#------------------------------------------------------------------------------
#$Date: 2019-11-26 00:44:07 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242194 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/21/4132151.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_4132151
loop_
_publ_author_name
'Lai, Ting Yi'
'Fettinger, James C.'
'Power, Philip P.'
_publ_section_title
;
 Facile C-H Bond Metathesis Mediated by a Stannylene.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5674
_journal_page_last               5677
_journal_paper_doi               10.1021/jacs.8b01878
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C74 H88 Sn2, 2(C7 H8)'
_chemical_formula_sum            'C88 H104 Sn2'
_chemical_formula_weight         1399.09
_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-2017/1
_cell_angle_alpha                110.6153(8)
_cell_angle_beta                 101.7165(8)
_cell_angle_gamma                96.6480(8)
_cell_formula_units_Z            1
_cell_length_a                   11.7763(7)
_cell_length_b                   12.8319(7)
_cell_length_c                   13.7749(8)
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.61
_cell_measurement_theta_min      2.54
_cell_volume                     1867.42(19)
_computing_cell_refinement       'SAINT (8.37a) (Bruker, 2016)'
_computing_data_collection       'Apex2 (2014.9-1) (Bruker, 2014)'
_computing_data_reduction        'SAINT (8.37a) (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0135
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22365
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.641
_diffrn_reflns_theta_min         1.637
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.8374
_exptl_absorpt_correction_T_min  0.7427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       Block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.451
_exptl_crystal_size_mid          0.309
_exptl_crystal_size_min          0.246
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         11466
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0235
_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)+(0.0309P)²+0.5971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0608
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10639
_reflns_number_total             11466
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b01878_si_002.cif
_cod_data_source_block           CL033FMI
_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               4132151
_shelx_shelxl_version_number     2017/1
_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   0.740
_shelx_estimated_absorpt_t_max   0.844
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 0.51594(2) 0.42285(2) 0.04904(2) 0.01571(3) Uani 0.9 1 d D . P A 1
Sn1A Sn 0.57087(14) 0.44554(10) 0.06765(9) 0.0274(2) Uani 0.1 1 d D . P A 2
C1 C 0.50006(10) 0.48746(9) 0.21495(9) 0.01574(19) Uani 1 1 d . . . . .
C2 C 0.56978(10) 0.58528(10) 0.30330(9) 0.01693(19) Uani 1 1 d . . . . .
C3 C 0.53682(10) 0.61994(10) 0.40022(9) 0.0197(2) Uani 1 1 d . . . . .
H3 H 0.582205 0.686615 0.458880 0.024 Uiso 1 1 calc R U . . .
C4 C 0.43876(11) 0.55849(11) 0.41219(9) 0.0209(2) Uani 1 1 d . . . . .
H4 H 0.415767 0.584781 0.477485 0.025 Uiso 1 1 calc R U . . .
C5 C 0.37456(10) 0.45822(10) 0.32782(9) 0.0192(2) Uani 1 1 d . . . . .
H5 H 0.310040 0.414125 0.336938 0.023 Uiso 1 1 calc R U . . .
C6 C 0.40470(9) 0.42223(9) 0.22979(9) 0.01572(19) Uani 1 1 d . . . . .
C7 C 0.68509(10) 0.64703(10) 0.29941(9) 0.0197(2) Uani 1 1 d . . . . .
C8 C 0.78922(11) 0.60550(11) 0.32302(9) 0.0223(2) Uani 1 1 d . . . . .
C9 C 0.89590(12) 0.66028(13) 0.31645(11) 0.0296(3) Uani 1 1 d . . . . .
H9 H 0.965997 0.632217 0.330725 0.035 Uiso 1 1 calc R U . . .
C10 C 0.90060(13) 0.75475(14) 0.28944(11) 0.0341(3) Uani 1 1 d . . . . .
H10 H 0.973117 0.789686 0.283506 0.041 Uiso 1 1 calc R U . . .
C11 C 0.80001(13) 0.79815(13) 0.27113(11) 0.0319(3) Uani 1 1 d . . . . .
H11 H 0.804671 0.864148 0.254573 0.038 Uiso 1 1 calc R U . . .
C12 C 0.69090(12) 0.74640(11) 0.27656(10) 0.0249(2) Uani 1 1 d . . . . .
C13 C 0.78889(11) 0.50851(11) 0.36273(10) 0.0246(2) Uani 1 1 d . . . . .
H13 H 0.708475 0.457853 0.330333 0.030 Uiso 1 1 calc R U . . .
C14 C 0.88039(14) 0.43490(15) 0.33338(13) 0.0374(3) Uani 1 1 d . . . . .
H14A H 0.872691 0.409084 0.255959 0.056 Uiso 1 1 calc R U . . .
H14B H 0.866504 0.368788 0.352621 0.056 Uiso 1 1 calc R U . . .
H14C H 0.960338 0.479872 0.372850 0.056 Uiso 1 1 calc R U . . .
C15 C 0.80974(13) 0.55647(13) 0.48561(11) 0.0303(3) Uani 1 1 d . . . . .
H15A H 0.887540 0.607725 0.519394 0.045 Uiso 1 1 calc R U . . .
H15B H 0.806961 0.493730 0.510544 0.045 Uiso 1 1 calc R U . . .
H15C H 0.747987 0.598511 0.505163 0.045 Uiso 1 1 calc R U . . .
C16 C 0.58296(13) 0.79920(12) 0.26200(12) 0.0310(3) Uani 1 1 d . . . . .
H16 H 0.511262 0.736329 0.231666 0.037 Uiso 1 1 calc R U . . .
C17 C 0.58006(17) 0.86100(13) 0.18469(14) 0.0426(4) Uani 1 1 d . . . . .
H17A H 0.639649 0.932034 0.218930 0.064 Uiso 1 1 calc R U . . .
H17B H 0.501337 0.878109 0.166921 0.064 Uiso 1 1 calc R U . . .
H17C H 0.597350 0.812367 0.118792 0.064 Uiso 1 1 calc R U . . .
C18 C 0.57274(15) 0.88253(14) 0.37040(14) 0.0387(3) Uani 1 1 d . . . . .
H18A H 0.563315 0.841445 0.417194 0.058 Uiso 1 1 calc R U . . .
H18B H 0.503796 0.916882 0.358462 0.058 Uiso 1 1 calc R U . . .
H18C H 0.644614 0.942341 0.404620 0.058 Uiso 1 1 calc R U . . .
C19 C 0.33779(10) 0.30895(10) 0.14416(9) 0.0174(2) Uani 1 1 d . . . . .
C20 C 0.22339(10) 0.29877(10) 0.08071(9) 0.0202(2) Uani 1 1 d . . . . .
C21 C 0.16092(11) 0.19120(11) 0.00554(10) 0.0257(2) Uani 1 1 d . . . . .
H21 H 0.084219 0.183773 -0.037817 0.031 Uiso 1 1 calc R U . . .
C22 C 0.20971(12) 0.09558(11) -0.00628(11) 0.0280(3) Uani 1 1 d . . . . .
H22 H 0.166268 0.023186 -0.057257 0.034 Uiso 1 1 calc R U . . .
C23 C 0.32183(12) 0.10546(11) 0.05621(11) 0.0251(2) Uani 1 1 d . . . . .
H23 H 0.354598 0.039493 0.047370 0.030 Uiso 1 1 calc R U . . .
C24 C 0.38758(10) 0.21126(10) 0.13221(10) 0.0197(2) Uani 1 1 d . . . . .
C25 C 0.16789(11) 0.40207(11) 0.09173(10) 0.0232(2) Uani 1 1 d . . . . .
H25 H 0.231890 0.471164 0.134970 0.028 Uiso 1 1 calc R U . . .
C26 C 0.07153(13) 0.40634(14) 0.15248(12) 0.0322(3) Uani 1 1 d . . . . .
H26A H 0.006123 0.340776 0.110960 0.048 Uiso 1 1 calc R U . . .
H26B H 0.042003 0.476723 0.162447 0.048 Uiso 1 1 calc R U . . .
H26C H 0.104993 0.404228 0.222814 0.048 Uiso 1 1 calc R U . . .
C27 C 0.11860(12) 0.40797(13) -0.01788(11) 0.0281(3) Uani 1 1 d . . . . .
H27A H 0.178182 0.396134 -0.058932 0.042 Uiso 1 1 calc R U . . .
H27B H 0.099236 0.482814 -0.007097 0.042 Uiso 1 1 calc R U . . .
H27C H 0.046938 0.348738 -0.057579 0.042 Uiso 1 1 calc R U . . .
C28 C 0.50693(11) 0.21700(11) 0.20406(11) 0.0234(2) Uani 1 1 d . . . . .
H28 H 0.552646 0.297053 0.233192 0.028 Uiso 1 1 calc R U . . .
C29 C 0.48918(13) 0.18778(14) 0.29985(12) 0.0330(3) Uani 1 1 d . . . . .
H29A H 0.446349 0.240919 0.340668 0.049 Uiso 1 1 calc R U . . .
H29B H 0.566556 0.193852 0.346562 0.049 Uiso 1 1 calc R U . . .
H29C H 0.443343 0.109950 0.273338 0.049 Uiso 1 1 calc R U . . .
C30 C 0.58036(13) 0.13935(12) 0.14299(13) 0.0316(3) Uani 1 1 d . . . . .
H30A H 0.543826 0.059692 0.123577 0.047 Uiso 1 1 calc R U . . .
H30B H 0.661027 0.156112 0.188787 0.047 Uiso 1 1 calc R U . . .
H30C H 0.583136 0.152637 0.077598 0.047 Uiso 1 1 calc R U . . .
C31 C 0.69092(13) 0.37784(13) 0.07108(11) 0.0208(2) Uani 0.9 1 d D . P A 1
H31A H 0.751341 0.449425 0.103770 0.025 Uiso 0.9 1 calc R U P A 1
H31B H 0.697743 0.341415 0.123960 0.025 Uiso 0.9 1 calc R U P A 1
C32 C 0.72261(13) 0.30104(13) -0.02581(12) 0.0212(3) Uani 0.9 1 d D . P A 1
C33 C 0.77078(13) 0.20597(13) -0.02508(13) 0.0255(3) Uani 0.9 1 d D . P A 1
H33 H 0.780453 0.188113 0.037050 0.031 Uiso 0.9 1 calc R U P A 1
C34 C 0.80452(16) 0.13763(15) -0.11323(16) 0.0338(4) Uani 0.9 1 d D . P A 1
H34 H 0.837049 0.074005 -0.110561 0.041 Uiso 0.9 1 calc R U P A 1
C35 C 0.79110(16) 0.16151(15) -0.20537(15) 0.0353(4) Uani 0.9 1 d D . P A 1
H35 H 0.814056 0.114643 -0.265706 0.042 Uiso 0.9 1 calc R U P A 1
C36 C 0.74322(16) 0.25572(15) -0.20777(14) 0.0312(3) Uani 0.9 1 d D . P A 1
H36 H 0.734115 0.273583 -0.269879 0.037 Uiso 0.9 1 calc R U P A 1
C37 C 0.70902(14) 0.32306(13) -0.11954(12) 0.0235(3) Uani 0.9 1 d D . P A 1
H37 H 0.675413 0.385934 -0.122907 0.028 Uiso 0.9 1 calc R U P A 1
C31A C 0.7153(11) 0.3582(11) 0.0536(8) 0.0208(2) Uani 0.1 1 d D . P A 2
H31C H 0.786980 0.419649 0.089384 0.025 Uiso 0.1 1 calc R U P A 2
H31D H 0.713195 0.316759 0.101974 0.025 Uiso 0.1 1 calc R U P A 2
C32A C 0.7453(14) 0.2780(10) -0.0402(8) 0.0212(3) Uani 0.1 1 d D . P A 2
C33A C 0.8019(13) 0.1882(10) -0.0372(9) 0.0255(3) Uani 0.1 1 d D . P A 2
H33A H 0.827130 0.181249 0.029874 0.031 Uiso 0.1 1 calc R U P A 2
C34A C 0.8224(18) 0.1105(12) -0.1258(11) 0.0338(4) Uani 0.1 1 d D . P A 2
H34A H 0.846802 0.043808 -0.121837 0.041 Uiso 0.1 1 calc R U P A 2
C35A C 0.8084(16) 0.1268(12) -0.2226(10) 0.0353(4) Uani 0.1 1 d D . P A 2
H35A H 0.827465 0.075691 -0.283249 0.042 Uiso 0.1 1 calc R U P A 2
C36A C 0.7642(16) 0.2240(13) -0.2240(9) 0.0312(3) Uani 0.1 1 d D . P A 2
H36A H 0.755736 0.240518 -0.286784 0.037 Uiso 0.1 1 calc R U P A 2
C37A C 0.7334(13) 0.2945(10) -0.1386(8) 0.0235(3) Uani 0.1 1 d D . P A 2
H37A H 0.702519 0.357833 -0.144487 0.028 Uiso 0.1 1 calc R U P A 2
C40 C 1.11631(17) 0.87676(18) 0.56027(15) 0.0518(5) Uani 1 1 d . . . . .
H40A H 1.114835 0.800460 0.509142 0.078 Uiso 1 1 calc R U . . .
H40B H 1.194439 0.907429 0.611881 0.078 Uiso 1 1 calc R U . . .
H40C H 1.100388 0.926601 0.521334 0.078 Uiso 1 1 calc R U . . .
C41 C 1.02279(13) 0.87026(12) 0.61947(12) 0.0322(3) Uani 1 1 d . . . . .
C42 C 0.90595(14) 0.87480(13) 0.57711(12) 0.0353(3) Uani 1 1 d . . . . .
H42 H 0.885117 0.883681 0.510551 0.042 Uiso 1 1 calc R U . . .
C43 C 0.81972(14) 0.86646(14) 0.63130(13) 0.0372(3) Uani 1 1 d . . . . .
H43 H 0.740891 0.870683 0.601999 0.045 Uiso 1 1 calc R U . . .
C44 C 0.84838(14) 0.85204(14) 0.72774(13) 0.0367(3) Uani 1 1 d . . . . .
H44 H 0.789244 0.844866 0.764047 0.044 Uiso 1 1 calc R U . . .
C45 C 0.96411(15) 0.84817(13) 0.77075(12) 0.0365(3) Uani 1 1 d . . . . .
H45 H 0.984658 0.839152 0.837268 0.044 Uiso 1 1 calc R U . . .
C46 C 1.04996(13) 0.85739(13) 0.71718(13) 0.0350(3) Uani 1 1 d . . . . .
H46 H 1.129014 0.854886 0.747780 0.042 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 0.0033 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 101.36(5) .
C31 Sn1 Sn1 116.49(4) 2_665
C1 Sn1 Sn1 112.87(3) 2_665
C31A Sn1A C1 121.3(3) .
C31A Sn1A Sn1A 134.6(3) 2_665
C1 Sn1A Sn1A 104.00(7) 2_665
C6 C1 C2 118.91(10) .
C6 C1 Sn1 113.05(7) .
C2 C1 Sn1 128.00(8) .
C6 C1 Sn1A 127.46(9) .
C2 C1 Sn1A 113.32(8) .
C3 C2 C1 119.26(10) .
C3 C2 C7 118.70(10) .
C1 C2 C7 121.79(10) .
C4 C3 C2 121.25(10) .
C4 C3 H3 119.4 .
C2 C3 H3 119.4 .
C3 C4 C5 119.62(11) .
C3 C4 H4 120.2 .
C5 C4 H4 120.2 .
C4 C5 C6 120.30(10) .
C4 C5 H5 119.9 .
C6 C5 H5 119.9 .
C5 C6 C1 120.41(10) .
C5 C6 C19 117.93(10) .
C1 C6 C19 121.54(10) .
C12 C7 C8 120.15(11) .
C12 C7 C2 121.37(11) .
C8 C7 C2 118.45(11) .
C9 C8 C7 118.79(12) .
C9 C8 C13 119.77(12) .
C7 C8 C13 121.30(10) .
C10 C9 C8 120.99(13) .
C10 C9 H9 119.5 .
C8 C9 H9 119.5 .
C11 C10 C9 120.10(12) .
C11 C10 H10 119.9 .
C9 C10 H10 119.9 .
C10 C11 C12 121.15(13) .
C10 C11 H11 119.4 .
C12 C11 H11 119.4 .
C11 C12 C7 118.68(13) .
C11 C12 C16 120.21(12) .
C7 C12 C16 121.08(11) .
C8 C13 C14 114.98(12) .
C8 C13 C15 109.72(11) .
C14 C13 C15 108.52(11) .
C8 C13 H13 107.8 .
C14 C13 H13 107.8 .
C15 C13 H13 107.8 .
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 C17 114.01(13) .
C12 C16 C18 111.19(12) .
C17 C16 C18 108.66(13) .
C12 C16 H16 107.6 .
C17 C16 H16 107.6 .
C18 C16 H16 107.6 .
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 120.08(10) .
C20 C19 C6 120.43(10) .
C24 C19 C6 119.37(10) .
C21 C20 C19 119.10(11) .
C21 C20 C25 119.69(11) .
C19 C20 C25 121.21(10) .
C22 C21 C20 120.83(12) .
C22 C21 H21 119.6 .
C20 C21 H21 119.6 .
C23 C22 C21 120.10(12) .
C23 C22 H22 120.0 .
C21 C22 H22 120.0 .
C22 C23 C24 121.05(12) .
C22 C23 H23 119.5 .
C24 C23 H23 119.5 .
C23 C24 C19 118.84(11) .
C23 C24 C28 119.22(11) .
C19 C24 C28 121.84(10) .
C20 C25 C27 111.74(11) .
C20 C25 C26 111.95(11) .
C27 C25 C26 110.60(11) .
C20 C25 H25 107.4 .
C27 C25 H25 107.4 .
C26 C25 H25 107.4 .
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 112.65(11) .
C24 C28 C29 110.20(10) .
C30 C28 C29 110.31(11) .
C24 C28 H28 107.8 .
C30 C28 H28 107.8 .
C29 C28 H28 107.8 .
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 Sn1 118.31(9) .
C32 C31 H31A 107.7 .
Sn1 C31 H31A 107.7 .
C32 C31 H31B 107.7 .
Sn1 C31 H31B 107.7 .
H31A C31 H31B 107.1 .
C37 C32 C33 117.11(13) .
C37 C32 C31 121.41(13) .
C33 C32 C31 121.45(13) .
C34 C33 C32 121.41(15) .
C34 C33 H33 119.3 .
C32 C33 H33 119.3 .
C33 C34 C35 120.57(16) .
C33 C34 H34 119.7 .
C35 C34 H34 119.7 .
C34 C35 C36 118.92(15) .
C34 C35 H35 120.5 .
C36 C35 H35 120.5 .
C37 C36 C35 120.08(15) .
C37 C36 H36 120.0 .
C35 C36 H36 120.0 .
C36 C37 C32 121.90(14) .
C36 C37 H37 119.0 .
C32 C37 H37 119.0 .
C32A C31A Sn1A 132.2(8) .
C32A C31A H31C 104.2 .
Sn1A C31A H31C 104.2 .
C32A C31A H31D 104.2 .
Sn1A C31A H31D 104.2 .
H31C C31A H31D 105.5 .
C33A C32A C37A 113.5(6) .
C33A C32A C31A 123.8(7) .
C37A C32A C31A 122.2(7) .
C34A C33A C32A 123.2(7) .
C34A C33A H33A 118.4 .
C32A C33A H33A 118.4 .
C33A C34A C35A 121.6(7) .
C33A C34A H34A 119.2 .
C35A C34A H34A 119.2 .
C34A C35A C36A 115.6(7) .
C34A C35A H35A 122.2 .
C36A C35A H35A 122.2 .
C37A C36A C35A 122.1(7) .
C37A C36A H36A 119.0 .
C35A C36A H36A 119.0 .
C36A C37A C32A 123.0(7) .
C36A C37A H37A 118.5 .
C32A C37A H37A 118.5 .
C41 C40 H40A 109.5 .
C41 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
C41 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C46 C41 C42 117.95(14) .
C46 C41 C40 120.84(16) .
C42 C41 C40 121.20(16) .
C43 C42 C41 120.79(15) .
C43 C42 H42 119.6 .
C41 C42 H42 119.6 .
C44 C43 C42 120.29(15) .
C44 C43 H43 119.9 .
C42 C43 H43 119.9 .
C43 C44 C45 119.36(14) .
C43 C44 H44 120.3 .
C45 C44 H44 120.3 .
C46 C45 C44 120.27(15) .
C46 C45 H45 119.9 .
C44 C45 H45 119.9 .
C45 C46 C41 121.34(15) .
C45 C46 H46 119.3 .
C41 C46 H46 119.3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C31 2.1948(14) .
Sn1 C1 2.1956(11) .
Sn1 Sn1 2.7814(2) 2_665
Sn1A C31A 2.147(8) .
Sn1A C1 2.2637(15) .
Sn1A Sn1A 3.053(3) 2_665
C1 C6 1.4140(15) .
C1 C2 1.4180(15) .
C2 C3 1.4010(15) .
C2 C7 1.5116(16) .
C3 C4 1.3931(16) .
C3 H3 0.9500 .
C4 C5 1.3938(16) .
C4 H4 0.9500 .
C5 C6 1.3986(15) .
C5 H5 0.9500 .
C6 C19 1.5084(15) .
C7 C12 1.4145(17) .
C7 C8 1.4159(18) .
C8 C9 1.4026(17) .
C8 C13 1.5256(19) .
C9 C10 1.386(2) .
C9 H9 0.9500 .
C10 C11 1.381(2) .
C10 H10 0.9500 .
C11 C12 1.4049(18) .
C11 H11 0.9500 .
C12 C16 1.519(2) .
C13 C14 1.5363(19) .
C13 C15 1.5384(19) .
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 C17 1.533(2) .
C16 C18 1.538(2) .
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 1.4130(16) .
C19 C24 1.4164(16) .
C20 C21 1.4027(17) .
C20 C25 1.5187(17) .
C21 C22 1.387(2) .
C21 H21 0.9500 .
C22 C23 1.3867(19) .
C22 H22 0.9500 .
C23 C24 1.4019(17) .
C23 H23 0.9500 .
C24 C28 1.5232(17) .
C25 C27 1.5353(18) .
C25 C26 1.5358(19) .
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 C30 1.5338(18) .
C28 C29 1.539(2) .
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 1.5010(19) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C37 1.399(2) .
C32 C33 1.406(2) .
C33 C34 1.389(2) .
C33 H33 0.9500 .
C34 C35 1.390(3) .
C34 H34 0.9500 .
C35 C36 1.400(2) .
C35 H35 0.9500 .
C36 C37 1.388(2) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C31A C32A 1.479(7) .
C31A H31C 0.9900 .
C31A H31D 0.9900 .
C32A C33A 1.404(8) .
C32A C37A 1.426(8) .
C33A C34A 1.364(8) .
C33A H33A 0.9500 .
C34A C35A 1.400(8) .
C34A H34A 0.9500 .
C35A C36A 1.412(8) .
C35A H35A 0.9500 .
C36A C37A 1.353(8) .
C36A H36A 0.9500 .
C37A H37A 0.9500 .
C40 C41 1.509(2) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C46 1.391(2) .
C41 C42 1.398(2) .
C42 C43 1.392(2) .
C42 H42 0.9500 .
C43 C44 1.385(2) .
C43 H43 0.9500 .
C44 C45 1.385(2) .
C44 H44 0.9500 .
C45 C46 1.385(2) .
C45 H45 0.9500 .
C46 H46 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
C6 C1 C2 C3 -5.12(16)
Sn1 C1 C2 C3 172.51(8)
Sn1A C1 C2 C3 -179.14(9)
C6 C1 C2 C7 169.06(10)
Sn1 C1 C2 C7 -13.31(16)
Sn1A C1 C2 C7 -4.96(14)
C1 C2 C3 C4 1.68(17)
C7 C2 C3 C4 -172.68(11)
C2 C3 C4 C5 2.48(18)
C3 C4 C5 C6 -3.11(18)
C4 C5 C6 C1 -0.41(17)
C4 C5 C6 C19 175.71(11)
C2 C1 C6 C5 4.53(16)
Sn1 C1 C6 C5 -173.45(8)
Sn1A C1 C6 C5 177.61(9)
C2 C1 C6 C19 -171.45(10)
Sn1 C1 C6 C19 10.57(13)
Sn1A C1 C6 C19 1.63(16)
C3 C2 C7 C12 -87.06(14)
C1 C2 C7 C12 98.73(14)
C3 C2 C7 C8 90.72(14)
C1 C2 C7 C8 -83.49(14)
C12 C7 C8 C9 -4.07(17)
C2 C7 C8 C9 178.12(11)
C12 C7 C8 C13 171.59(11)
C2 C7 C8 C13 -6.22(16)
C7 C8 C9 C10 1.25(19)
C13 C8 C9 C10 -174.48(12)
C8 C9 C10 C11 1.6(2)
C9 C10 C11 C12 -1.7(2)
C10 C11 C12 C7 -1.1(2)
C10 C11 C12 C16 176.74(13)
C8 C7 C12 C11 4.00(18)
C2 C7 C12 C11 -178.25(11)
C8 C7 C12 C16 -173.83(12)
C2 C7 C12 C16 3.92(18)
C9 C8 C13 C14 -33.06(17)
C7 C8 C13 C14 151.33(12)
C9 C8 C13 C15 89.57(14)
C7 C8 C13 C15 -86.04(14)
C11 C12 C16 C17 32.42(18)
C7 C12 C16 C17 -149.77(12)
C11 C12 C16 C18 -90.83(15)
C7 C12 C16 C18 86.97(15)
C5 C6 C19 C20 79.13(14)
C1 C6 C19 C20 -104.80(13)
C5 C6 C19 C24 -97.04(13)
C1 C6 C19 C24 79.03(14)
C24 C19 C20 C21 -0.59(17)
C6 C19 C20 C21 -176.73(11)
C24 C19 C20 C25 -179.92(11)
C6 C19 C20 C25 3.93(17)
C19 C20 C21 C22 0.51(19)
C25 C20 C21 C22 179.85(12)
C20 C21 C22 C23 -0.3(2)
C21 C22 C23 C24 0.2(2)
C22 C23 C24 C19 -0.28(19)
C22 C23 C24 C28 176.09(12)
C20 C19 C24 C23 0.48(17)
C6 C19 C24 C23 176.66(11)
C20 C19 C24 C28 -175.79(11)
C6 C19 C24 C28 0.40(16)
C21 C20 C25 C27 -48.97(16)
C19 C20 C25 C27 130.36(12)
C21 C20 C25 C26 75.72(15)
C19 C20 C25 C26 -104.95(13)
C23 C24 C28 C30 41.53(16)
C19 C24 C28 C30 -142.22(12)
C23 C24 C28 C29 -82.13(14)
C19 C24 C28 C29 94.12(14)
Sn1 C31 C32 C37 50.59(18)
Sn1 C31 C32 C33 -131.49(12)
C37 C32 C33 C34 0.6(2)
C31 C32 C33 C34 -177.36(15)
C32 C33 C34 C35 -0.2(3)
C33 C34 C35 C36 0.1(3)
C34 C35 C36 C37 -0.6(3)
C35 C36 C37 C32 1.1(3)
C33 C32 C37 C36 -1.1(2)
C31 C32 C37 C36 176.91(14)
Sn1A C31A C32A C33A -146.8(13)
Sn1A C31A C32A C37A 42(2)
C37A C32A C33A C34A -12(2)
C31A C32A C33A C34A 175.8(17)
C32A C33A C34A C35A 12(3)
C33A C34A C35A C36A -4(3)
C34A C35A C36A C37A -2(3)
C35A C36A C37A C32A 1(3)
C33A C32A C37A C36A 6(2)
C31A C32A C37A C36A 177.7(16)
C46 C41 C42 C43 -0.1(2)
C40 C41 C42 C43 178.71(15)
C41 C42 C43 C44 -0.8(2)
C42 C43 C44 C45 1.2(2)
C43 C44 C45 C46 -0.7(2)
C44 C45 C46 C41 -0.2(2)
C42 C41 C46 C45 0.6(2)
C40 C41 C46 C45 -178.19(15)
