#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:46:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178977 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/00/4120077.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_4120077
loop_
_publ_author_name
'Brian D. Rekken'
'Thomas M. Brown'
'James C. Fettinger'
'Felicitas Lips'
'Heikki M. Tuononen'
'Rolfe H. Herber'
'Philip P. Power'
_publ_section_title
;
 Dispersion Forces and Counterintuitive Steric Effects in Main Group
 Molecules: Heavier Group 14 (Si-Pb) Dichalcogenolate Carbene Analogues
 with Sub-90° Interligand Bond Angles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10134
_journal_page_last               10148
_journal_paper_doi               10.1021/ja403802a
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C60 H74 S2 Sn, 3(C4 H8 O)'
_chemical_formula_sum            'C72 H98 O3 S2 Sn'
_chemical_formula_weight         1194.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.2111(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.4858(16)
_cell_length_b                   16.6035(11)
_cell_length_c                   16.1184(11)
_cell_measurement_reflns_used    4765
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      24.84
_cell_measurement_theta_min      2.57
_cell_volume                     6449.1(7)
_computing_cell_refinement       'SAINT (7.68A) (Bruker, 2009)'
_computing_data_collection       'Apex2 (2010-7) (Bruker, 2010)'
_computing_data_reduction        'SAINT (7.68A) (Bruker, 2009)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII 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    0.0486
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7388
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  0.9100
_exptl_absorpt_correction_T_min  0.7658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS V2008/4 (Sheldrick, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_description       'Oval Plate'
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.348
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         7388
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0512
_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)+(0.0650P)²+16.8482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                6290
_reflns_number_total             7388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja403802a_si_020.cif
_cod_data_source_block           tw521
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4120077
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_assembly
_atom_site_disorder_group
Sn1 Sn 0.0000 0.34096(2) 0.2500 0.02044(10) Uani 1 2 d S . .
S1 S 0.05703(4) 0.22587(6) 0.21891(6) 0.0225(2) Uani 1 1 d . . .
C1 C 0.12942(14) 0.2465(2) 0.2358(2) 0.0153(7) Uani 1 1 d . . .
C2 C 0.16038(16) 0.1999(2) 0.1870(2) 0.0177(7) Uani 1 1 d . . .
C3 C 0.21804(16) 0.2062(2) 0.2031(2) 0.0210(8) Uani 1 1 d . . .
H3 H 0.2393 0.1750 0.1709 0.025 Uiso 1 1 calc R . .
C4 C 0.24508(17) 0.2575(3) 0.2655(3) 0.0263(8) Uani 1 1 d . . .
H4 H 0.2844 0.2606 0.2763 0.032 Uiso 1 1 calc R . .
C5 C 0.21430(14) 0.3041(2) 0.3116(3) 0.0227(7) Uani 1 1 d . . .
H5 H 0.2328 0.3394 0.3538 0.027 Uiso 1 1 calc R . .
C6 C 0.15622(14) 0.3000(2) 0.2970(2) 0.0173(7) Uani 1 1 d . . .
C7 C 0.13127(16) 0.1463(2) 0.1191(2) 0.0185(7) Uani 1 1 d . . .
C8 C 0.11582(18) 0.0670(2) 0.1374(3) 0.0258(8) Uani 1 1 d . . .
C9 C 0.0841(2) 0.0222(3) 0.0738(3) 0.0338(10) Uani 1 1 d . . .
H9 H 0.0728 -0.0306 0.0862 0.041 Uiso 1 1 calc R . .
C10 C 0.0685(2) 0.0518(3) -0.0063(3) 0.0347(10) Uani 1 1 d . . .
H10 H 0.0463 0.0202 -0.0486 0.042 Uiso 1 1 calc R . .
C11 C 0.08541(18) 0.1284(3) -0.0249(3) 0.0292(9) Uani 1 1 d . . .
H11 H 0.0757 0.1482 -0.0808 0.035 Uiso 1 1 calc R . .
C12 C 0.11638(17) 0.1771(2) 0.0368(2) 0.0225(8) Uani 1 1 d . . .
C13 C 0.1328(2) 0.0302(3) 0.2249(3) 0.0397(12) Uani 1 1 d . . .
H13 H 0.1550 0.0712 0.2620 0.048 Uiso 1 1 calc R . .
C14 C 0.1690(3) -0.0439(3) 0.2216(3) 0.0492(14) Uani 1 1 d . . .
H14A H 0.1799 -0.0659 0.2785 0.074 Uiso 1 1 calc R . .
H14B H 0.2022 -0.0289 0.1992 0.074 Uiso 1 1 calc R . .
H14C H 0.1480 -0.0846 0.1850 0.074 Uiso 1 1 calc R . .
C15 C 0.0820(3) 0.0091(4) 0.2627(4) 0.069(2) Uani 1 1 d . . .
H15A H 0.0608 0.0582 0.2689 0.103 Uiso 1 1 calc R . .
H15B H 0.0938 -0.0157 0.3182 0.103 Uiso 1 1 calc R . .
H15C H 0.0586 -0.0288 0.2256 0.103 Uiso 1 1 calc R . .
C16 C 0.13106(18) 0.2627(3) 0.0152(3) 0.0277(9) Uani 1 1 d . . .
H16 H 0.1558 0.2859 0.0656 0.033 Uiso 1 1 calc R . .
C17 C 0.0780(2) 0.3143(3) -0.0026(4) 0.0422(12) Uani 1 1 d . . .
H17A H 0.0539 0.2944 -0.0536 0.063 Uiso 1 1 calc R . .
H17B H 0.0880 0.3705 -0.0110 0.063 Uiso 1 1 calc R . .
H17C H 0.0585 0.3108 0.0453 0.063 Uiso 1 1 calc R . .
C18 C 0.1620(2) 0.2659(3) -0.0588(3) 0.0411(12) Uani 1 1 d . . .
H18A H 0.1972 0.2367 -0.0442 0.062 Uiso 1 1 calc R . .
H18B H 0.1694 0.3221 -0.0716 0.062 Uiso 1 1 calc R . .
H18C H 0.1393 0.2408 -0.1083 0.062 Uiso 1 1 calc R . .
C19 C 0.12430(15) 0.3536(2) 0.3458(2) 0.0166(7) Uani 1 1 d . . .
C20 C 0.11761(15) 0.4362(2) 0.3235(2) 0.0164(7) Uani 1 1 d . . .
C21 C 0.08596(17) 0.4852(2) 0.3676(3) 0.0228(8) Uani 1 1 d . . .
H21 H 0.0813 0.5405 0.3533 0.027 Uiso 1 1 calc R . .
C22 C 0.06154(18) 0.4544(2) 0.4313(3) 0.0260(8) Uani 1 1 d . . .
H22 H 0.0400 0.4885 0.4602 0.031 Uiso 1 1 calc R . .
C23 C 0.06822(18) 0.3736(2) 0.4535(2) 0.0242(8) Uani 1 1 d . . .
H23 H 0.0509 0.3528 0.4972 0.029 Uiso 1 1 calc R . .
C24 C 0.10024(15) 0.3224(2) 0.4122(2) 0.0200(7) Uani 1 1 d . . .
C25 C 0.14211(17) 0.4728(2) 0.2510(2) 0.0229(8) Uani 1 1 d . . .
H25 H 0.1689 0.4331 0.2344 0.028 Uiso 1 1 calc R . .
C26 C 0.0978(2) 0.4885(4) 0.1751(3) 0.0505(16) Uani 1 1 d . . .
H26A H 0.0680 0.5204 0.1919 0.076 Uiso 1 1 calc R . .
H26B H 0.0828 0.4371 0.1512 0.076 Uiso 1 1 calc R . .
H26C H 0.1139 0.5182 0.1327 0.076 Uiso 1 1 calc R . .
C27 C 0.1737(2) 0.5494(3) 0.2793(3) 0.0464(14) Uani 1 1 d . . .
H27A H 0.1908 0.5704 0.2331 0.070 Uiso 1 1 calc R . .
H27B H 0.2028 0.5377 0.3280 0.070 Uiso 1 1 calc R . .
H27C H 0.1481 0.5896 0.2951 0.070 Uiso 1 1 calc R . .
C28 C 0.11187(18) 0.2368(3) 0.4427(3) 0.0252(8) Uani 1 1 d . . .
H28 H 0.1230 0.2050 0.3957 0.030 Uiso 1 1 calc R . .
C29 C 0.0623(2) 0.1947(3) 0.4697(3) 0.0327(10) Uani 1 1 d . . .
H29A H 0.0538 0.2207 0.5206 0.049 Uiso 1 1 calc R . .
H29B H 0.0713 0.1379 0.4816 0.049 Uiso 1 1 calc R . .
H29C H 0.0300 0.1987 0.4243 0.049 Uiso 1 1 calc R . .
C30 C 0.1611(2) 0.2380(3) 0.5163(4) 0.0456(13) Uani 1 1 d . . .
H30A H 0.1931 0.2632 0.4980 0.068 Uiso 1 1 calc R . .
H30B H 0.1705 0.1827 0.5348 0.068 Uiso 1 1 calc R . .
H30C H 0.1510 0.2689 0.5632 0.068 Uiso 1 1 calc R . .
O41 O 0.2492(3) 0.5660(4) -0.0160(4) 0.0652(17) Uiso 0.70 1 d PD A -1
C41 C 0.2148(4) 0.5526(5) 0.0460(6) 0.055(2) Uiso 0.70 1 d PD A -1
H41A H 0.1759 0.5684 0.0241 0.066 Uiso 0.70 1 calc PR A -1
H41B H 0.2285 0.5833 0.0981 0.066 Uiso 0.70 1 calc PR A -1
C42 C 0.2196(3) 0.4591(4) 0.0625(4) 0.0638(18) Uiso 0.70 1 d PD A -1
H42A H 0.2232 0.4467 0.1234 0.077 Uiso 0.70 1 calc PR A -1
H42B H 0.1871 0.4301 0.0310 0.077 Uiso 0.70 1 calc PR A -1
C43 C 0.2704(4) 0.4384(5) 0.0311(7) 0.0505(18) Uiso 0.70 1 d PD A -1
H43A H 0.2618 0.4015 -0.0178 0.061 Uiso 0.70 1 calc PR A -1
H43B H 0.2970 0.4113 0.0758 0.061 Uiso 0.70 1 calc PR A -1
C44 C 0.2944(4) 0.5146(7) 0.0057(8) 0.075(3) Uiso 0.70 1 d PD A -1
H44A H 0.3214 0.5372 0.0529 0.090 Uiso 0.70 1 calc PR A -1
H44B H 0.3132 0.5057 -0.0430 0.090 Uiso 0.70 1 calc PR A -1
O41B O 0.2300(4) 0.5237(6) 0.1136(7) 0.040(3) Uiso 0.30 1 d PD B -2
C41B C 0.2196(3) 0.4591(4) 0.0625(4) 0.0638(18) Uiso 0.30 1 d PD B -2
H41C H 0.1850 0.4668 0.0211 0.077 Uiso 0.30 1 calc PR B -2
H41D H 0.2160 0.4097 0.0956 0.077 Uiso 0.30 1 calc PR B -2
C42B C 0.2703(9) 0.4533(10) 0.0177(16) 0.0505(18) Uiso 0.30 1 d PD B -2
H42C H 0.2989 0.4169 0.0487 0.061 Uiso 0.30 1 calc PR B -2
H42D H 0.2592 0.4331 -0.0406 0.061 Uiso 0.30 1 calc PR B -2
C43B C 0.2919(5) 0.5378(9) 0.0178(9) 0.025(3) Uiso 0.30 1 d PD B -2
H43C H 0.3304 0.5413 0.0493 0.031 Uiso 0.30 1 calc PR B -2
H43D H 0.2910 0.5574 -0.0404 0.031 Uiso 0.30 1 calc PR B -2
C44B C 0.2532(9) 0.5850(8) 0.0606(15) 0.075(3) Uiso 0.30 1 d PD B -2
H44C H 0.2233 0.6097 0.0189 0.090 Uiso 0.30 1 calc PR B -2
H44D H 0.2732 0.6280 0.0962 0.090 Uiso 0.30 1 calc PR B -2
O51 O 0.0435(3) 0.6718(5) 0.2796(5) 0.061(2) Uiso 0.50 1 d PD C -1
C51 C -0.0160(4) 0.6848(6) 0.2761(8) 0.053(3) Uiso 0.50 1 d PD C -1
H51A H -0.0278 0.6656 0.3284 0.063 Uiso 0.50 1 calc PR C -1
H51B H -0.0380 0.6565 0.2272 0.063 Uiso 0.50 1 calc PR C -1
C52 C -0.0227(6) 0.7751(8) 0.2670(13) 0.078(6) Uiso 0.50 1 d PD C -1
H52A H -0.0584 0.7892 0.2308 0.093 Uiso 0.50 1 calc PR C -1
H52B H -0.0206 0.8013 0.3226 0.093 Uiso 0.50 1 calc PR C -1
C53 C 0.0252(5) 0.7987(7) 0.2266(9) 0.045(3) Uiso 0.50 1 d PD C -1
H53A H 0.0119 0.8249 0.1715 0.054 Uiso 0.50 1 calc PR C -1
H53B H 0.0497 0.8368 0.2630 0.054 Uiso 0.50 1 calc PR C -1
C54 C 0.0553(5) 0.7232(7) 0.2151(8) 0.055(3) Uiso 0.50 1 d PD C -1
H54A H 0.0418 0.6996 0.1588 0.066 Uiso 0.50 1 calc PR C -1
H54B H 0.0957 0.7332 0.2214 0.066 Uiso 0.50 1 calc PR C -1
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'
S S 0.1246 0.1234 '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
S1 Sn1 S1 78.64(5) 2
C1 S1 Sn1 113.81(12) .
C6 C1 C2 120.5(3) .
C6 C1 S1 124.0(3) .
C2 C1 S1 115.3(3) .
C3 C2 C1 118.7(3) .
C3 C2 C7 121.2(3) .
C1 C2 C7 120.1(3) .
C4 C3 C2 121.1(3) .
C4 C3 H3 119.4 .
C2 C3 H3 119.4 .
C5 C4 C3 119.7(4) .
C5 C4 H4 120.2 .
C3 C4 H4 120.2 .
C4 C5 C6 121.0(4) .
C4 C5 H5 119.5 .
C6 C5 H5 119.5 .
C5 C6 C1 118.9(3) .
C5 C6 C19 119.5(3) .
C1 C6 C19 121.6(3) .
C12 C7 C8 120.0(4) .
C12 C7 C2 119.1(3) .
C8 C7 C2 120.8(3) .
C9 C8 C7 118.7(4) .
C9 C8 C13 119.6(4) .
C7 C8 C13 121.7(4) .
C10 C9 C8 122.0(4) .
C10 C9 H9 119.0 .
C8 C9 H9 119.0 .
C9 C10 C11 119.2(4) .
C9 C10 H10 120.4 .
C11 C10 H10 120.4 .
C10 C11 C12 121.5(4) .
C10 C11 H11 119.2 .
C12 C11 H11 119.2 .
C11 C12 C7 118.5(4) .
C11 C12 C16 119.9(4) .
C7 C12 C16 121.5(4) .
C15 C13 C14 110.4(4) .
C15 C13 C8 110.8(5) .
C14 C13 C8 110.9(4) .
C15 C13 H13 108.2 .
C14 C13 H13 108.2 .
C8 C13 H13 108.2 .
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 112.4(4) .
C12 C16 C17 109.7(4) .
C18 C16 C17 110.8(4) .
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 .
C24 C19 C20 120.2(3) .
C24 C19 C6 120.5(3) .
C20 C19 C6 119.3(3) .
C21 C20 C19 118.8(3) .
C21 C20 C25 118.9(3) .
C19 C20 C25 122.2(3) .
C22 C21 C20 121.1(4) .
C22 C21 H21 119.5 .
C20 C21 H21 119.5 .
C21 C22 C23 120.3(4) .
C21 C22 H22 119.9 .
C23 C22 H22 119.9 .
C22 C23 C24 120.8(4) .
C22 C23 H23 119.6 .
C24 C23 H23 119.6 .
C23 C24 C19 118.8(3) .
C23 C24 C28 120.2(4) .
C19 C24 C28 120.8(3) .
C26 C25 C27 110.7(4) .
C26 C25 C20 111.5(3) .
C27 C25 C20 110.6(3) .
C26 C25 H25 108.0 .
C27 C25 H25 108.0 .
C20 C25 H25 108.0 .
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 114.1(4) .
C24 C28 C30 108.4(4) .
C29 C28 C30 109.9(4) .
C24 C28 H28 108.1 .
C29 C28 H28 108.1 .
C30 C28 H28 108.1 .
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 .
C44 O41 C41 105.6(7) .
O41 C41 C42 103.6(6) .
O41 C41 H41A 111.0 .
C42 C41 H41A 111.0 .
O41 C41 H41B 111.0 .
C42 C41 H41B 111.0 .
H41A C41 H41B 109.0 .
C43 C42 C41 102.4(6) .
C43 C42 H42A 111.3 .
C41 C42 H42A 111.3 .
C43 C42 H42B 111.3 .
C41 C42 H42B 111.3 .
H42A C42 H42B 109.2 .
C42 C43 C44 107.3(7) .
C42 C43 H43A 110.3 .
C44 C43 H43A 110.3 .
C42 C43 H43B 110.3 .
C44 C43 H43B 110.3 .
H43A C43 H43B 108.5 .
O41 C44 C43 104.9(7) .
O41 C44 H44A 110.8 .
C43 C44 H44A 110.8 .
O41 C44 H44B 110.8 .
C43 C44 H44B 110.8 .
H44A C44 H44B 108.8 .
C43B C42B H42C 110.8 .
C43B C42B H42D 110.8 .
H42C C42B H42D 108.9 .
C44B C43B C42B 103.9(9) .
C44B C43B H43C 111.0 .
C42B C43B H43C 111.0 .
C44B C43B H43D 111.0 .
C42B C43B H43D 111.0 .
H43C C43B H43D 109.0 .
C43B C44B O41B 104.0(10) .
C43B C44B H44C 110.9 .
O41B C44B H44C 110.9 .
C43B C44B H44D 110.9 .
O41B C44B H44D 110.9 .
H44C C44B H44D 109.0 .
C54 O51 C51 102.4(8) .
O51 C51 C52 103.8(8) .
O51 C51 H51A 111.0 .
C52 C51 H51A 111.0 .
O51 C51 H51B 111.0 .
C52 C51 H51B 111.0 .
H51A C51 H51B 109.0 .
C53 C52 C51 102.9(8) .
C53 C52 H52A 111.2 .
C51 C52 H52A 111.2 .
C53 C52 H52B 111.2 .
C51 C52 H52B 111.2 .
H52A C52 H52B 109.1 .
C54 C53 C52 106.2(8) .
C54 C53 H53A 110.5 .
C52 C53 H53A 110.5 .
C54 C53 H53B 110.5 .
C52 C53 H53B 110.5 .
H53A C53 H53B 108.7 .
O51 C54 C53 104.3(8) .
O51 C54 H54A 110.9 .
C53 C54 H54A 110.9 .
O51 C54 H54B 110.9 .
C53 C54 H54B 110.9 .
H54A C54 H54B 108.9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 S1 2.4699(10) .
Sn1 S1 2.4699(10) 2
S1 C1 1.778(4) .
C1 C6 1.401(5) .
C1 C2 1.416(5) .
C2 C3 1.393(5) .
C2 C7 1.490(5) .
C3 C4 1.393(6) .
C3 H3 0.9500 .
C4 C5 1.385(6) .
C4 H4 0.9500 .
C5 C6 1.401(5) .
C5 H5 0.9500 .
C6 C19 1.496(5) .
C7 C12 1.407(5) .
C7 C8 1.417(5) .
C8 C9 1.387(6) .
C8 C13 1.525(6) .
C9 C10 1.372(7) .
C9 H9 0.9500 .
C10 C11 1.387(7) .
C10 H10 0.9500 .
C11 C12 1.397(6) .
C11 H11 0.9500 .
C12 C16 1.522(6) .
C13 C15 1.521(8) .
C13 C14 1.523(7) .
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 1.524(6) .
C16 C17 1.539(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 C24 1.409(5) .
C19 C20 1.419(5) .
C20 C21 1.401(5) .
C20 C25 1.530(5) .
C21 C22 1.375(6) .
C21 H21 0.9500 .
C22 C23 1.391(6) .
C22 H22 0.9500 .
C23 C24 1.402(6) .
C23 H23 0.9500 .
C24 C28 1.514(5) .
C25 C26 1.507(6) .
C25 C27 1.518(6) .
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 1.530(6) .
C28 C30 1.533(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 .
O41 C44 1.390(11) .
O41 C41 1.433(10) .
C41 C42 1.576(9) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.464(10) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.484(12) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
O41B C44B 1.503(15) .
C42B C43B 1.499(15) .
C42B H42C 0.9900 .
C42B H42D 0.9900 .
C43B C44B 1.488(15) .
C43B H43C 0.9900 .
C43B H43D 0.9900 .
C44B H44C 0.9900 .
C44B H44D 0.9900 .
O51 C54 1.414(11) .
O51 C51 1.463(11) .
C51 C52 1.512(14) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.491(12) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.482(13) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
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
S1 Sn1 S1 C1 -150.65(14) 2
Sn1 S1 C1 C6 31.3(4) .
Sn1 S1 C1 C2 -153.6(2) .
C6 C1 C2 C3 2.1(5) .
S1 C1 C2 C3 -173.1(3) .
C6 C1 C2 C7 -176.9(3) .
S1 C1 C2 C7 7.9(4) .
C1 C2 C3 C4 -0.3(6) .
C7 C2 C3 C4 178.7(4) .
C2 C3 C4 C5 -1.0(6) .
C3 C4 C5 C6 0.5(6) .
C4 C5 C6 C1 1.3(6) .
C4 C5 C6 C19 -177.6(4) .
C2 C1 C6 C5 -2.6(5) .
S1 C1 C6 C5 172.2(3) .
C2 C1 C6 C19 176.2(3) .
S1 C1 C6 C19 -8.9(5) .
C3 C2 C7 C12 -88.5(5) .
C1 C2 C7 C12 90.5(4) .
C3 C2 C7 C8 95.1(5) .
C1 C2 C7 C8 -86.0(5) .
C12 C7 C8 C9 -2.6(6) .
C2 C7 C8 C9 173.8(4) .
C12 C7 C8 C13 177.8(4) .
C2 C7 C8 C13 -5.8(6) .
C7 C8 C9 C10 1.6(7) .
C13 C8 C9 C10 -178.9(4) .
C8 C9 C10 C11 0.8(7) .
C9 C10 C11 C12 -2.2(7) .
C10 C11 C12 C7 1.1(6) .
C10 C11 C12 C16 -176.2(4) .
C8 C7 C12 C11 1.3(6) .
C2 C7 C12 C11 -175.2(4) .
C8 C7 C12 C16 178.6(4) .
C2 C7 C12 C16 2.1(6) .
C9 C8 C13 C15 -61.0(6) .
C7 C8 C13 C15 118.5(5) .
C9 C8 C13 C14 62.0(6) .
C7 C8 C13 C14 -118.5(5) .
C11 C12 C16 C18 -56.2(5) .
C7 C12 C16 C18 126.5(4) .
C11 C12 C16 C17 67.5(5) .
C7 C12 C16 C17 -109.7(5) .
C5 C6 C19 C24 -104.6(4) .
C1 C6 C19 C24 76.6(5) .
C5 C6 C19 C20 76.5(5) .
C1 C6 C19 C20 -102.3(4) .
C24 C19 C20 C21 -1.2(5) .
C6 C19 C20 C21 177.7(3) .
C24 C19 C20 C25 -179.0(3) .
C6 C19 C20 C25 -0.1(5) .
C19 C20 C21 C22 -0.1(6) .
C25 C20 C21 C22 177.8(4) .
C20 C21 C22 C23 0.4(6) .
C21 C22 C23 C24 0.6(6) .
C22 C23 C24 C19 -1.9(6) .
C22 C23 C24 C28 173.9(4) .
C20 C19 C24 C23 2.2(5) .
C6 C19 C24 C23 -176.7(3) .
C20 C19 C24 C28 -173.6(3) .
C6 C19 C24 C28 7.5(5) .
C21 C20 C25 C26 -72.2(5) .
C19 C20 C25 C26 105.6(5) .
C21 C20 C25 C27 51.4(5) .
C19 C20 C25 C27 -130.7(4) .
C23 C24 C28 C29 40.2(5) .
C19 C24 C28 C29 -144.1(4) .
C23 C24 C28 C30 -82.6(5) .
C19 C24 C28 C30 93.1(5) .
C44 O41 C41 C42 -37.5(9) .
O41 C41 C42 C43 19.4(9) .
C41 C42 C43 C44 4.2(11) .
C41 O41 C44 C43 40.8(11) .
C42 C43 C44 O41 -27.4(12) .
C42B C43B C44B O41B 24(2) .
C54 O51 C51 C52 -43.5(12) .
O51 C51 C52 C53 25.8(13) .
C51 C52 C53 C54 0.1(12) .
C51 O51 C54 C53 43.5(12) .
C52 C53 C54 O51 -27.1(12) .
