#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/08/7200833.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_7200833
loop_
_publ_author_name
'Bettens, Ryan P. A.'
'Dakternieks, Dainis'
'Duthie, Andrew'
'Kuan, Fong Sheen'
'Tiekink, Edward R. T.'
_publ_section_title
;
 The influence of crystal packing effects upon the molecular structures
 of Ph3Sn(CH2)nSnPh3, n = 1 to 8, as determined by X-ray
 crystallography and DFT molecular orbital calculations. Supramolecular
 aggregation patterns sustained by C--H⋯π interactions
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1362
_journal_paper_doi               10.1039/b822682b
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C39 H36 Sn2'
_chemical_formula_sum            'C39 H36 Sn2'
_chemical_formula_weight         742.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 108.97(7)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   44.70(4)
_cell_length_b                   6.650(8)
_cell_length_c                   17.806(16)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      9.6
_cell_measurement_theta_min      7.3
_cell_volume                     5005(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control (MSC, 1996)'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) & Brandenburg (Crystal Impact, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'PATTY in DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_sigmaI/netI    0.055
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6324
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.521
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trig. block'
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.67
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         6241
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.059
_refine_ls_R_factor_gt           0.030
_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)+(0.0360P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.070
_refine_ls_wR_factor_ref         0.079
_reflns_number_gt                4724
_reflns_number_total             6241
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b822682b.txt
_cod_data_source_block           3
_cod_original_sg_symbol_Hall     'C 2y '
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7200833
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.283598(9) 0.56124(6) 0.78284(2) 0.02614(10) Uani 1 1 d . . .
Sn2 Sn 0.141453(8) 0.52397(7) 0.63334(2) 0.03089(11) Uani 1 1 d . . .
Sn3 Sn 0.505804(9) 0.50030(7) 0.17557(2) 0.03095(11) Uani 1 1 d . . .
C1 C 0.24406(15) 0.3600(11) 0.7374(4) 0.0356(15) Uani 1 1 d . . .
H1A H 0.2475 0.2749 0.6952 0.043 Uiso 1 1 calc R . .
H1B H 0.2427 0.2706 0.7806 0.043 Uiso 1 1 calc R . .
C2 C 0.21337(13) 0.4739(11) 0.7039(4) 0.0332(15) Uani 1 1 d . . .
H2A H 0.2141 0.5499 0.6567 0.040 Uiso 1 1 calc R . .
H2B H 0.2119 0.5732 0.7439 0.040 Uiso 1 1 calc R . .
C3 C 0.18362(15) 0.3468(12) 0.6801(4) 0.0397(17) Uani 1 1 d . . .
H3A H 0.1825 0.2711 0.7270 0.048 Uiso 1 1 calc R . .
H3B H 0.1847 0.2479 0.6395 0.048 Uiso 1 1 calc R . .
C4 C 0.5005(2) 0.3157(13) 0.0721(4) 0.0439(19) Uani 1 1 d . . .
H4A H 0.5182 0.2184 0.0844 0.053 Uiso 1 1 calc R . .
H4B H 0.4806 0.2381 0.0599 0.053 Uiso 1 1 calc R . .
C5 C 0.5000 0.4364(18) 0.0000 0.044(3) Uani 1 2 d S . .
H5A H 0.5189 0.5245 0.0146 0.053 Uiso 0.50 1 calc PR . .
H5B H 0.4811 0.5245 -0.0146 0.053 Uiso 0.50 1 calc PR . .
C11 C 0.27688(16) 0.7508(10) 0.8741(4) 0.0313(14) Uani 1 1 d . . .
C12 C 0.29954(18) 0.7501(12) 0.9502(4) 0.0399(17) Uani 1 1 d . . .
H12 H 0.3174 0.6635 0.9614 0.048 Uiso 1 1 calc R . .
C13 C 0.2961(2) 0.8743(13) 1.0088(4) 0.049(2) Uani 1 1 d . . .
H13 H 0.3118 0.8737 1.0598 0.058 Uiso 1 1 calc R . .
C14 C 0.2703(2) 0.9990(15) 0.9944(5) 0.056(2) Uani 1 1 d . . .
H14 H 0.2678 1.0821 1.0353 0.067 Uiso 1 1 calc R . .
C15 C 0.24792(18) 1.0017(14) 0.9191(5) 0.0510(18) Uani 1 1 d . . .
H15 H 0.2301 1.0882 0.9083 0.061 Uiso 1 1 calc R . .
C16 C 0.25135(17) 0.8802(11) 0.8600(4) 0.0382(16) Uani 1 1 d . . .
H16 H 0.2360 0.8851 0.8086 0.046 Uiso 1 1 calc R . .
C21 C 0.32799(14) 0.4203(10) 0.8420(3) 0.0288(13) Uani 1 1 d . . .
C22 C 0.35595(14) 0.5012(15) 0.8388(4) 0.0422(16) Uani 1 1 d . . .
H22 H 0.3554 0.6072 0.8027 0.051 Uiso 1 1 calc R . .
C23 C 0.38508(16) 0.4289(14) 0.8884(5) 0.051(2) Uani 1 1 d . . .
H23 H 0.4042 0.4872 0.8865 0.061 Uiso 1 1 calc R . .
C24 C 0.38588(18) 0.2716(14) 0.9402(4) 0.049(2) Uani 1 1 d . . .
H24 H 0.4055 0.2217 0.9743 0.058 Uiso 1 1 calc R . .
C25 C 0.35779(17) 0.1887(13) 0.9415(4) 0.0441(18) Uani 1 1 d . . .
H25 H 0.3582 0.0799 0.9764 0.053 Uiso 1 1 calc R . .
C26 C 0.32916(16) 0.2613(11) 0.8932(4) 0.0359(15) Uani 1 1 d . . .
H26 H 0.3101 0.2019 0.8949 0.043 Uiso 1 1 calc R . .
C31 C 0.28706(15) 0.7609(11) 0.6922(4) 0.0293(14) Uani 1 1 d . . .
C32 C 0.27238(17) 0.7213(12) 0.6117(4) 0.0390(16) Uani 1 1 d . . .
H32 H 0.2604 0.6014 0.5961 0.047 Uiso 1 1 calc R . .
C33 C 0.27501(17) 0.8548(13) 0.5539(4) 0.0411(17) Uani 1 1 d . . .
H33 H 0.2649 0.8251 0.4993 0.049 Uiso 1 1 calc R . .
C34 C 0.29220(16) 1.0290(14) 0.5753(4) 0.0451(18) Uani 1 1 d . . .
H34 H 0.2941 1.1199 0.5360 0.054 Uiso 1 1 calc R . .
C35 C 0.30683(17) 1.0705(14) 0.6557(4) 0.0462(18) Uani 1 1 d . . .
H35 H 0.3186 1.1912 0.6711 0.055 Uiso 1 1 calc R . .
C36 C 0.30441(16) 0.9377(11) 0.7135(4) 0.0390(16) Uani 1 1 d . . .
H36 H 0.3147 0.9676 0.7680 0.047 Uiso 1 1 calc R . .
C41 C 0.14722(16) 0.7148(12) 0.5413(4) 0.0344(15) Uani 1 1 d . . .
C42 C 0.17128(17) 0.8590(11) 0.5608(4) 0.0382(16) Uani 1 1 d . . .
H42 H 0.1846 0.8721 0.6143 0.046 Uiso 1 1 calc R . .
C43 C 0.17584(17) 0.9826(13) 0.5032(4) 0.0469(18) Uani 1 1 d . . .
H43 H 0.1923 1.0801 0.5176 0.056 Uiso 1 1 calc R . .
C44 C 0.15688(18) 0.9662(13) 0.4254(5) 0.048(2) Uani 1 1 d . . .
H44 H 0.1602 1.0510 0.3859 0.058 Uiso 1 1 calc R . .
C45 C 0.13307(18) 0.8252(14) 0.4055(4) 0.048(2) Uani 1 1 d . . .
H45 H 0.1196 0.8137 0.3520 0.058 Uiso 1 1 calc R . .
C46 C 0.12858(17) 0.6992(13) 0.4634(4) 0.0410(17) Uani 1 1 d . . .
H46 H 0.1123 0.6007 0.4486 0.049 Uiso 1 1 calc R . .
C51 C 0.10036(14) 0.3423(10) 0.5850(4) 0.0312(14) Uani 1 1 d . . .
C52 C 0.09851(15) 0.2032(12) 0.5253(4) 0.0361(15) Uani 1 1 d . . .
H52 H 0.1156 0.1914 0.5050 0.043 Uiso 1 1 calc R . .
C53 C 0.07228(15) 0.0821(11) 0.4950(4) 0.0380(15) Uani 1 1 d . . .
H53 H 0.0715 -0.0120 0.4543 0.046 Uiso 1 1 calc R . .
C54 C 0.04695(15) 0.0974(12) 0.5238(4) 0.0424(17) Uani 1 1 d . . .
H54 H 0.0287 0.0158 0.5025 0.051 Uiso 1 1 calc R . .
C55 C 0.04870(15) 0.2306(12) 0.5830(4) 0.0406(18) Uani 1 1 d . . .
H55 H 0.0316 0.2403 0.6035 0.049 Uiso 1 1 calc R . .
C56 C 0.07493(15) 0.3524(11) 0.6138(4) 0.0343(15) Uani 1 1 d . . .
H56 H 0.0756 0.4442 0.6552 0.041 Uiso 1 1 calc R . .
C61 C 0.13740(16) 0.7123(12) 0.7269(4) 0.0339(15) Uani 1 1 d . . .
C62 C 0.15828(17) 0.6860(14) 0.8042(4) 0.047(2) Uani 1 1 d . . .
H62 H 0.1733 0.5800 0.8148 0.057 Uiso 1 1 calc R . .
C63 C 0.15743(19) 0.8109(16) 0.8655(5) 0.056(2) Uani 1 1 d . . .
H63 H 0.1720 0.7910 0.9173 0.067 Uiso 1 1 calc R . .
C64 C 0.1360(2) 0.9613(15) 0.8523(4) 0.057(2) Uani 1 1 d . . .
H64 H 0.1356 1.0477 0.8945 0.068 Uiso 1 1 calc R . .
C65 C 0.1146(2) 0.9880(16) 0.7767(4) 0.064(3) Uani 1 1 d . . .
H65 H 0.0989 1.0899 0.7675 0.076 Uiso 1 1 calc R . .
C66 C 0.1159(2) 0.8684(13) 0.7149(4) 0.053(2) Uani 1 1 d . . .
H66 H 0.1018 0.8934 0.6630 0.064 Uiso 1 1 calc R . .
C71 C 0.46513(15) 0.6903(12) 0.1515(4) 0.0330(15) Uani 1 1 d . . .
C72 C 0.46516(17) 0.8577(12) 0.2000(4) 0.0424(17) Uani 1 1 d . . .
H72 H 0.4834 0.8865 0.2441 0.051 Uiso 1 1 calc R . .
C73 C 0.43880(16) 0.9810(14) 0.1841(4) 0.0458(18) Uani 1 1 d . . .
H73 H 0.4386 1.0901 0.2184 0.055 Uiso 1 1 calc R . .
C74 C 0.41268(18) 0.9440(14) 0.1177(4) 0.050(2) Uani 1 1 d . . .
H74 H 0.3947 1.0291 0.1059 0.060 Uiso 1 1 calc R . .
C75 C 0.41286(19) 0.7863(15) 0.0698(5) 0.051(2) Uani 1 1 d . . .
H75 H 0.3950 0.7624 0.0242 0.061 Uiso 1 1 calc R . .
C76 C 0.43850(17) 0.6606(13) 0.0862(4) 0.0436(19) Uani 1 1 d . . .
H76 H 0.4379 0.5504 0.0518 0.052 Uiso 1 1 calc R . .
C81 C 0.51109(15) 0.3246(10) 0.2791(3) 0.0273(14) Uani 1 1 d . . .
C82 C 0.48938(17) 0.3370(11) 0.3200(4) 0.0354(15) Uani 1 1 d . . .
H82 H 0.4726 0.4313 0.3032 0.043 Uiso 1 1 calc R . .
C83 C 0.49169(19) 0.2155(12) 0.3846(4) 0.0423(18) Uani 1 1 d . . .
H83 H 0.4764 0.2255 0.4110 0.051 Uiso 1 1 calc R . .
C84 C 0.51628(17) 0.0792(12) 0.4107(4) 0.0421(16) Uani 1 1 d . . .
H84 H 0.5179 -0.0039 0.4553 0.051 Uiso 1 1 calc R . .
C85 C 0.53839(14) 0.0639(12) 0.3721(4) 0.0384(15) Uani 1 1 d . . .
H85 H 0.5555 -0.0283 0.3904 0.046 Uiso 1 1 calc R . .
C86 C 0.53556(15) 0.1854(11) 0.3057(4) 0.0344(15) Uani 1 1 d . . .
H86 H 0.5505 0.1724 0.2784 0.041 Uiso 1 1 calc R . .
C91 C 0.54670(15) 0.6889(12) 0.1972(4) 0.0339(15) Uani 1 1 d . . .
C92 C 0.57177(17) 0.6831(12) 0.2680(5) 0.0454(18) Uani 1 1 d . . .
H92 H 0.5709 0.5918 0.3083 0.054 Uiso 1 1 calc R . .
C93 C 0.59822(19) 0.8073(15) 0.2819(5) 0.058(2) Uani 1 1 d . . .
H93 H 0.6149 0.8018 0.3312 0.069 Uiso 1 1 calc R . .
C94 C 0.59986(18) 0.9378(15) 0.2234(6) 0.060(2) Uani 1 1 d . . .
H94 H 0.6178 1.0216 0.2316 0.072 Uiso 1 1 calc R . .
C95 C 0.5751(2) 0.9457(15) 0.1527(5) 0.062(2) Uani 1 1 d . . .
H95 H 0.5760 1.0364 0.1123 0.075 Uiso 1 1 calc R . .
C96 C 0.54872(19) 0.8211(13) 0.1400(5) 0.0459(18) Uani 1 1 d . . .
H96 H 0.5319 0.8283 0.0910 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'
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31 Sn1 C21 111.2(2) . . ?
C31 Sn1 C11 105.6(3) . . ?
C21 Sn1 C11 102.7(3) . . ?
C31 Sn1 C1 110.8(3) . . ?
C21 Sn1 C1 115.5(3) . . ?
C11 Sn1 C1 110.4(3) . . ?
C51 Sn2 C61 111.5(3) . . ?
C51 Sn2 C3 112.2(3) . . ?
C61 Sn2 C3 107.8(3) . . ?
C51 Sn2 C41 109.1(3) . . ?
C61 Sn2 C41 108.0(3) . . ?
C3 Sn2 C41 108.1(3) . . ?
C81 Sn3 C71 110.2(3) . . ?
C81 Sn3 C91 108.5(3) . . ?
C71 Sn3 C91 108.0(3) . . ?
C81 Sn3 C4 112.1(3) . . ?
C71 Sn3 C4 108.3(3) . . ?
C91 Sn3 C4 109.6(3) . . ?
C2 C1 Sn1 111.5(5) . . ?
C2 C1 H1A 109.3 . . ?
Sn1 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
Sn1 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
C1 C2 C3 115.6(6) . . ?
C1 C2 H2A 108.4 . . ?
C3 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
C3 C2 H2B 108.4 . . ?
H2A C2 H2B 107.4 . . ?
C2 C3 Sn2 112.5(5) . . ?
C2 C3 H3A 109.1 . . ?
Sn2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
Sn2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C5 C4 Sn3 113.0(6) . . ?
C5 C4 H4A 109.0 . . ?
Sn3 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
Sn3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 C4 115.7(10) . 2_655 ?
C4 C5 H5A 108.4 . . ?
C4 C5 H5A 108.4 2_655 . ?
C4 C5 H5B 108.4 . . ?
C4 C5 H5B 108.4 2_655 . ?
H5A C5 H5B 107.4 . . ?
C16 C11 C12 118.1(7) . . ?
C16 C11 Sn1 122.4(5) . . ?
C12 C11 Sn1 119.5(5) . . ?
C13 C12 C11 120.4(8) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.9(8) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 119.0(8) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 120.5(8) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C11 121.1(7) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C22 C21 C26 118.9(6) . . ?
C22 C21 Sn1 121.2(5) . . ?
C26 C21 Sn1 119.3(5) . . ?
C21 C22 C23 120.7(8) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 119.7(7) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 119.1(7) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C26 C25 C24 121.0(8) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C21 120.5(7) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C36 C31 C32 118.3(6) . . ?
C36 C31 Sn1 119.4(5) . . ?
C32 C31 Sn1 122.3(5) . . ?
C33 C32 C31 121.0(7) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 120.4(7) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.0(7) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 C34 120.8(8) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C31 120.5(6) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C46 C41 C42 118.0(7) . . ?
C46 C41 Sn2 122.8(6) . . ?
C42 C41 Sn2 119.2(5) . . ?
C43 C42 C41 120.8(7) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 120.7(8) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 119.1(8) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C44 C45 C46 120.4(7) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 121.1(8) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C52 C51 C56 117.5(6) . . ?
C52 C51 Sn2 121.0(5) . . ?
C56 C51 Sn2 121.5(5) . . ?
C53 C52 C51 121.2(6) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C52 C53 C54 120.2(7) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C55 C54 C53 119.0(6) . . ?
C55 C54 H54 120.5 . . ?
C53 C54 H54 120.5 . . ?
C54 C55 C56 121.1(6) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C55 C56 C51 120.9(7) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
C66 C61 C62 116.9(7) . . ?
C66 C61 Sn2 123.3(5) . . ?
C62 C61 Sn2 119.6(6) . . ?
C63 C62 C61 121.4(8) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C64 C63 C62 120.5(8) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C65 119.3(8) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 H64 120.3 . . ?
C66 C65 C64 120.5(8) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C65 C66 C61 121.3(7) . . ?
C65 C66 H66 119.4 . . ?
C61 C66 H66 119.4 . . ?
C76 C71 C72 117.2(7) . . ?
C76 C71 Sn3 121.9(6) . . ?
C72 C71 Sn3 120.8(5) . . ?
C73 C72 C71 120.7(7) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C74 C73 C72 119.6(8) . . ?
C74 C73 H73 120.2 . . ?
C72 C73 H73 120.2 . . ?
C75 C74 C73 119.9(8) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C76 120.9(7) . . ?
C74 C75 H75 119.5 . . ?
C76 C75 H75 119.5 . . ?
C75 C76 C71 121.6(8) . . ?
C75 C76 H76 119.2 . . ?
C71 C76 H76 119.2 . . ?
C82 C81 C86 117.7(6) . . ?
C82 C81 Sn3 121.4(5) . . ?
C86 C81 Sn3 120.9(5) . . ?
C83 C82 C81 121.7(7) . . ?
C83 C82 H82 119.2 . . ?
C81 C82 H82 119.2 . . ?
C82 C83 C84 120.0(6) . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C85 C84 C83 120.0(6) . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C85 C86 119.7(6) . . ?
C84 C85 H85 120.2 . . ?
C86 C85 H85 120.2 . . ?
C81 C86 C85 121.0(6) . . ?
C81 C86 H86 119.5 . . ?
C85 C86 H86 119.5 . . ?
C96 C91 C92 117.7(7) . . ?
C96 C91 Sn3 120.0(5) . . ?
C92 C91 Sn3 122.4(6) . . ?
C91 C92 C93 122.1(8) . . ?
C91 C92 H92 119.0 . . ?
C93 C92 H92 119.0 . . ?
C94 C93 C92 119.3(8) . . ?
C94 C93 H93 120.4 . . ?
C92 C93 H93 120.4 . . ?
C93 C94 C95 119.4(8) . . ?
C93 C94 H94 120.3 . . ?
C95 C94 H94 120.3 . . ?
C94 C95 C96 120.5(8) . . ?
C94 C95 H95 119.7 . . ?
C96 C95 H95 119.7 . . ?
C91 C96 C95 121.1(7) . . ?
C91 C96 H96 119.4 . . ?
C95 C96 H96 119.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C31 2.134(7) . ?
Sn1 C21 2.137(6) . ?
Sn1 C11 2.153(7) . ?
Sn1 C1 2.154(7) . ?
Sn2 C51 2.132(7) . ?
Sn2 C61 2.139(7) . ?
Sn2 C3 2.148(7) . ?
Sn2 C41 2.154(7) . ?
Sn3 C81 2.129(6) . ?
Sn3 C71 2.140(7) . ?
Sn3 C91 2.146(7) . ?
Sn3 C4 2.161(7) . ?
C1 C2 1.510(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.516(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.509(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C4 1.509(9) 2_655 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C11 C16 1.386(10) . ?
C11 C12 1.404(9) . ?
C12 C13 1.377(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.379(9) . ?
C21 C26 1.386(9) . ?
C22 C23 1.399(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.392(10) . ?
C31 C32 1.393(9) . ?
C32 C33 1.393(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.374(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.370(9) . ?
C41 C42 1.398(10) . ?
C42 C43 1.379(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.374(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(11) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.391(9) . ?
C51 C56 1.393(9) . ?
C52 C53 1.379(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.391(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.359(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.383(10) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.383(11) . ?
C61 C62 1.401(9) . ?
C62 C63 1.382(11) . ?
C62 H62 0.9500 . ?
C63 C64 1.352(12) . ?
C63 H63 0.9500 . ?
C64 C65 1.386(10) . ?
C64 H64 0.9500 . ?
C65 C66 1.374(11) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C76 1.381(9) . ?
C71 C72 1.409(10) . ?
C72 C73 1.387(10) . ?
C72 H72 0.9500 . ?
C73 C74 1.386(10) . ?
C73 H73 0.9500 . ?
C74 C75 1.353(12) . ?
C74 H74 0.9500 . ?
C75 C76 1.371(11) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C82 1.394(9) . ?
C81 C86 1.393(9) . ?
C82 C83 1.381(9) . ?
C82 H82 0.9500 . ?
C83 C84 1.383(11) . ?
C83 H83 0.9500 . ?
C84 C85 1.379(9) . ?
C84 H84 0.9500 . ?
C85 C86 1.404(9) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C91 C96 1.369(10) . ?
C91 C92 1.389(10) . ?
C92 C93 1.397(12) . ?
C92 H92 0.9500 . ?
C93 C94 1.376(12) . ?
C93 H93 0.9500 . ?
C94 C95 1.381(12) . ?
C94 H94 0.9500 . ?
C95 C96 1.399(11) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 Sn1 C1 C2 -58.1(5) . . . . ?
C21 Sn1 C1 C2 174.5(4) . . . . ?
C11 Sn1 C1 C2 58.6(5) . . . . ?
Sn1 C1 C2 C3 -172.4(5) . . . . ?
C1 C2 C3 Sn2 180.0(5) . . . . ?
C51 Sn2 C3 C2 171.9(5) . . . . ?
C61 Sn2 C3 C2 -65.0(6) . . . . ?
C41 Sn2 C3 C2 51.6(6) . . . . ?
C81 Sn3 C4 C5 -174.3(4) . . . . ?
C71 Sn3 C4 C5 63.9(5) . . . . ?
C91 Sn3 C4 C5 -53.8(5) . . . . ?
Sn3 C4 C5 C4 174.5(6) . . . 2_655 ?
C31 Sn1 C11 C16 59.8(6) . . . . ?
C21 Sn1 C11 C16 176.3(6) . . . . ?
C1 Sn1 C11 C16 -60.0(6) . . . . ?
C31 Sn1 C11 C12 -117.9(6) . . . . ?
C21 Sn1 C11 C12 -1.3(6) . . . . ?
C1 Sn1 C11 C12 122.3(6) . . . . ?
C16 C11 C12 C13 0.5(11) . . . . ?
Sn1 C11 C12 C13 178.2(6) . . . . ?
C11 C12 C13 C14 0.9(12) . . . . ?
C12 C13 C14 C15 -1.4(13) . . . . ?
C13 C14 C15 C16 0.6(13) . . . . ?
C14 C15 C16 C11 0.8(12) . . . . ?
C12 C11 C16 C15 -1.3(11) . . . . ?
Sn1 C11 C16 C15 -179.0(6) . . . . ?
C31 Sn1 C21 C22 19.8(6) . . . . ?
C11 Sn1 C21 C22 -92.7(6) . . . . ?
C1 Sn1 C21 C22 147.1(6) . . . . ?
C31 Sn1 C21 C26 -169.2(5) . . . . ?
C11 Sn1 C21 C26 78.3(6) . . . . ?
C1 Sn1 C21 C26 -41.9(6) . . . . ?
C26 C21 C22 C23 -2.1(11) . . . . ?
Sn1 C21 C22 C23 168.9(6) . . . . ?
C21 C22 C23 C24 1.2(12) . . . . ?
C22 C23 C24 C25 0.3(12) . . . . ?
C23 C24 C25 C26 -0.8(12) . . . . ?
C24 C25 C26 C21 -0.2(11) . . . . ?
C22 C21 C26 C25 1.6(10) . . . . ?
Sn1 C21 C26 C25 -169.6(6) . . . . ?
C21 Sn1 C31 C36 -69.3(6) . . . . ?
C11 Sn1 C31 C36 41.4(6) . . . . ?
C1 Sn1 C31 C36 160.9(5) . . . . ?
C21 Sn1 C31 C32 111.0(6) . . . . ?
C11 Sn1 C31 C32 -138.3(6) . . . . ?
C1 Sn1 C31 C32 -18.8(6) . . . . ?
C36 C31 C32 C33 0.1(10) . . . . ?
Sn1 C31 C32 C33 179.8(5) . . . . ?
C31 C32 C33 C34 -0.1(11) . . . . ?
C32 C33 C34 C35 -0.3(11) . . . . ?
C33 C34 C35 C36 0.6(12) . . . . ?
C34 C35 C36 C31 -0.5(12) . . . . ?
C32 C31 C36 C35 0.2(11) . . . . ?
Sn1 C31 C36 C35 -179.5(6) . . . . ?
C51 Sn2 C41 C46 -6.3(7) . . . . ?
C61 Sn2 C41 C46 -127.6(6) . . . . ?
C3 Sn2 C41 C46 116.0(6) . . . . ?
C51 Sn2 C41 C42 174.9(5) . . . . ?
C61 Sn2 C41 C42 53.6(6) . . . . ?
C3 Sn2 C41 C42 -62.8(6) . . . . ?
C46 C41 C42 C43 0.5(11) . . . . ?
Sn2 C41 C42 C43 179.4(5) . . . . ?
C41 C42 C43 C44 -0.2(11) . . . . ?
C42 C43 C44 C45 0.4(12) . . . . ?
C43 C44 C45 C46 -0.9(12) . . . . ?
C42 C41 C46 C45 -1.1(11) . . . . ?
Sn2 C41 C46 C45 -179.9(5) . . . . ?
C44 C45 C46 C41 1.3(12) . . . . ?
C61 Sn2 C51 C52 -177.6(5) . . . . ?
C3 Sn2 C51 C52 -56.6(6) . . . . ?
C41 Sn2 C51 C52 63.1(6) . . . . ?
C61 Sn2 C51 C56 -0.2(6) . . . . ?
C3 Sn2 C51 C56 120.9(6) . . . . ?
C41 Sn2 C51 C56 -119.4(6) . . . . ?
C56 C51 C52 C53 1.0(10) . . . . ?
Sn2 C51 C52 C53 178.5(5) . . . . ?
C51 C52 C53 C54 0.1(11) . . . . ?
C52 C53 C54 C55 -1.1(11) . . . . ?
C53 C54 C55 C56 1.0(11) . . . . ?
C54 C55 C56 C51 0.1(11) . . . . ?
C52 C51 C56 C55 -1.1(10) . . . . ?
Sn2 C51 C56 C55 -178.6(5) . . . . ?
C51 Sn2 C61 C66 -67.1(7) . . . . ?
C3 Sn2 C61 C66 169.4(7) . . . . ?
C41 Sn2 C61 C66 52.8(7) . . . . ?
C51 Sn2 C61 C62 116.1(6) . . . . ?
C3 Sn2 C61 C62 -7.4(7) . . . . ?
C41 Sn2 C61 C62 -124.0(6) . . . . ?
C66 C61 C62 C63 -0.2(12) . . . . ?
Sn2 C61 C62 C63 176.8(7) . . . . ?
C61 C62 C63 C64 0.8(14) . . . . ?
C62 C63 C64 C65 0.6(15) . . . . ?
C63 C64 C65 C66 -2.6(15) . . . . ?
C64 C65 C66 C61 3.2(16) . . . . ?
C62 C61 C66 C65 -1.8(13) . . . . ?
Sn2 C61 C66 C65 -178.7(7) . . . . ?
C81 Sn3 C71 C76 -111.4(6) . . . . ?
C91 Sn3 C71 C76 130.2(6) . . . . ?
C4 Sn3 C71 C76 11.6(7) . . . . ?
C81 Sn3 C71 C72 71.8(6) . . . . ?
C91 Sn3 C71 C72 -46.6(6) . . . . ?
C4 Sn3 C71 C72 -165.2(5) . . . . ?
C76 C71 C72 C73 2.8(11) . . . . ?
Sn3 C71 C72 C73 179.8(6) . . . . ?
C71 C72 C73 C74 -2.8(11) . . . . ?
C72 C73 C74 C75 1.1(12) . . . . ?
C73 C74 C75 C76 0.6(13) . . . . ?
C74 C75 C76 C71 -0.5(13) . . . . ?
C72 C71 C76 C75 -1.2(11) . . . . ?
Sn3 C71 C76 C75 -178.1(6) . . . . ?
C71 Sn3 C81 C82 1.9(6) . . . . ?
C91 Sn3 C81 C82 120.0(6) . . . . ?
C4 Sn3 C81 C82 -118.9(6) . . . . ?
C71 Sn3 C81 C86 178.5(5) . . . . ?
C91 Sn3 C81 C86 -63.5(6) . . . . ?
C4 Sn3 C81 C86 57.7(6) . . . . ?
C86 C81 C82 C83 -0.3(10) . . . . ?
Sn3 C81 C82 C83 176.4(5) . . . . ?
C81 C82 C83 C84 0.9(11) . . . . ?
C82 C83 C84 C85 -0.3(11) . . . . ?
C83 C84 C85 C86 -0.8(11) . . . . ?
C82 C81 C86 C85 -0.8(10) . . . . ?
Sn3 C81 C86 C85 -177.5(5) . . . . ?
C84 C85 C86 C81 1.4(10) . . . . ?
C81 Sn3 C91 C96 -178.3(6) . . . . ?
C71 Sn3 C91 C96 -58.9(7) . . . . ?
C4 Sn3 C91 C96 59.0(7) . . . . ?
C81 Sn3 C91 C92 1.6(7) . . . . ?
C71 Sn3 C91 C92 121.1(6) . . . . ?
C4 Sn3 C91 C92 -121.1(6) . . . . ?
C96 C91 C92 C93 0.4(12) . . . . ?
Sn3 C91 C92 C93 -179.5(6) . . . . ?
C91 C92 C93 C94 -1.0(13) . . . . ?
C92 C93 C94 C95 1.1(13) . . . . ?
C93 C94 C95 C96 -0.6(14) . . . . ?
C92 C91 C96 C95 0.0(12) . . . . ?
Sn3 C91 C96 C95 180.0(6) . . . . ?
C94 C95 C96 C91 0.1(14) . . . . ?
