#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:19:20 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178894 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/23/4112385.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_4112385
loop_
_publ_author_name
'Corneliu Stanciu'
'Anne F. Richards'
'Philip P. Power'
_publ_section_title
;
 Characterization of Ar'Sn(μ-Br)Sn(Ar')CH2C6H4-4-Pri (Ar' =
 C6H3-2,6-Dipp2; Dipp = C6H3-2,6-Pri2): A Stable Structural Analogue for a
 Heavier Group 14 Element Monobridged Alkene Isomer HM(μ-H)MH2 (M = Sn or
 Pb)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4106
_journal_page_last               4107
_journal_paper_doi               10.1021/ja0316871
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C89 H120 Sn2'
_chemical_formula_weight         1427.27
_chemical_name_common            ' Dipp*SnCH2parat-butylbenzyl)2.0.5hexane'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.254(2)
_cell_length_b                   13.8095(15)
_cell_length_c                   25.875(3)
_cell_measurement_reflns_used    841
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.116
_cell_measurement_theta_min      2.357
_cell_volume                     8309.1(15)
_computing_cell_refinement       'Bruker SAINT 6.33B (Bruker 2002)'
_computing_data_collection       'Bruker SMART 5.054 (Bruker 2002)'
_computing_data_reduction        'Bruker SAINT 6.33B (Bruker 2002)'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            50292
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_time
;
frames measured at beginning and end of data collection 
;
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.8933
_exptl_absorpt_correction_T_min  0.8510
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            red/orange
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_description       needle
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.280
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0607
_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)+(0.1077P)²+21.3787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1775
_reflns_number_gt                5314
_reflns_number_total             7499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0316871si20031212_062055.cif
_cod_data_source_block           ar74x
_cod_database_code               4112385
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
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_group
Sn1 Sn -0.044080(16) 0.53997(3) -0.470968(15) 0.02056(16) Uani 0.8539(18) 1 d P
1
Sn1A Sn -0.05964(11) 0.5056(2) -0.49797(11) 0.0277(10) Uiso 0.1461(18) 1 d P 2
C1 C -0.08391(19) 0.6634(3) -0.50974(18) 0.0215(10) Uani 1 1 d . .
C2 C -0.0783(2) 0.7499(4) -0.48176(18) 0.0249(11) Uani 1 1 d . .
C3 C -0.0919(2) 0.8381(4) -0.5053(2) 0.0332(12) Uani 1 1 d . .
H3A H -0.0867 0.8956 -0.4871 0.040 Uiso 1 1 calc R .
C4 C -0.1127(2) 0.8411(4) -0.5548(2) 0.0380(13) Uani 1 1 d . .
H4A H -0.1204 0.9003 -0.5704 0.046 Uiso 1 1 calc R .
C5 C -0.1222(2) 0.7564(4) -0.5811(2) 0.0360(13) Uani 1 1 d . .
H5A H -0.1377 0.7589 -0.6143 0.043 Uiso 1 1 calc R .
C6 C -0.1093(2) 0.6664(4) -0.5594(2) 0.0286(11) Uani 1 1 d . .
C7 C -0.0612(2) 0.7488(4) -0.4257(2) 0.0306(12) Uani 1 1 d . .
C8 C -0.1017(3) 0.7228(4) -0.3878(2) 0.0373(14) Uani 1 1 d . .
C9 C -0.0867(3) 0.7256(4) -0.3359(2) 0.0492(17) Uani 1 1 d . .
H9A H -0.1135 0.7070 -0.3112 0.059 Uiso 1 1 calc R .
C10 C -0.0332(4) 0.7551(5) -0.3201(2) 0.059(2) Uani 1 1 d . .
H10A H -0.0241 0.7576 -0.2852 0.071 Uiso 1 1 calc R .
C11 C 0.0075(3) 0.7813(4) -0.3571(2) 0.0532(18) Uani 1 1 d . .
H11A H 0.0440 0.8000 -0.3464 0.064 Uiso 1 1 calc R .
C12 C -0.0055(3) 0.7801(4) -0.4102(2) 0.0386(13) Uani 1 1 d . .
C13 C -0.1632(3) 0.6972(4) -0.4029(2) 0.0432(15) Uani 1 1 d . .
H13A H -0.1615 0.6647 -0.4365 0.052 Uiso 1 1 calc R .
C14 C -0.1932(3) 0.6265(6) -0.3647(3) 0.066(2) Uani 1 1 d . .
H14A H -0.1701 0.5693 -0.3608 0.099 Uiso 1 1 calc R .
H14B H -0.2303 0.6089 -0.3780 0.099 Uiso 1 1 calc R .
H14C H -0.1976 0.6575 -0.3317 0.099 Uiso 1 1 calc R .
C15 C -0.1998(3) 0.7883(5) -0.4098(3) 0.062(2) Uani 1 1 d . .
H15A H -0.1833 0.8282 -0.4363 0.093 Uiso 1 1 calc R .
H15B H -0.2009 0.8236 -0.3778 0.093 Uiso 1 1 calc R .
H15C H -0.2382 0.7702 -0.4195 0.093 Uiso 1 1 calc R .
C16 C 0.0401(3) 0.8088(5) -0.4484(3) 0.0454(15) Uani 1 1 d . .
H16A H 0.0243 0.7984 -0.4831 0.054 Uiso 1 1 calc R .
C17 C 0.0940(3) 0.7450(5) -0.4434(3) 0.0518(17) Uani 1 1 d . .
H17A H 0.0830 0.6781 -0.4440 0.078 Uiso 1 1 calc R .
H17B H 0.1131 0.7593 -0.4114 0.078 Uiso 1 1 calc R .
H17C H 0.1195 0.7580 -0.4717 0.078 Uiso 1 1 calc R .
C18 C 0.0558(4) 0.9169(5) -0.4441(3) 0.072(2) Uani 1 1 d . .
H18A H 0.0230 0.9556 -0.4530 0.109 Uiso 1 1 calc R .
H18B H 0.0868 0.9313 -0.4673 0.109 Uiso 1 1 calc R .
H18C H 0.0674 0.9311 -0.4093 0.109 Uiso 1 1 calc R .
C19 C -0.1276(2) 0.5772(4) -0.5882(2) 0.0347(13) Uani 1 1 d . .
C20 C -0.0931(3) 0.5375(4) -0.6282(2) 0.0428(15) Uani 1 1 d . .
C21 C -0.1140(4) 0.4579(5) -0.6561(3) 0.0575(19) Uani 1 1 d . .
H21A H -0.0917 0.4305 -0.6821 0.069 Uiso 1 1 calc R .
C22 C -0.1671(4) 0.4206(5) -0.6454(3) 0.071(2) Uani 1 1 d . .
H22A H -0.1809 0.3696 -0.6653 0.085 Uiso 1 1 calc R .
C23 C -0.2004(3) 0.4555(5) -0.6065(3) 0.064(2) Uani 1 1 d . .
H23A H -0.2357 0.4266 -0.5994 0.077 Uiso 1 1 calc R .
C24 C -0.1817(3) 0.5368(5) -0.5762(3) 0.0504(17) Uani 1 1 d . .
C25 C -0.0350(3) 0.5794(5) -0.6426(2) 0.0459(15) Uani 1 1 d . .
H25A H -0.0189 0.6101 -0.6116 0.055 Uiso 1 1 calc R .
C26 C 0.0082(4) 0.5041(6) -0.6612(3) 0.062(2) Uani 1 1 d . .
H26A H 0.0098 0.4517 -0.6369 0.094 Uiso 1 1 calc R .
H26B H 0.0455 0.5333 -0.6642 0.094 Uiso 1 1 calc R .
H26C H -0.0036 0.4798 -0.6943 0.094 Uiso 1 1 calc R .
C27 C -0.0403(3) 0.6579(5) -0.6846(3) 0.0590(19) Uani 1 1 d . .
H27A H -0.0624 0.7112 -0.6715 0.089 Uiso 1 1 calc R .
H27B H -0.0592 0.6312 -0.7144 0.089 Uiso 1 1 calc R .
H27C H -0.0027 0.6802 -0.6941 0.089 Uiso 1 1 calc R .
C28 C -0.2204(3) 0.5803(7) -0.5354(3) 0.066(2) Uani 1 1 d . .
H28A H -0.1953 0.6106 -0.5096 0.080 Uiso 1 1 calc R .
C29 C -0.2583(4) 0.6633(8) -0.5595(4) 0.104(3) Uani 1 1 d . .
H29A H -0.2838 0.6886 -0.5336 0.156 Uiso 1 1 calc R .
H29B H -0.2804 0.6378 -0.5877 0.156 Uiso 1 1 calc R .
H29C H -0.2338 0.7143 -0.5719 0.156 Uiso 1 1 calc R .
C30 C -0.2576(4) 0.5077(9) -0.5072(4) 0.103(3) Uani 1 1 d . .
H30A H -0.2339 0.4573 -0.4933 0.154 Uiso 1 1 calc R .
H30B H -0.2849 0.4802 -0.5309 0.154 Uiso 1 1 calc R .
H30C H -0.2777 0.5396 -0.4797 0.154 Uiso 1 1 calc R .
C31 C -0.1181(3) 0.4472(4) -0.4573(2) 0.0401(14) Uani 1 1 d . .
H31A H -0.1483 0.4868 -0.4423 0.048 Uiso 1 1 calc R 1
H31B H -0.1320 0.4248 -0.4906 0.048 Uiso 1 1 calc R 1
C32 C -0.1100(2) 0.3595(4) -0.4230(2) 0.0328(12) Uani 1 1 d . .
C33 C -0.1485(2) 0.3356(4) -0.3839(2) 0.0329(12) Uani 1 1 d . .
H33A H -0.1781 0.3783 -0.3760 0.039 Uiso 1 1 calc R .
C34 C -0.1439(2) 0.2496(4) -0.3562(2) 0.0335(12) Uani 1 1 d . .
H34A H -0.1706 0.2361 -0.3304 0.040 Uiso 1 1 calc R .
C35 C -0.1000(2) 0.1829(4) -0.3662(2) 0.0307(12) Uani 1 1 d . .
C36 C -0.0607(2) 0.2091(4) -0.4039(2) 0.0389(14) Uani 1 1 d . .
H36A H -0.0299 0.1681 -0.4105 0.047 Uiso 1 1 calc R .
C37 C -0.0656(2) 0.2939(4) -0.4321(2) 0.0380(13) Uani 1 1 d . .
H37A H -0.0386 0.3073 -0.4576 0.046 Uiso 1 1 calc R .
C38 C -0.0955(3) 0.0858(4) -0.3385(2) 0.0370(13) Uani 1 1 d . .
C39 C -0.1426(3) 0.0716(5) -0.2982(3) 0.0605(19) Uani 1 1 d . .
H39A H -0.1395 0.1208 -0.2722 0.091 Uiso 1 1 calc R .
H39B H -0.1386 0.0089 -0.2826 0.091 Uiso 1 1 calc R .
H39C H -0.1796 0.0761 -0.3146 0.091 Uiso 1 1 calc R .
C40 C -0.1014(4) 0.0054(5) -0.3796(3) 0.066(2) Uani 1 1 d . .
H40A H -0.1390 0.0084 -0.3948 0.099 Uiso 1 1 calc R .
H40B H -0.0960 -0.0566 -0.3636 0.099 Uiso 1 1 calc R .
H40C H -0.0728 0.0146 -0.4060 0.099 Uiso 1 1 calc R .
C41 C -0.0374(3) 0.0764(5) -0.3119(3) 0.0549(18) Uani 1 1 d . .
H41A H -0.0336 0.1263 -0.2863 0.082 Uiso 1 1 calc R .
H41B H -0.0073 0.0828 -0.3370 0.082 Uiso 1 1 calc R .
H41C H -0.0348 0.0141 -0.2955 0.082 Uiso 1 1 calc R .
C42 C -0.1275(7) 0.5470(14) -0.2055(8) 0.084(6) Uani 0.50 1 d P .
H42A H -0.0953 0.5898 -0.2097 0.127 Uiso 0.50 1 calc PR .
H42B H -0.1334 0.5343 -0.1694 0.127 Uiso 0.50 1 calc PR .
H42C H -0.1613 0.5767 -0.2196 0.127 Uiso 0.50 1 calc PR .
C43 C -0.1172(6) 0.4650(14) -0.2298(6) 0.069(5) Uani 0.50 1 d P .
H43A H -0.0773 0.4482 -0.2234 0.083 Uiso 0.50 1 calc PR .
H43B H -0.1207 0.4777 -0.2665 0.083 Uiso 0.50 1 calc PR .
C44 C -0.1552(6) 0.3706(12) -0.2173(5) 0.069(5) Uani 0.50 1 d P .
H44A H -0.1407 0.3158 -0.2368 0.083 Uiso 0.50 1 calc PR .
H44B H -0.1525 0.3553 -0.1808 0.083 Uiso 0.50 1 calc PR .
C45 C -0.2149(5) 0.3883(11) -0.2310(5) 0.052(3) Uani 0.50 1 d P .
H45A H -0.2173 0.4072 -0.2671 0.062 Uiso 0.50 1 calc PR .
H45B H -0.2299 0.4411 -0.2103 0.062 Uiso 0.50 1 calc PR .
C46 C -0.2498(6) 0.3006(9) -0.2224(5) 0.047(3) Uani 0.50 1 d P .
H46A H -0.2386 0.2511 -0.2470 0.056 Uiso 0.50 1 calc PR .
H46B H -0.2424 0.2759 -0.1879 0.056 Uiso 0.50 1 calc PR .
C47 C -0.3054(7) 0.3183(10) -0.2274(5) 0.068(5) Uani 0.50 1 d P .
H47A H -0.3269 0.2617 -0.2179 0.101 Uiso 1 1 calc R .
H47B H -0.3136 0.3349 -0.2627 0.101 Uiso 1 1 calc R .
H47C H -0.3160 0.3712 -0.2053 0.101 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_3
C31 Sn1 C1 101.44(19) .
C31 Sn1 Sn1 116.06(16) 5_564
C1 Sn1 Sn1 112.07(12) 5_564
C31 Sn1A C1 107.7(2) .
C31 Sn1A Sn1A 135.4(2) 5_564
C1 Sn1A Sn1A 107.21(19) 5_564
C2 C1 C6 118.9(4) .
C2 C1 Sn1 112.8(3) .
C6 C1 Sn1 128.1(3) .
C2 C1 Sn1A 136.4(4) .
C6 C1 Sn1A 104.7(3) .
Sn1 C1 Sn1A 23.70(9) .
C3 C2 C1 119.8(4) .
C3 C2 C7 119.3(5) .
C1 C2 C7 120.9(4) .
C4 C3 C2 120.9(5) .
C4 C3 H3A 119.6 .
C2 C3 H3A 119.6 .
C5 C4 C3 119.8(5) .
C5 C4 H4A 120.1 .
C3 C4 H4A 120.1 .
C4 C5 C6 121.6(5) .
C4 C5 H5A 119.2 .
C6 C5 H5A 119.2 .
C5 C6 C1 118.8(5) .
C5 C6 C19 117.9(4) .
C1 C6 C19 123.1(4) .
C8 C7 C12 119.4(5) .
C8 C7 C2 119.9(5) .
C12 C7 C2 120.6(5) .
C9 C8 C7 119.9(6) .
C9 C8 C13 119.5(5) .
C7 C8 C13 120.6(5) .
C10 C9 C8 121.6(6) .
C10 C9 H9A 119.2 .
C8 C9 H9A 119.2 .
C9 C10 C11 119.3(6) .
C9 C10 H10A 120.3 .
C11 C10 H10A 120.3 .
C10 C11 C12 121.4(7) .
C10 C11 H11A 119.3 .
C12 C11 H11A 119.3 .
C11 C12 C7 118.3(6) .
C11 C12 C16 119.2(6) .
C7 C12 C16 122.4(5) .
C8 C13 C15 111.2(5) .
C8 C13 C14 113.7(5) .
C15 C13 C14 110.0(5) .
C8 C13 H13A 107.2 .
C15 C13 H13A 107.2 .
C14 C13 H13A 107.2 .
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 112.0(6) .
C12 C16 C17 111.6(5) .
C18 C16 C17 110.8(5) .
C12 C16 H16A 107.4 .
C18 C16 H16A 107.4 .
C17 C16 H16A 107.4 .
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 .
C24 C19 C20 120.7(6) .
C24 C19 C6 118.0(5) .
C20 C19 C6 121.2(5) .
C21 C20 C19 118.9(6) .
C21 C20 C25 118.8(6) .
C19 C20 C25 122.3(5) .
C22 C21 C20 120.2(7) .
C22 C21 H21A 119.9 .
C20 C21 H21A 119.9 .
C23 C22 C21 122.1(7) .
C23 C22 H22A 118.9 .
C21 C22 H22A 118.9 .
C22 C23 C24 120.6(7) .
C22 C23 H23A 119.7 .
C24 C23 H23A 119.7 .
C19 C24 C23 117.3(7) .
C19 C24 C28 121.8(6) .
C23 C24 C28 120.7(7) .
C20 C25 C26 113.8(6) .
C20 C25 C27 111.7(6) .
C26 C25 C27 108.1(5) .
C20 C25 H25A 107.7 .
C26 C25 H25A 107.7 .
C27 C25 H25A 107.7 .
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 C30 114.4(8) .
C24 C28 C29 110.3(7) .
C30 C28 C29 110.6(7) .
C24 C28 H28A 107.0 .
C30 C28 H28A 107.0 .
C29 C28 H28A 107.0 .
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 Sn1A 125.1(4) .
C32 C31 Sn1 117.9(4) .
Sn1A C31 Sn1 24.91(12) .
C32 C31 H31A 107.8 .
Sn1A C31 H31A 120.1 .
Sn1 C31 H31A 107.8 .
C32 C31 H31B 107.8 .
Sn1A C31 H31B 83.2 .
Sn1 C31 H31B 107.8 .
H31A C31 H31B 107.2 .
C37 C32 C33 116.4(5) .
C37 C32 C31 121.0(5) .
C33 C32 C31 122.4(5) .
C34 C33 C32 121.9(5) .
C34 C33 H33A 119.1 .
C32 C33 H33A 119.1 .
C33 C34 C35 121.5(5) .
C33 C34 H34A 119.3 .
C35 C34 H34A 119.3 .
C36 C35 C34 116.2(5) .
C36 C35 C38 121.0(5) .
C34 C35 C38 122.8(5) .
C35 C36 C37 122.6(5) .
C35 C36 H36A 118.7 .
C37 C36 H36A 118.7 .
C36 C37 C32 121.4(5) .
C36 C37 H37A 119.3 .
C32 C37 H37A 119.3 .
C41 C38 C39 108.5(5) .
C41 C38 C35 110.5(5) .
C39 C38 C35 112.6(5) .
C41 C38 C40 109.3(6) .
C39 C38 C40 108.3(6) .
C35 C38 C40 107.5(5) .
C38 C39 H39A 109.5 .
C38 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
C38 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
C38 C40 H40A 109.5 .
C38 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
C38 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C38 C41 H41A 109.5 .
C38 C41 H41B 109.5 .
H41A C41 H41B 109.5 .
C38 C41 H41C 109.5 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
C43 C42 H42A 109.5 .
C43 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
C43 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
C42 C43 C44 120.1(15) .
C42 C43 H43A 107.3 .
C44 C43 H43A 107.3 .
C42 C43 H43B 107.3 .
C44 C43 H43B 107.3 .
H43A C43 H43B 106.9 .
C45 C44 C43 109.8(13) .
C45 C44 H44A 109.7 .
C43 C44 H44A 109.7 .
C45 C44 H44B 109.7 .
C43 C44 H44B 109.7 .
H44A C44 H44B 108.2 .
C44 C45 C46 110.5(13) .
C44 C45 H45A 109.5 .
C46 C45 H45A 109.5 .
C44 C45 H45B 109.5 .
C46 C45 H45B 109.5 .
H45A C45 H45B 108.1 .
C47 C46 C45 111.8(12) .
C47 C46 H46A 109.3 .
C45 C46 H46A 109.3 .
C47 C46 H46B 109.3 .
C45 C46 H46B 109.3 .
H46A C46 H46B 107.9 .
C46 C47 H47A 109.5 .
C46 C47 H47B 109.5 .
H47A C47 H47B 109.5 .
C46 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 2.175(6) .
Sn1 C1 2.184(5) .
Sn1 Sn1 2.7711(7) 5_564
Sn1A C31 1.899(6) .
Sn1A C1 2.272(5) .
Sn1A Sn1A 2.780(5) 5_564
C1 C2 1.403(7) .
C1 C6 1.414(7) .
C2 C3 1.398(7) .
C2 C7 1.505(7) .
C3 C4 1.369(8) .
C3 H3A 0.9300 .
C4 C5 1.372(8) .
C4 H4A 0.9300 .
C5 C6 1.397(7) .
C5 H5A 0.9300 .
C6 C19 1.501(7) .
C7 C8 1.406(7) .
C7 C12 1.423(8) .
C8 C9 1.388(8) .
C8 C13 1.524(9) .
C9 C10 1.371(10) .
C9 H9A 0.9300 .
C10 C11 1.392(10) .
C10 H10A 0.9300 .
C11 C12 1.407(8) .
C11 H11A 0.9300 .
C12 C16 1.504(9) .
C13 C15 1.529(9) .
C13 C14 1.554(8) .
C13 H13A 0.9800 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C18 1.540(10) .
C16 C17 1.538(9) .
C16 H16A 0.9800 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C24 1.410(9) .
C19 C20 1.420(8) .
C20 C21 1.402(8) .
C20 C25 1.518(9) .
C21 C22 1.367(12) .
C21 H21A 0.9300 .
C22 C23 1.358(11) .
C22 H22A 0.9300 .
C23 C24 1.437(10) .
C23 H23A 0.9300 .
C24 C28 1.510(10) .
C25 C26 1.523(9) .
C25 C27 1.540(9) .
C25 H25A 0.9800 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 C30 1.513(12) .
C28 C29 1.575(12) .
C28 H28A 0.9800 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 C32 1.514(7) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C37 1.394(7) .
C32 C33 1.392(7) .
C33 C34 1.391(7) .
C33 H33A 0.9300 .
C34 C35 1.398(7) .
C34 H34A 0.9300 .
C35 C36 1.383(8) .
C35 C38 1.525(7) .
C36 C37 1.385(8) .
C36 H36A 0.9300 .
C37 H37A 0.9300 .
C38 C41 1.521(8) .
C38 C39 1.525(9) .
C38 C40 1.544(8) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 C43 1.32(2) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 C44 1.61(2) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.454(18) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.476(18) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 C47 1.321(18) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
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
C31 Sn1 C1 C2 117.3(4) .
Sn1 Sn1 C1 C2 -118.3(3) 5_564
C31 Sn1 C1 C6 -68.1(5) .
Sn1 Sn1 C1 C6 56.3(4) 5_564
C31 Sn1 C1 Sn1A -58.1(2) .
Sn1 Sn1 C1 Sn1A 66.37(16) 5_564
C31 Sn1A C1 C2 83.2(5) .
Sn1A Sn1A C1 C2 -68.6(5) 5_564
C31 Sn1A C1 C6 -98.7(4) .
Sn1A Sn1A C1 C6 109.5(3) 5_564
C31 Sn1A C1 Sn1 89.4(3) .
Sn1A Sn1A C1 Sn1 -62.37(17) 5_564
C6 C1 C2 C3 -6.9(7) .
Sn1 C1 C2 C3 168.3(4) .
Sn1A C1 C2 C3 171.0(4) .
C6 C1 C2 C7 169.4(4) .
Sn1 C1 C2 C7 -15.5(6) .
Sn1A C1 C2 C7 -12.8(7) .
C1 C2 C3 C4 2.4(8) .
C7 C2 C3 C4 -173.9(5) .
C2 C3 C4 C5 2.2(8) .
C3 C4 C5 C6 -2.3(9) .
C4 C5 C6 C1 -2.2(8) .
C4 C5 C6 C19 172.7(5) .
C2 C1 C6 C5 6.7(7) .
Sn1 C1 C6 C5 -167.6(4) .
Sn1A C1 C6 C5 -171.7(4) .
C2 C1 C6 C19 -167.9(5) .
Sn1 C1 C6 C19 17.8(7) .
Sn1A C1 C6 C19 13.7(6) .
C3 C2 C7 C8 100.0(6) .
C1 C2 C7 C8 -76.3(6) .
C3 C2 C7 C12 -75.7(6) .
C1 C2 C7 C12 108.0(6) .
C12 C7 C8 C9 -1.6(8) .
C2 C7 C8 C9 -177.3(5) .
C12 C7 C8 C13 174.8(5) .
C2 C7 C8 C13 -0.9(7) .
C7 C8 C9 C10 1.3(8) .
C13 C8 C9 C10 -175.1(5) .
C8 C9 C10 C11 -1.2(9) .
C9 C10 C11 C12 1.4(10) .
C10 C11 C12 C7 -1.7(9) .
C10 C11 C12 C16 -179.8(6) .
C8 C7 C12 C11 1.8(8) .
C2 C7 C12 C11 177.5(5) .
C8 C7 C12 C16 179.9(5) .
C2 C7 C12 C16 -4.4(8) .
C9 C8 C13 C15 93.7(6) .
C7 C8 C13 C15 -82.7(6) .
C9 C8 C13 C14 -31.1(7) .
C7 C8 C13 C14 152.5(5) .
C11 C12 C16 C18 -67.0(8) .
C7 C12 C16 C18 114.9(6) .
C11 C12 C16 C17 57.9(7) .
C7 C12 C16 C17 -120.2(6) .
C5 C6 C19 C24 -92.1(6) .
C1 C6 C19 C24 82.5(6) .
C5 C6 C19 C20 84.6(6) .
C1 C6 C19 C20 -100.7(6) .
C24 C19 C20 C21 0.8(8) .
C6 C19 C20 C21 -175.8(5) .
C24 C19 C20 C25 179.5(5) .
C6 C19 C20 C25 2.8(8) .
C19 C20 C21 C22 1.0(9) .
C25 C20 C21 C22 -177.7(6) .
C20 C21 C22 C23 -2.7(11) .
C21 C22 C23 C24 2.5(11) .
C20 C19 C24 C23 -1.0(8) .
C6 C19 C24 C23 175.8(5) .
C20 C19 C24 C28 -177.2(6) .
C6 C19 C24 C28 -0.5(8) .
C22 C23 C24 C19 -0.6(9) .
C22 C23 C24 C28 175.7(6) .
C21 C20 C25 C26 -34.0(8) .
C19 C20 C25 C26 147.3(5) .
C21 C20 C25 C27 88.7(7) .
C19 C20 C25 C27 -90.0(7) .
C19 C24 C28 C30 -148.7(7) .
C23 C24 C28 C30 35.2(9) .
C19 C24 C28 C29 85.8(8) .
C23 C24 C28 C29 -90.4(8) .
C1 Sn1A C31 C32 -154.4(5) .
Sn1A Sn1A C31 C32 -14.5(8) 5_564
C1 Sn1A C31 Sn1 -73.4(2) .
Sn1A Sn1A C31 Sn1 66.6(3) 5_564
C1 Sn1 C31 C32 -170.4(4) .
Sn1 Sn1 C31 C32 67.9(5) 5_564
C1 Sn1 C31 Sn1A 75.7(2) .
Sn1 Sn1 C31 Sn1A -46.0(2) 5_564
Sn1A C31 C32 C37 -23.4(8) .
Sn1 C31 C32 C37 -51.5(7) .
Sn1A C31 C32 C33 161.9(5) .
Sn1 C31 C32 C33 133.8(5) .
C37 C32 C33 C34 -1.7(8) .
C31 C32 C33 C34 173.2(5) .
C32 C33 C34 C35 0.3(9) .
C33 C34 C35 C36 2.2(8) .
C33 C34 C35 C38 -176.9(5) .
C34 C35 C36 C37 -3.2(9) .
C38 C35 C36 C37 175.9(5) .
C35 C36 C37 C32 1.7(10) .
C33 C32 C37 C36 0.8(9) .
C31 C32 C37 C36 -174.2(6) .
C36 C35 C38 C41 58.0(7) .
C34 C35 C38 C41 -123.0(6) .
C36 C35 C38 C39 179.5(5) .
C34 C35 C38 C39 -1.5(8) .
C36 C35 C38 C40 -61.2(7) .
C34 C35 C38 C40 117.8(6) .
C42 C43 C44 C45 62.8(18) .
C43 C44 C45 C46 177.0(11) .
C44 C45 C46 C47 171.0(12) .
