#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/57/1515799.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_1515799
loop_
_publ_author_name
'Peng, Yang'
'Fischer, Roland C.'
'Merrill, W. Alexander'
'Fischer, Jelena'
'Pu, Lihung'
'Ellis, Bobby D.'
'Fettinger, James C.'
'Herber, Rolfe H.'
'Power, Philip P.'
_publ_section_title
;
 Substituent effects in ditetrel alkyne analogues: multiple vs. single
 bonded isomers
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              461
_journal_paper_doi               10.1039/c0sc00240b
_journal_volume                  1
_journal_year                    2010
_chemical_formula_moiety         'C62 H78 O2 Sn2, 2(C7 H8)'
_chemical_formula_sum            'C76 H94 O2 Sn2'
_chemical_formula_weight         1276.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.444(3)
_cell_angle_beta                 97.785(3)
_cell_angle_gamma                114.634(3)
_cell_formula_units_Z            1
_cell_length_a                   10.851(2)
_cell_length_b                   12.507(2)
_cell_length_c                   13.880(3)
_cell_measurement_reflns_used    7309
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.14
_cell_volume                     1666.5(5)
_computing_cell_refinement       'SAINT (7.23A) (Bruker, 2006)'
_computing_data_collection       'SMART (Version 5.054) (Bruker, 2002)'
_computing_data_reduction        'SAINT (7.23A) (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7273
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.9108
_exptl_absorpt_correction_T_min  0.6349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS V1.05 (Sheldrick, 2003)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.978
_refine_diff_density_min         -1.739
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7273
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0492P)²+13.5877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.1696
_reflns_number_gt                6857
_reflns_number_total             7273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00240b.txt
_cod_data_source_block           tw52s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1666.5(6)
_cod_database_code               1515799
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sn1 Sn 0.94861(6) 0.89425(5) 0.94080(4) 0.01656(13) Uani 1 1 d .
O1 O 0.9131(6) 0.8097(5) 0.4770(4) 0.0222(12) Uani 1 1 d .
C1 C 0.9382(7) 0.8694(7) 0.7825(5) 0.0156(14) Uani 1 1 d .
C2 C 0.9908(7) 0.9650(7) 0.7304(6) 0.0138(14) Uani 1 1 d .
C3 C 0.9799(7) 0.9396(7) 0.6287(6) 0.0152(15) Uani 1 1 d .
H3 H 1.0155 1.0036 0.5939 0.018 Uiso 1 1 calc R
C4 C 0.9177(7) 0.8219(7) 0.5768(5) 0.0148(13) Uani 1 1 d .
C5 C 0.8659(8) 0.7275(7) 0.6273(6) 0.0176(15) Uani 1 1 d .
H5 H 0.8235 0.6469 0.5927 0.021 Uiso 1 1 calc R
C6 C 0.8772(7) 0.7528(7) 0.7291(6) 0.0147(14) Uani 1 1 d .
C7 C 0.8571(9) 0.6916(8) 0.4212(6) 0.0276(19) Uani 1 1 d .
H7A H 0.9151 0.6527 0.4430 0.041 Uiso 1 1 calc R
H7B H 0.8547 0.6949 0.3508 0.041 Uiso 1 1 calc R
H7C H 0.7630 0.6456 0.4312 0.041 Uiso 1 1 calc R
C8 C 0.8190(7) 0.6481(6) 0.7824(5) 0.0130(14) Uani 1 1 d U
C9 C 0.6823(8) 0.6064(7) 0.7950(6) 0.0161(15) Uani 1 1 d .
C10 C 0.6305(9) 0.5088(8) 0.8452(6) 0.0237(17) Uani 1 1 d .
H10 H 0.5383 0.4800 0.8556 0.028 Uiso 1 1 calc R
C11 C 0.7120(9) 0.4551(6) 0.8790(6) 0.0201(15) Uani 1 1 d .
H11 H 0.6750 0.3882 0.9105 0.024 Uiso 1 1 calc R
C12 C 0.8466(9) 0.4988(7) 0.8668(7) 0.0233(17) Uani 1 1 d .
H12 H 0.9023 0.4620 0.8911 0.028 Uiso 1 1 calc R
C13 C 0.9039(8) 0.5962(7) 0.8197(6) 0.0181(15) Uani 1 1 d .
C14 C 0.5859(8) 0.6605(7) 0.7569(6) 0.0203(16) Uani 1 1 d .
H14 H 0.6404 0.7298 0.7266 0.024 Uiso 1 1 calc R
C15 C 0.5325(10) 0.7068(9) 0.8388(7) 0.031(2) Uani 1 1 d .
H15A H 0.4677 0.6392 0.8635 0.047 Uiso 1 1 calc R
H15B H 0.4848 0.7525 0.8133 0.047 Uiso 1 1 calc R
H15C H 0.6102 0.7589 0.8929 0.047 Uiso 1 1 calc R
C16 C 0.4664(9) 0.5687(8) 0.6759(7) 0.030(2) Uani 1 1 d .
H16A H 0.5036 0.5427 0.6222 0.045 Uiso 1 1 calc R
H16B H 0.4077 0.6051 0.6500 0.045 Uiso 1 1 calc R
H16C H 0.4115 0.4994 0.7036 0.045 Uiso 1 1 calc R
C17 C 1.0536(8) 0.6425(7) 0.8078(6) 0.0174(15) Uani 1 1 d .
H17 H 1.0799 0.7205 0.7847 0.021 Uiso 1 1 calc R
C18 C 1.0667(11) 0.5546(9) 0.7277(7) 0.032(2) Uani 1 1 d .
H18A H 1.1646 0.5800 0.7253 0.047 Uiso 1 1 calc R
H18B H 1.0163 0.5536 0.6632 0.047 Uiso 1 1 calc R
H18C H 1.0277 0.4740 0.7434 0.047 Uiso 1 1 calc R
C19 C 1.1532(9) 0.6645(10) 0.9044(7) 0.031(2) Uani 1 1 d .
H19A H 1.1369 0.7140 0.9563 0.047 Uiso 1 1 calc R
H19B H 1.2487 0.7059 0.8953 0.047 Uiso 1 1 calc R
H19C H 1.1382 0.5876 0.9237 0.047 Uiso 1 1 calc R
C20 C 1.0606(8) 1.0920(7) 0.7864(6) 0.0166(15) Uani 1 1 d .
C21 C 1.2014(8) 1.1459(7) 0.8245(6) 0.0166(14) Uani 1 1 d .
C22 C 1.2620(9) 1.2641(7) 0.8780(6) 0.0207(16) Uani 1 1 d .
H22 H 1.3583 1.3024 0.9060 0.025 Uiso 1 1 calc R
C23 C 1.1816(10) 1.3256(7) 0.8903(6) 0.0256(19) Uani 1 1 d .
H23 H 1.2239 1.4063 0.9247 0.031 Uiso 1 1 calc R
C24 C 1.0428(9) 1.2702(7) 0.8531(6) 0.0234(17) Uani 1 1 d .
H24 H 0.9890 1.3123 0.8640 0.028 Uiso 1 1 calc R
C25 C 0.9774(8) 1.1531(7) 0.7992(6) 0.0177(15) Uani 1 1 d .
C26 C 1.2935(8) 1.0845(8) 0.8079(6) 0.0206(16) Uani 1 1 d .
H26 H 1.2306 0.9978 0.7819 0.025 Uiso 1 1 calc R
C27 C 1.3715(9) 1.1314(9) 0.7272(7) 0.029(2) Uani 1 1 d .
H27A H 1.3054 1.1207 0.6672 0.044 Uiso 1 1 calc R
H27B H 1.4252 1.0872 0.7130 0.044 Uiso 1 1 calc R
H27C H 1.4342 1.2167 0.7495 0.044 Uiso 1 1 calc R
C28 C 1.3882(9) 1.0905(9) 0.9015(7) 0.031(2) Uani 1 1 d .
H28A H 1.4596 1.1730 0.9250 0.047 Uiso 1 1 calc R
H28B H 1.4321 1.0377 0.8875 0.047 Uiso 1 1 calc R
H28C H 1.3339 1.0647 0.9527 0.047 Uiso 1 1 calc R
C29 C 0.8240(8) 1.0960(7) 0.7527(6) 0.0187(15) Uani 1 1 d .
H29 H 0.7929 1.0078 0.7338 0.022 Uiso 1 1 calc R
C30 C 0.7995(10) 1.1422(9) 0.6591(7) 0.034(2) Uani 1 1 d .
H30A H 0.8393 1.2298 0.6742 0.051 Uiso 1 1 calc R
H30B H 0.6998 1.1093 0.6331 0.051 Uiso 1 1 calc R
H30C H 0.8436 1.1175 0.6097 0.051 Uiso 1 1 calc R
C31 C 0.7388(9) 1.1151(10) 0.8242(7) 0.035(2) Uani 1 1 d .
H31A H 0.7541 1.0824 0.8832 0.053 Uiso 1 1 calc R
H31B H 0.6405 1.0743 0.7925 0.053 Uiso 1 1 calc R
H31C H 0.7665 1.2010 0.8434 0.053 Uiso 1 1 calc R
C41 C 0.3303(9) 0.7724(7) 0.5600(6) 0.0218(16) Uani 1 1 d .
C42 C 0.2716(9) 0.6739(7) 0.4843(7) 0.0265(17) Uani 1 1 d .
H42 H 0.1740 0.6271 0.4694 0.032 Uiso 1 1 calc R
C43 C 0.3541(13) 0.6422(9) 0.4292(7) 0.039(3) Uani 1 1 d .
H43 H 0.3125 0.5755 0.3760 0.047 Uiso 1 1 calc R
C44 C 0.4937(12) 0.7068(10) 0.4517(9) 0.042(3) Uani 1 1 d .
H44 H 0.5494 0.6842 0.4148 0.050 Uiso 1 1 calc R
C45 C 0.5558(10) 0.8054(10) 0.5280(8) 0.038(2) Uani 1 1 d .
H45 H 0.6535 0.8511 0.5429 0.046 Uiso 1 1 calc R
C46 C 0.4723(9) 0.8371(8) 0.5832(7) 0.029(2) Uani 1 1 d .
H46 H 0.5141 0.9035 0.6367 0.035 Uiso 1 1 calc R
C47 C 0.2412(10) 0.8109(10) 0.6153(8) 0.037(2) Uani 1 1 d .
H47A H 0.2990 0.8697 0.6751 0.055 Uiso 1 1 calc R
H47B H 0.1709 0.7410 0.6339 0.055 Uiso 1 1 calc R
H47C H 0.1957 0.8470 0.5730 0.055 Uiso 1 1 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 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
C1 Sn1 Sn1 124.2(2) 2_777
C4 O1 C7 117.5(6) .
C6 C1 C2 118.2(6) .
C6 C1 Sn1 117.9(6) .
C2 C1 Sn1 123.9(5) .
C3 C2 C1 119.4(7) .
C3 C2 C20 121.0(7) .
C1 C2 C20 119.5(7) .
C2 C3 C4 121.2(7) .
C2 C3 H3 119.4 .
C4 C3 H3 119.4 .
O1 C4 C3 115.2(7) .
O1 C4 C5 125.1(7) .
C3 C4 C5 119.8(7) .
C6 C5 C4 119.0(7) .
C6 C5 H5 120.5 .
C4 C5 H5 120.5 .
C5 C6 C1 122.3(7) .
C5 C6 C8 117.9(7) .
C1 C6 C8 119.7(7) .
O1 C7 H7A 109.5 .
O1 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
O1 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
C9 C8 C13 121.0(7) .
C9 C8 C6 119.2(6) .
C13 C8 C6 119.8(6) .
C8 C9 C10 118.1(7) .
C8 C9 C14 123.2(7) .
C10 C9 C14 118.8(7) .
C11 C10 C9 121.1(8) .
C11 C10 H10 119.5 .
C9 C10 H10 119.5 .
C12 C11 C10 119.7(7) .
C12 C11 H11 120.1 .
C10 C11 H11 120.1 .
C11 C12 C13 121.7(7) .
C11 C12 H12 119.2 .
C13 C12 H12 119.2 .
C12 C13 C8 118.4(7) .
C12 C13 C17 120.2(7) .
C8 C13 C17 121.4(7) .
C15 C14 C16 111.0(7) .
C15 C14 C9 112.4(7) .
C16 C14 C9 110.0(7) .
C15 C14 H14 107.8 .
C16 C14 H14 107.8 .
C9 C14 H14 107.8 .
C14 C15 H15A 109.5 .
C14 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C14 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C14 C16 H16A 109.5 .
C14 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C14 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C13 C17 C19 112.7(7) .
C13 C17 C18 109.7(7) .
C19 C17 C18 110.6(7) .
C13 C17 H17 107.9 .
C19 C17 H17 107.9 .
C18 C17 H17 107.9 .
C17 C18 H18A 109.5 .
C17 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C17 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C17 C19 H19A 109.5 .
C17 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C17 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C21 C20 C25 121.8(7) .
C21 C20 C2 120.3(6) .
C25 C20 C2 118.0(7) .
C20 C21 C22 118.3(7) .
C20 C21 C26 122.7(7) .
C22 C21 C26 118.9(7) .
C23 C22 C21 120.5(8) .
C23 C22 H22 119.8 .
C21 C22 H22 119.8 .
C24 C23 C22 120.2(7) .
C24 C23 H23 119.9 .
C22 C23 H23 119.9 .
C23 C24 C25 121.7(7) .
C23 C24 H24 119.2 .
C25 C24 H24 119.2 .
C24 C25 C20 117.5(7) .
C24 C25 C29 120.7(7) .
C20 C25 C29 121.7(7) .
C28 C26 C27 112.7(7) .
C28 C26 C21 114.0(7) .
C27 C26 C21 109.6(7) .
C28 C26 H26 106.7 .
C27 C26 H26 106.7 .
C21 C26 H26 106.7 .
C26 C27 H27A 109.5 .
C26 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C26 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C26 C28 H28A 109.5 .
C26 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C26 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C31 C29 C30 110.9(7) .
C31 C29 C25 111.9(7) .
C30 C29 C25 110.7(7) .
C31 C29 H29 107.7 .
C30 C29 H29 107.7 .
C25 C29 H29 107.7 .
C29 C30 H30A 109.5 .
C29 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C29 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C29 C31 H31A 109.5 .
C29 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
C29 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C46 C41 C42 119.1(8) .
C46 C41 C47 120.1(8) .
C42 C41 C47 120.8(8) .
C41 C42 C43 120.7(9) .
C41 C42 H42 119.7 .
C43 C42 H42 119.7 .
C44 C43 C42 120.0(9) .
C44 C43 H43 120.0 .
C42 C43 H43 120.0 .
C43 C44 C45 120.7(9) .
C43 C44 H44 119.7 .
C45 C44 H44 119.7 .
C44 C45 C46 119.2(9) .
C44 C45 H45 120.4 .
C46 C45 H45 120.4 .
C41 C46 C45 120.3(9) .
C41 C46 H46 119.8 .
C45 C46 H46 119.8 .
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 C1 2.165(7) .
Sn1 Sn1 2.6476(12) 2_777
O1 C4 1.368(9) .
O1 C7 1.422(9) .
C1 C6 1.391(10) .
C1 C2 1.420(10) .
C2 C3 1.389(11) .
C2 C20 1.504(11) .
C3 C4 1.394(10) .
C3 H3 0.9500 .
C4 C5 1.394(11) .
C5 C6 1.390(11) .
C5 H5 0.9500 .
C6 C8 1.522(10) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.396(10) .
C8 C13 1.408(10) .
C9 C10 1.420(12) .
C9 C14 1.533(10) .
C10 C11 1.380(12) .
C10 H10 0.9500 .
C11 C12 1.372(12) .
C11 H11 0.9500 .
C12 C13 1.399(12) .
C12 H12 0.9500 .
C13 C17 1.520(11) .
C14 C15 1.508(11) .
C14 C16 1.529(11) .
C14 H14 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C19 1.522(11) .
C17 C18 1.538(11) .
C17 H17 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.382(11) .
C20 C25 1.421(10) .
C21 C22 1.408(10) .
C21 C26 1.518(10) .
C22 C23 1.397(12) .
C22 H22 0.9500 .
C23 C24 1.362(13) .
C23 H23 0.9500 .
C24 C25 1.397(11) .
C24 H24 0.9500 .
C25 C29 1.521(11) .
C26 C28 1.517(12) .
C26 C27 1.518(11) .
C26 H26 1.0000 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C31 1.509(12) .
C29 C30 1.514(12) .
C29 H29 1.0000 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C41 C46 1.378(12) .
C41 C42 1.379(11) .
C41 C47 1.504(12) .
C42 C43 1.399(14) .
C42 H42 0.9500 .
C43 C44 1.356(16) .
C43 H43 0.9500 .
C44 C45 1.384(16) .
C44 H44 0.9500 .
C45 C46 1.409(12) .
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
_geom_torsion_site_symmetry_1
Sn1 Sn1 C1 C6 -177.9(4) 2_777
Sn1 Sn1 C1 C2 2.6(7) 2_777
C6 C1 C2 C3 0.0(10) .
Sn1 C1 C2 C3 179.5(5) .
C6 C1 C2 C20 -178.4(7) .
Sn1 C1 C2 C20 1.1(9) .
C1 C2 C3 C4 0.3(11) .
C20 C2 C3 C4 178.7(6) .
C7 O1 C4 C3 176.9(7) .
C7 O1 C4 C5 -3.2(11) .
C2 C3 C4 O1 179.6(6) .
C2 C3 C4 C5 -0.4(11) .
O1 C4 C5 C6 -179.8(7) .
C3 C4 C5 C6 0.1(10) .
C4 C5 C6 C1 0.2(11) .
C4 C5 C6 C8 179.6(6) .
C2 C1 C6 C5 -0.3(10) .
Sn1 C1 C6 C5 -179.8(5) .
C2 C1 C6 C8 -179.7(6) .
Sn1 C1 C6 C8 0.8(8) .
C5 C6 C8 C9 -91.4(8) .
C1 C6 C8 C9 88.0(9) .
C5 C6 C8 C13 89.8(9) .
C1 C6 C8 C13 -90.8(8) .
C13 C8 C9 C10 -1.1(11) .
C6 C8 C9 C10 -179.9(7) .
C13 C8 C9 C14 179.3(7) .
C6 C8 C9 C14 0.5(11) .
C8 C9 C10 C11 -1.1(11) .
C14 C9 C10 C11 178.5(7) .
C9 C10 C11 C12 2.0(12) .
C10 C11 C12 C13 -0.8(12) .
C11 C12 C13 C8 -1.4(12) .
C11 C12 C13 C17 179.8(7) .
C9 C8 C13 C12 2.3(11) .
C6 C8 C13 C12 -179.0(7) .
C9 C8 C13 C17 -178.9(7) .
C6 C8 C13 C17 -0.2(11) .
C8 C9 C14 C15 -121.4(9) .
C10 C9 C14 C15 59.0(10) .
C8 C9 C14 C16 114.4(8) .
C10 C9 C14 C16 -65.2(10) .
C12 C13 C17 C19 -50.3(10) .
C8 C13 C17 C19 131.0(8) .
C12 C13 C17 C18 73.4(10) .
C8 C13 C17 C18 -105.3(8) .
C3 C2 C20 C21 -89.1(9) .
C1 C2 C20 C21 89.2(9) .
C3 C2 C20 C25 91.3(9) .
C1 C2 C20 C25 -90.3(9) .
C25 C20 C21 C22 0.7(12) .
C2 C20 C21 C22 -178.8(7) .
C25 C20 C21 C26 -177.2(7) .
C2 C20 C21 C26 3.3(11) .
C20 C21 C22 C23 -1.3(12) .
C26 C21 C22 C23 176.7(7) .
C21 C22 C23 C24 2.1(12) .
C22 C23 C24 C25 -2.1(13) .
C23 C24 C25 C20 1.5(12) .
C23 C24 C25 C29 -175.9(8) .
C21 C20 C25 C24 -0.7(12) .
C2 C20 C25 C24 178.8(7) .
C21 C20 C25 C29 176.6(7) .
C2 C20 C25 C29 -3.8(11) .
C20 C21 C26 C28 -131.2(8) .
C22 C21 C26 C28 50.8(11) .
C20 C21 C26 C27 101.3(9) .
C22 C21 C26 C27 -76.6(9) .
C24 C25 C29 C31 -47.0(11) .
C20 C25 C29 C31 135.7(8) .
C24 C25 C29 C30 77.2(10) .
C20 C25 C29 C30 -100.1(9) .
C46 C41 C42 C43 -2.3(13) .
C47 C41 C42 C43 176.3(9) .
C41 C42 C43 C44 1.7(14) .
C42 C43 C44 C45 -1.0(15) .
C43 C44 C45 C46 0.9(16) .
C42 C41 C46 C45 2.2(13) .
C47 C41 C46 C45 -176.4(9) .
C44 C45 C46 C41 -1.5(15) .
