1 d . . . . .
C42 C 0.1032(4) 0.8792(4) 1.0023(4) 0.0409(10) Uani 1 1 d . . . . .
H42 H 0.1467 0.9580 1.0013 0.049 Uiso 1 1 calc R U . . .
C43 C 0.0030(4) 0.8472(4) 1.0552(4) 0.0469(12) Uani 1 1 d . . . . .
H43 H -0.0217 0.9041 1.0899 0.056 Uiso 1 1 calc R U . . .
C44 C -0.0603(4) 0.7341(4) 1.0576(3) 0.0389(10) Uani 1 1 d . . . . .
H44 H -0.1274 0.7121 1.0955 0.047 Uiso 1 1 calc R U . . .
C45 C -0.0259(4) 0.6519(4) 1.0044(3) 0.0359(9) Uani 1 1 d . . . . .
H45 H -0.0708 0.5734 1.0041 0.043 Uiso 1 1 calc R U . . .
C46 C 0.0733(4) 0.6836(4) 0.9519(3) 0.0322(9) Uani 1 1 d . . . . .
H46 H 0.0960 0.6263 0.9156 0.039 Uiso 1 1 calc R U . . .
C47 C 0.2482(4) 0.8305(4) 0.8938(4) 0.0398(10) Uani 1 1 d . . . . .
H47A H 0.2789 0.7662 0.8884 0.060 Uiso 1 1 calc R U . . .
H47B H 0.3056 0.8966 0.9304 0.060 Uiso 1 1 calc R U . . .
H47C H 0.2306 0.8507 0.8253 0.060 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
C31 Sn1 C1 108.89(14) .
C31 Sn1 Sn1 119.06(12) 2_666
C1 Sn1 Sn1 111.34(10) 2_666
C31 Sn2 C1 111.89(16) .
C31 Sn2 Sn2 125.41(14) 2_666
C1 Sn2 Sn2 109.31(11) 2_666
C6 C1 C2 118.9(3) .
C6 C1 Sn1 128.6(3) .
C2 C1 Sn1 112.2(2) .
C6 C1 Sn2 106.2(2) .
C2 C1 Sn2 134.7(3) .
C3 C2 C1 119.9(3) .
C3 C2 C7 117.4(3) .
C1 C2 C7 122.5(3) .
C4 C3 C2 120.4(3) .
C4 C3 H3 119.8 .
C2 C3 H3 119.8 .
C3 C4 C5 119.8(3) .
C3 C4 H4 120.1 .
C5 C4 H4 120.1 .
C4 C5 C6 120.4(3) .
C4 C5 H5 119.8 .
C6 C5 H5 119.8 .
C5 C6 C1 120.1(3) .
C5 C6 C19 116.9(3) .
C1 C6 C19 122.6(3) .
C12 C7 C8 120.3(3) .
C12 C7 C2 121.1(3) .
C8 C7 C2 118.3(3) .
C9 C8 C7 118.6(3) .
C9 C8 C13 119.5(3) .
C7 C8 C13 121.9(3) .
C10 C9 C8 121.0(4) .
C10 C9 H9 119.5 .
C8 C9 H9 119.5 .
C11 C10 C9 120.2(4) .
C11 C10 H10 119.9 .
C9 C10 H10 119.9 .
C10 C11 C12 121.3(4) .
C10 C11 H11 119.4 .
C12 C11 H11 119.4 .
C11 C12 C7 118.7(4) .
C11 C12 C16 118.8(3) .
C7 C12 C16 122.5(3) .
C8 C13 C14 113.8(3) .
C8 C13 C15 111.6(3) .
C14 C13 C15 109.1(3) .
C8 C13 H13 107.4 .
C14 C13 H13 107.4 .
C15 C13 H13 107.4 .
C13 C14 H14A 109.5 .
C13 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C13 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C13 C15 H15A 109.5 .
C13 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C13 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C12 C16 C18 111.2(3) .
C12 C16 C17 111.5(3) .
C18 C16 C17 110.3(3) .
C12 C16 H16 107.9 .
C18 C16 H16 107.9 .
C17 C16 H16 107.9 .
C16 C17 H17A 109.5 .
C16 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C16 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C16 C18 H18A 109.5 .
C16 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C16 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C20 C19 C24 120.2(3) .
C20 C19 C6 122.7(3) .
C24 C19 C6 117.0(3) .
C21 C20 C19 118.9(4) .
C21 C20 C25 120.0(4) .
C19 C20 C25 121.0(3) .
C22 C21 C20 120.6(4) .
C22 C21 H21 119.7 .
C20 C21 H21 119.7 .
C23 C22 C21 120.6(4) .
C23 C22 H22 119.7 .
C21 C22 H22 119.7 .
C22 C23 C24 121.1(4) .
C22 C23 H23 119.5 .
C24 C23 H23 119.5 .
C23 C24 C19 118.5(4) .
C23 C24 C28 119.3(3) .
C19 C24 C28 121.9(3) .
C26 C25 C20 113.5(3) .
C26 C25 C27 109.1(3) .
C20 C25 C27 111.3(3) .
C26 C25 H25 107.6 .
C20 C25 H25 107.6 .
C27 C25 H25 107.6 .
C25 C26 H26A 109.5 .
C25 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C25 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C25 C27 H27A 109.5 .
C25 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C25 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C24 C28 C29 114.3(4) .
C24 C28 C30 110.4(3) .
C29 C28 C30 109.2(3) .
C24 C28 H28 107.6 .
C29 C28 H28 107.6 .
C30 C28 H28 107.6 .
C28 C29 H29A 109.5 .
C28 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C28 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C28 C30 H30A 109.5 .
C28 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C28 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C32 C31 Sn2 119.9(3) .
C32 C31 Sn1 116.1(3) .
C32 C31 H31A 108.3 .
Sn1 C31 H31A 108.3 .
C32 C31 H31B 108.3 .
Sn1 C31 H31B 108.3 .
H31A C31 H31B 107.4 .
C32 C31 H31C 107.3 .
Sn2 C31 H31C 107.3 .
C32 C31 H31D 107.3 .
Sn2 C31 H31D 107.3 .
H31C C31 H31D 106.9 .
C31 C32 C33 117.7(3) .
C31 C32 H32A 107.9 .
C33 C32 H32A 107.9 .
C31 C32 H32B 107.9 .
C33 C32 H32B 107.9 .
H32A C32 H32B 107.2 .
C35 C33 C34 109.3(5) .
C35 C33 C36 108.1(4) .
C34 C33 C36 108.8(5) .
C35 C33 C32 109.4(4) .
C34 C33 C32 110.4(4) .
C36 C33 C32 110.8(4) .
C33 C34 H34A 109.5 .
C33 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
C33 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
C33 C35 H35A 109.5 .
C33 C35 H35B 109.5 .
H35A C35 H35B 109.5 .
C33 C35 H35C 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
C33 C36 H36A 109.5 .
C33 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
C33 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
C46 C41 C42 118.0(4) .
C46 C41 C47 120.9(4) .
C42 C41 C47 121.1(4) .
C43 C42 C41 120.6(4) .
C43 C42 H42 119.7 .
C41 C42 H42 119.7 .
C44 C43 C42 120.3(4) .
C44 C43 H43 119.9 .
C42 C43 H43 119.9 .
C43 C44 C45 119.6(4) .
C43 C44 H44 120.2 .
C45 C44 H44 120.2 .
C46 C45 C44 120.1(4) .
C46 C45 H45 119.9 .
C44 C45 H45 119.9 .
C45 C46 C41 121.3(4) .
C45 C46 H46 119.3 .
C41 C46 H46 119.3 .
C41 C47 H47A 109.5 .
C41 C47 H47B 109.5 .
H47A C47 H47B 109.5 .
C41 C47 H47C 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C31 2.164(4) .
Sn1 C1 2.196(4) .
Sn1 Sn1 2.7144(6) 2_666
Sn2 C31 2.057(4) .
Sn2 C1 2.223(4) .
Sn2 Sn2 2.741(2) 2_666
C1 C6 1.402(5) .
C1 C2 1.407(5) .
C2 C3 1.401(5) .
C2 C7 1.510(5) .
C3 C4 1.385(5) .
C3 H3 0.9500 .
C4 C5 1.391(5) .
C4 H4 0.9500 .
C5 C6 1.393(5) .
C5 H5 0.9500 .
C6 C19 1.514(5) .
C7 C12 1.401(5) .
C7 C8 1.417(5) .
C8 C9 1.395(6) .
C8 C13 1.523(5) .
C9 C10 1.378(6) .
C9 H9 0.9500 .
C10 C11 1.372(6) .
C10 H10 0.9500 .
C11 C12 1.400(6) .
C11 H11 0.9500 .
C12 C16 1.518(5) .
C13 C14 1.528(6) .
C13 C15 1.530(6) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C18 1.527(5) .
C16 C17 1.531(6) .
C16 H16 1.0000 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.407(6) .
C19 C24 1.417(5) .
C20 C21 1.399(5) .
C20 C25 1.525(5) .
C21 C22 1.387(6) .
C21 H21 0.9500 .
C22 C23 1.367(6) .
C22 H22 0.9500 .
C23 C24 1.403(5) .
C23 H23 0.9500 .
C24 C28 1.512(6) .
C25 C26 1.523(6) .
C25 C27 1.535(5) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.533(6) .
C28 C30 1.540(6) .
C28 H28 1.0000 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.518(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 H31C 0.9900 .
C31 H31D 0.9900 .
C32 C33 1.539(5) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C35 1.508(6) .
C33 C34 1.511(7) .
C33 C36 1.519(7) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C41 C46 1.382(6) .
C41 C42 1.393(6) .
C41 C47 1.497(6) .
C42 C43 1.391(7) .
C42 H42 0.9500 .
C43 C44 1.369(7) .
C43 H43 0.9500 .
C44 C45 1.383(6) .
C44 H44 0.9500 .
C45 C46 1.378(6) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
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
C6 C1 C2 C3 -7.1(5)
Sn1 C1 C2 C3 167.8(3)
Sn2 C1 C2 C3 167.5(3)
C6 C1 C2 C7 167.1(3)
Sn1 C1 C2 C7 -18.0(4)
Sn2 C1 C2 C7 -18.3(6)
C1 C2 C3 C4 2.1(5)
C7 C2 C3 C4 -172.3(3)
C2 C3 C4 C5 3.0(6)
C3 C4 C5 C6 -3.1(6)
C4 C5 C6 C1 -1.9(6)
C4 C5 C6 C19 171.3(3)
C2 C1 C6 C5 7.0(5)
Sn1 C1 C6 C5 -167.0(3)
Sn2 C1 C6 C5 -169.0(3)
C2 C1 C6 C19 -165.8(3)
Sn1 C1 C6 C19 20.3(5)
Sn2 C1 C6 C19 18.2(4)
C3 C2 C7 C12 -74.9(5)
C1 C2 C7 C12 110.8(4)
C3 C2 C7 C8 99.3(4)
C1 C2 C7 C8 -75.0(5)
C12 C7 C8 C9 1.2(5)
C2 C7 C8 C9 -173.0(3)
C12 C7 C8 C13 179.3(3)
C2 C7 C8 C13 5.1(5)
C7 C8 C9 C10 -0.3(6)
C13 C8 C9 C10 -178.4(4)
C8 C9 C10 C11 -1.2(6)
C9 C10 C11 C12 1.7(6)
C10 C11 C12 C7 -0.8(6)
C10 C11 C12 C16 178.8(4)
C8 C7 C12 C11 -0.7(5)
C2 C7 C12 C11 173.4(3)
C8 C7 C12 C16 179.7(3)
C2 C7 C12 C16 -6.2(5)
C9 C8 C13 C14 -26.4(5)
C7 C8 C13 C14 155.5(4)
C9 C8 C13 C15 97.6(4)
C7 C8 C13 C15 -80.5(5)
C11 C12 C16 C18 -67.3(5)
C7 C12 C16 C18 112.3(4)
C11 C12 C16 C17 56.3(5)
C7 C12 C16 C17 -124.1(4)
C5 C6 C19 C20 86.5(4)
C1 C6 C19 C20 -100.6(4)
C5 C6 C19 C24 -89.5(4)
C1 C6 C19 C24 83.5(4)
C24 C19 C20 C21 -1.3(5)
C6 C19 C20 C21 -177.1(3)
C24 C19 C20 C25 177.1(3)
C6 C19 C20 C25 1.3(5)
C19 C20 C21 C22 0.1(6)
C25 C20 C21 C22 -178.3(3)
C20 C21 C22 C23 0.5(6)
C21 C22 C23 C24 0.2(6)
C22 C23 C24 C19 -1.3(6)
C22 C23 C24 C28 173.3(4)
C20 C19 C24 C23 1.9(5)
C6 C19 C24 C23 178.0(3)
C20 C19 C24 C28 -172.6(3)
C6 C19 C24 C28 3.4(5)
C21 C20 C25 C26 -34.8(5)
C19 C20 C25 C26 146.8(3)
C21 C20 C25 C27 88.7(4)
C19 C20 C25 C27 -89.7(4)
C23 C24 C28 C29 45.1(5)
C19 C24 C28 C29 -140.5(4)
C23 C24 C28 C30 -78.5(5)
C19 C24 C28 C30 96.0(4)
Sn2 C31 C32 C33 -169.4(3)
Sn1 C31 C32 C33 164.4(3)
C31 C32 C33 C35 174.8(5)
C31 C32 C33 C34 -64.9(6)
C31 C32 C33 C36 55.7(6)
C46 C41 C42 C43 1.6(7)
C47 C41 C42 C43 -179.9(4)
C41 C42 C43 C44 0.2(8)
C42 C43 C44 C45 -2.0(7)
C43 C44 C45 C46 1.9(7)
C44 C45 C46 C41 0.0(6)
C42 C41 C46 C45 -1.7(6)
C47 C41 C46 C45 179.8(4)
