#------------------------------------------------------------------------------
#$Date: 2023-10-10 00:54:37 +0300 (Tue, 10 Oct 2023) $
#$Revision: 286849 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/21/7132183.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_7132183
loop_
_publ_author_name
'Zou, Wenxing'
'Mears, Kristian'
'Fettinger, James C.'
'Power, Philip P.'
_publ_section_title
;
 Sn(II)--Carbon Bond Reactivity: Radical Generation and Consumption via
 Reactions of a Stannylene with Alkynes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC04014C
_journal_year                    2023
_chemical_formula_moiety         'C44 H48 Sn, 0.5(C4 H10 O)'
_chemical_formula_sum            'C46 H53 O0.5 Sn'
_chemical_formula_weight         732.57
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-22 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.3576(17)
_cell_angle_beta                 100.7821(17)
_cell_angle_gamma                107.7753(15)
_cell_formula_units_Z            2
_cell_length_a                   9.6825(11)
_cell_length_b                   11.7854(13)
_cell_length_c                   18.190(2)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.73
_cell_measurement_theta_min      2.32
_cell_volume                     1937.3(4)
_computing_cell_refinement       'SAINT (8.38a) (Bruker, 2017)'
_computing_data_collection       'Apex3 (2019.1) (Bruker, 2019)'
_computing_data_reduction        'SAINT (8.38a) (Bruker, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
'SHELXT (Sheldrick, 2015) Acta Cryst., A71, 3-8'
_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  0.0183
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23310
_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         30.748
_diffrn_reflns_theta_min         2.212
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.8472
_exptl_absorpt_correction_T_min  0.7993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       Block
_exptl_crystal_F_000             766
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethyl ether'
_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.331
_exptl_crystal_size_min          0.266
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         11955
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0309P)²+0.5405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0632
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10872
_reflns_number_total             11955
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04014c4.cif
_cod_data_source_block           WZ14FMI
_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/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        1937.2(4)
_cod_original_formula_sum        'C46 H53 O0.50 Sn'
_cod_database_code               7132183
_shelx_shelxl_version_number     2018/3
_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   0.779
_shelx_estimated_absorpt_t_max   0.838
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 0.70830(2) 0.35763(2) 0.71803(2) 0.01754(3) Uani 1 1 d . . . . .
C1 C 0.53045(13) 0.24221(10) 0.76869(7) 0.0138(2) Uani 1 1 d . . . . .
C2 C 0.55315(13) 0.15230(10) 0.81513(7) 0.0136(2) Uani 1 1 d . . . . .
C3 C 0.43257(14) 0.06893(11) 0.83625(7) 0.0156(2) Uani 1 1 d . . . . .
H3 H 0.448079 0.009055 0.868542 0.019 Uiso 1 1 calc R U . . .
C4 C 0.28968(14) 0.07314(11) 0.81019(7) 0.0167(2) Uani 1 1 d . . . . .
H4 H 0.208238 0.016623 0.825225 0.020 Uiso 1 1 calc R U . . .
C5 C 0.26545(14) 0.15992(11) 0.76212(7) 0.0169(2) Uani 1 1 d . . . . .
H5 H 0.167648 0.161707 0.743801 0.020 Uiso 1 1 calc R U . . .
C6 C 0.38538(14) 0.24409(11) 0.74105(7) 0.0149(2) Uani 1 1 d . . . . .
C7 C 0.70477(13) 0.13969(10) 0.83753(7) 0.0139(2) Uani 1 1 d . . . . .
C8 C 0.79355(14) 0.18391(11) 0.90878(7) 0.0155(2) Uani 1 1 d . . . . .
C9 C 0.93176(14) 0.16610(13) 0.92783(8) 0.0208(3) Uani 1 1 d . . . . .
H9 H 0.992941 0.196667 0.975363 0.025 Uiso 1 1 calc R U . . .
C10 C 0.98089(15) 0.10473(14) 0.87862(8) 0.0242(3) Uani 1 1 d . . . . .
H10 H 1.074417 0.092281 0.892859 0.029 Uiso 1 1 calc R U . . .
C11 C 0.89367(15) 0.06117(13) 0.80832(8) 0.0214(3) Uani 1 1 d . . . . .
H11 H 0.928304 0.019185 0.774831 0.026 Uiso 1 1 calc R U . . .
C12 C 0.75582(14) 0.07844(11) 0.78640(7) 0.0167(2) Uani 1 1 d . . . . .
C13 C 0.74114(14) 0.24608(11) 0.96636(7) 0.0158(2) Uani 1 1 d . . . . .
H13 H 0.649827 0.263527 0.940672 0.019 Uiso 1 1 calc R U . . .
C14 C 0.85669(16) 0.36460(12) 0.99885(8) 0.0224(3) Uani 1 1 d . . . . .
H14A H 0.946447 0.349506 1.025556 0.034 Uiso 1 1 calc R U . . .
H14B H 0.817035 0.403841 1.033757 0.034 Uiso 1 1 calc R U . . .
H14C H 0.880612 0.416382 0.958055 0.034 Uiso 1 1 calc R U . . .
C15 C 0.70049(16) 0.16339(13) 1.02924(8) 0.0220(3) Uani 1 1 d . . . . .
H15A H 0.625443 0.088479 1.007485 0.033 Uiso 1 1 calc R U . . .
H15B H 0.661131 0.202535 1.064339 0.033 Uiso 1 1 calc R U . . .
H15C H 0.788959 0.146425 1.055986 0.033 Uiso 1 1 calc R U . . .
C16 C 0.66108(16) 0.02667(12) 0.70993(7) 0.0205(2) Uani 1 1 d . . . . .
H16 H 0.586665 0.070160 0.697244 0.025 Uiso 1 1 calc R U . . .
C17 C 0.57549(18) -0.10554(13) 0.71260(9) 0.0282(3) Uani 1 1 d . . . . .
H17A H 0.645436 -0.150921 0.724808 0.042 Uiso 1 1 calc R U . . .
H17B H 0.511250 -0.135767 0.663643 0.042 Uiso 1 1 calc R U . . .
H17C H 0.514990 -0.114552 0.751076 0.042 Uiso 1 1 calc R U . . .
C18 C 0.7518(2) 0.04530(15) 0.64765(8) 0.0310(3) Uani 1 1 d . . . . .
H18A H 0.810306 0.129678 0.649192 0.047 Uiso 1 1 calc R U . . .
H18B H 0.684730 0.021786 0.598753 0.047 Uiso 1 1 calc R U . . .
H18C H 0.818214 -0.003689 0.655270 0.047 Uiso 1 1 calc R U . . .
C19 C 0.36481(14) 0.33214(11) 0.68366(7) 0.0166(2) Uani 1 1 d . . . . .
C20 C 0.37983(16) 0.30812(13) 0.60956(8) 0.0220(3) Uani 1 1 d . . . . .
C21 C 0.3738(2) 0.39386(15) 0.55738(9) 0.0316(3) Uani 1 1 d . . . . .
H21 H 0.386253 0.379808 0.507926 0.038 Uiso 1 1 calc R U . . .
C22 C 0.34975(19) 0.49902(15) 0.57686(9) 0.0316(3) Uani 1 1 d . . . . .
H22 H 0.346921 0.556886 0.540957 0.038 Uiso 1 1 calc R U . . .
C23 C 0.32996(16) 0.51997(13) 0.64819(9) 0.0252(3) Uani 1 1 d . . . . .
H23 H 0.311471 0.591732 0.660490 0.030 Uiso 1 1 calc R U . . .
C24 C 0.33650(14) 0.43793(12) 0.70279(8) 0.0195(2) Uani 1 1 d . . . . .
C25 C 0.38537(18) 0.18625(13) 0.58404(8) 0.0258(3) Uani 1 1 d . . . . .
H25 H 0.432249 0.152764 0.628809 0.031 Uiso 1 1 calc R U . . .
C26 C 0.2267(2) 0.10164(15) 0.55788(9) 0.0331(3) Uani 1 1 d . . . . .
H26A H 0.172716 0.095030 0.598973 0.050 Uiso 1 1 calc R U . . .
H26B H 0.230022 0.022564 0.543065 0.050 Uiso 1 1 calc R U . . .
H26C H 0.176406 0.133421 0.514950 0.050 Uiso 1 1 calc R U . . .
C27 C 0.4770(2) 0.19055(16) 0.52369(9) 0.0328(3) Uani 1 1 d . . . . .
H27A H 0.427054 0.213423 0.476853 0.049 Uiso 1 1 calc R U . . .
H27B H 0.487612 0.111649 0.515439 0.049 Uiso 1 1 calc R U . . .
H27C H 0.575054 0.249351 0.540042 0.049 Uiso 1 1 calc R U . . .
C28 C 0.30778(18) 0.46173(14) 0.77986(8) 0.0270(3) Uani 1 1 d . . . . .
H28 H 0.361462 0.419361 0.816655 0.032 Uiso 1 1 calc R U . . .
C29 C 0.1424(2) 0.41162(16) 0.78104(12) 0.0405(4) Uani 1 1 d . . . . .
H29A H 0.087295 0.451661 0.745184 0.061 Uiso 1 1 calc R U . . .
H29B H 0.126551 0.425516 0.831542 0.061 Uiso 1 1 calc R U . . .
H29C H 0.107676 0.325652 0.767167 0.061 Uiso 1 1 calc R U . . .
C30 C 0.3627(2) 0.59467(15) 0.80602(10) 0.0364(4) Uani 1 1 d . . . . .
H30A H 0.463709 0.630426 0.797752 0.055 Uiso 1 1 calc R U . . .
H30B H 0.362070 0.603369 0.859562 0.055 Uiso 1 1 calc R U . . .
H30C H 0.297540 0.635179 0.777480 0.055 Uiso 1 1 calc R U . . .
C31 C 0.75440(14) 0.52348(11) 0.78743(7) 0.0164(2) Uani 1 1 d . . . . .
C32 C 0.70456(14) 0.52513(11) 0.85182(7) 0.0167(2) Uani 1 1 d . . . . .
H32 H 0.658168 0.448453 0.867456 0.020 Uiso 1 1 calc R U . . .
C33 C 0.70994(14) 0.62603(11) 0.90211(7) 0.0162(2) Uani 1 1 d . . . . .
C34 C 0.74598(15) 0.74536(11) 0.88333(7) 0.0190(2) Uani 1 1 d . . . . .
H34 H 0.783340 0.766785 0.838944 0.023 Uiso 1 1 calc R U . . .
C35 C 0.72767(15) 0.83263(12) 0.92890(8) 0.0205(2) Uani 1 1 d . . . . .
H35 H 0.750476 0.912699 0.914747 0.025 Uiso 1 1 calc R U . . .
C36 C 0.67640(15) 0.80394(12) 0.99487(8) 0.0206(3) Uani 1 1 d . . . . .
H36 H 0.662621 0.863744 1.025364 0.025 Uiso 1 1 calc R U . . .
C37 C 0.64544(16) 0.68737(13) 1.01595(8) 0.0229(3) Uani 1 1 d . . . . .
H37 H 0.613660 0.667617 1.061908 0.028 Uiso 1 1 calc R U . . .
C38 C 0.66092(15) 0.59945(12) 0.96981(8) 0.0204(2) Uani 1 1 d . . . . .
H38 H 0.637833 0.519606 0.984388 0.024 Uiso 1 1 calc R U . . .
C39 C 0.84524(14) 0.62826(11) 0.75472(7) 0.0152(2) Uani 1 1 d . . . . .
C40 C 0.78687(16) 0.66830(12) 0.68747(8) 0.0213(3) Uani 1 1 d . . . . .
H40 H 0.686469 0.630916 0.663971 0.026 Uiso 1 1 calc R U . . .
C41 C 0.87462(19) 0.76245(13) 0.65467(8) 0.0281(3) Uani 1 1 d . . . . .
H41 H 0.832984 0.790157 0.609556 0.034 Uiso 1 1 calc R U . . .
C42 C 1.02215(18) 0.81629(13) 0.68711(9) 0.0288(3) Uani 1 1 d . . . . .
H42 H 1.081601 0.880756 0.664540 0.035 Uiso 1 1 calc R U . . .
C43 C 1.08221(16) 0.77518(12) 0.75283(9) 0.0250(3) Uani 1 1 d . . . . .
H43 H 1.183747 0.810816 0.774928 0.030 Uiso 1 1 calc R U . . .
C44 C 0.99508(15) 0.68244(11) 0.78650(8) 0.0197(2) Uani 1 1 d . . . . .
H44 H 1.037442 0.655288 0.831648 0.024 Uiso 1 1 calc R U . . .
O51 O 0.0217(3) 0.5108(4) 0.5086(3) 0.0292(8) Uani 0.5 1 d D . P A -1
C51 C 0.0640(4) 0.6066(3) 0.46238(19) 0.0371(8) Uani 0.5 1 d D . P A -1
H51A H -0.015544 0.597695 0.417689 0.045 Uiso 0.5 1 calc R U P A -1
H51B H 0.154753 0.605685 0.445121 0.045 Uiso 0.5 1 calc R U P A -1
C52 C 0.0921(5) 0.7233(4) 0.5061(3) 0.0498(12) Uani 0.5 1 d D . P A -1
H52A H 0.121385 0.789562 0.474096 0.075 Uiso 0.5 1 calc R U P A -1
H52B H 0.001722 0.724169 0.522613 0.075 Uiso 0.5 1 calc R U P A -1
H52C H 0.171608 0.732140 0.549979 0.075 Uiso 0.5 1 calc R U P A -1
C53 C -0.0061(4) 0.3970(3) 0.4747(2) 0.0384(8) Uani 0.5 1 d D . P A -1
H53A H 0.083452 0.391201 0.458185 0.046 Uiso 0.5 1 calc R U P A -1
H53B H -0.087329 0.381851 0.430170 0.046 Uiso 0.5 1 calc R U P A -1
C54 C -0.0491(5) 0.3058(4) 0.5315(3) 0.0463(10) Uani 0.5 1 d D . P A -1
H54A H -0.068997 0.225399 0.508787 0.070 Uiso 0.5 1 calc R U P A -1
H54B H 0.032140 0.321227 0.575259 0.070 Uiso 0.5 1 calc R U P A -1
H54C H -0.138049 0.311909 0.547342 0.070 Uiso 0.5 1 calc R U P A -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'
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 C1 98.57(5) . . ?
C2 C1 C6 119.54(11) . . ?
C2 C1 Sn1 121.71(9) . . ?
C6 C1 Sn1 117.48(8) . . ?
C3 C2 C1 119.82(11) . . ?
C3 C2 C7 119.68(11) . . ?
C1 C2 C7 120.34(10) . . ?
C4 C3 C2 120.29(11) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.35(11) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.78(12) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 120.17(11) . . ?
C5 C6 C19 121.95(11) . . ?
C1 C6 C19 117.67(11) . . ?
C8 C7 C12 120.22(11) . . ?
C8 C7 C2 121.17(11) . . ?
C12 C7 C2 118.58(11) . . ?
C9 C8 C7 118.87(11) . . ?
C9 C8 C13 119.06(11) . . ?
C7 C8 C13 122.03(11) . . ?
C10 C9 C8 121.09(12) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.14(13) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 120.78(12) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 118.88(12) . . ?
C11 C12 C16 119.52(11) . . ?
C7 C12 C16 121.54(11) . . ?
C8 C13 C14 111.88(11) . . ?
C8 C13 C15 110.24(10) . . ?
C14 C13 C15 110.61(11) . . ?
C8 C13 H13 108.0 . . ?
C14 C13 H13 108.0 . . ?
C15 C13 H13 108.0 . . ?
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 110.90(11) . . ?
C12 C16 C18 112.44(12) . . ?
C17 C16 C18 111.09(12) . . ?
C12 C16 H16 107.4 . . ?
C17 C16 H16 107.4 . . ?
C18 C16 H16 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 120.26(12) . . ?
C24 C19 C6 121.60(12) . . ?
C20 C19 C6 118.09(11) . . ?
C21 C20 C19 118.72(13) . . ?
C21 C20 C25 119.72(13) . . ?
C19 C20 C25 121.21(12) . . ?
C22 C21 C20 120.83(15) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 120.16(14) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 121.40(14) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C19 118.54(13) . . ?
C23 C24 C28 119.89(12) . . ?
C19 C24 C28 121.54(12) . . ?
C20 C25 C27 114.08(13) . . ?
C20 C25 C26 109.35(13) . . ?
C27 C25 C26 110.96(13) . . ?
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 C29 110.69(13) . . ?
C24 C28 C30 113.16(14) . . ?
C29 C28 C30 108.95(13) . . ?
C24 C28 H28 108.0 . . ?
C29 C28 H28 108.0 . . ?
C30 C28 H28 108.0 . . ?
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 C39 126.03(11) . . ?
C32 C31 Sn1 122.34(9) . . ?
C39 C31 Sn1 111.63(8) . . ?
C31 C32 C33 130.92(12) . . ?
C31 C32 H32 114.5 . . ?
C33 C32 H32 114.5 . . ?
C34 C33 C38 117.58(12) . . ?
C34 C33 C32 124.26(11) . . ?
C38 C33 C32 117.81(11) . . ?
C35 C34 C33 120.77(12) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 120.64(13) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C35 119.53(12) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 119.96(13) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C33 121.46(13) . . ?
C37 C38 H38 119.3 . . ?
C33 C38 H38 119.3 . . ?
C40 C39 C44 118.33(12) . . ?
C40 C39 C31 120.48(12) . . ?
C44 C39 C31 120.92(11) . . ?
C41 C40 C39 120.46(13) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C42 C41 C40 120.65(14) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 119.35(13) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C44 C43 C42 120.42(14) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C39 120.76(13) . . ?
C43 C44 H44 119.6 . . ?
C39 C44 H44 119.6 . . ?
C53 O51 C51 115.1(5) . . ?
O51 C51 C52 109.5(3) . . ?
O51 C51 H51A 109.8 . . ?
C52 C51 H51A 109.8 . . ?
O51 C51 H51B 109.8 . . ?
C52 C51 H51B 109.8 . . ?
H51A C51 H51B 108.2 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O51 C53 C54 108.2(4) . . ?
O51 C53 H53A 110.1 . . ?
C54 C53 H53A 110.1 . . ?
O51 C53 H53B 110.1 . . ?
C54 C53 H53B 110.1 . . ?
H53A C53 H53B 108.4 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
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 2.1999(13) . ?
Sn1 C1 2.2009(12) . ?
C1 C2 1.4030(16) . ?
C1 C6 1.4076(17) . ?
C2 C3 1.3957(17) . ?
C2 C7 1.5012(17) . ?
C3 C4 1.3922(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.3951(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.3955(17) . ?
C5 H5 0.9500 . ?
C6 C19 1.5060(17) . ?
C7 C8 1.4112(17) . ?
C7 C12 1.4183(17) . ?
C8 C9 1.3978(18) . ?
C8 C13 1.5190(17) . ?
C9 C10 1.3827(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.3963(18) . ?
C11 H11 0.9500 . ?
C12 C16 1.5229(18) . ?
C13 C14 1.5297(18) . ?
C13 C15 1.5365(18) . ?
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 1.531(2) . ?
C16 C18 1.536(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 C24 1.4105(18) . ?
C19 C20 1.4184(19) . ?
C20 C21 1.397(2) . ?
C20 C25 1.526(2) . ?
C21 C22 1.384(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.3967(19) . ?
C23 H23 0.9500 . ?
C24 C28 1.520(2) . ?
C25 C27 1.527(2) . ?
C25 C26 1.538(2) . ?
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 1.532(2) . ?
C28 C30 1.533(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 1.3497(17) . ?
C31 C39 1.4814(17) . ?
C32 C33 1.4779(18) . ?
C32 H32 0.9500 . ?
C33 C34 1.4026(18) . ?
C33 C38 1.4045(18) . ?
C34 C35 1.3900(18) . ?
C34 H34 0.9500 . ?
C35 C36 1.3879(19) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.3899(19) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.3964(18) . ?
C39 C44 1.4010(18) . ?
C40 C41 1.390(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.386(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.3857(19) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
O51 C53 1.400(5) . ?
O51 C51 1.418(6) . ?
C51 C52 1.509(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.516(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -2.90(17) . . . . ?
Sn1 C1 C2 C3 -169.67(9) . . . . ?
C6 C1 C2 C7 172.53(11) . . . . ?
Sn1 C1 C2 C7 5.75(15) . . . . ?
C1 C2 C3 C4 1.32(18) . . . . ?
C7 C2 C3 C4 -174.14(11) . . . . ?
C2 C3 C4 C5 0.66(19) . . . . ?
C3 C4 C5 C6 -1.03(19) . . . . ?
C4 C5 C6 C1 -0.57(18) . . . . ?
C4 C5 C6 C19 174.02(12) . . . . ?
C2 C1 C6 C5 2.53(18) . . . . ?
Sn1 C1 C6 C5 169.86(9) . . . . ?
C2 C1 C6 C19 -172.29(11) . . . . ?
Sn1 C1 C6 C19 -4.96(14) . . . . ?
C3 C2 C7 C8 -83.78(15) . . . . ?
C1 C2 C7 C8 100.78(14) . . . . ?
C3 C2 C7 C12 94.09(14) . . . . ?
C1 C2 C7 C12 -81.34(15) . . . . ?
C12 C7 C8 C9 -0.08(18) . . . . ?
C2 C7 C8 C9 177.76(11) . . . . ?
C12 C7 C8 C13 -177.76(11) . . . . ?
C2 C7 C8 C13 0.07(18) . . . . ?
C7 C8 C9 C10 -1.0(2) . . . . ?
C13 C8 C9 C10 176.76(13) . . . . ?
C8 C9 C10 C11 1.1(2) . . . . ?
C9 C10 C11 C12 -0.1(2) . . . . ?
C10 C11 C12 C7 -1.0(2) . . . . ?
C10 C11 C12 C16 -178.30(13) . . . . ?
C8 C7 C12 C11 1.05(18) . . . . ?
C2 C7 C12 C11 -176.84(12) . . . . ?
C8 C7 C12 C16 178.32(12) . . . . ?
C2 C7 C12 C16 0.42(17) . . . . ?
C9 C8 C13 C14 51.74(16) . . . . ?
C7 C8 C13 C14 -130.59(12) . . . . ?
C9 C8 C13 C15 -71.79(15) . . . . ?
C7 C8 C13 C15 105.89(13) . . . . ?
C11 C12 C16 C17 81.96(16) . . . . ?
C7 C12 C16 C17 -95.29(15) . . . . ?
C11 C12 C16 C18 -43.10(17) . . . . ?
C7 C12 C16 C18 139.65(13) . . . . ?
C5 C6 C19 C24 81.35(16) . . . . ?
C1 C6 C19 C24 -103.93(14) . . . . ?
C5 C6 C19 C20 -100.84(15) . . . . ?
C1 C6 C19 C20 73.88(15) . . . . ?
C24 C19 C20 C21 3.3(2) . . . . ?
C6 C19 C20 C21 -174.54(13) . . . . ?
C24 C19 C20 C25 -169.97(13) . . . . ?
C6 C19 C20 C25 12.19(19) . . . . ?
C19 C20 C21 C22 -1.6(2) . . . . ?
C25 C20 C21 C22 171.73(15) . . . . ?
C20 C21 C22 C23 -0.7(3) . . . . ?
C21 C22 C23 C24 1.3(2) . . . . ?
C22 C23 C24 C19 0.3(2) . . . . ?
C22 C23 C24 C28 -177.46(14) . . . . ?
C20 C19 C24 C23 -2.65(19) . . . . ?
C6 C19 C24 C23 175.12(12) . . . . ?
C20 C19 C24 C28 175.09(13) . . . . ?
C6 C19 C24 C28 -7.14(19) . . . . ?
C21 C20 C25 C27 36.9(2) . . . . ?
C19 C20 C25 C27 -149.87(13) . . . . ?
C21 C20 C25 C26 -87.97(17) . . . . ?
C19 C20 C25 C26 85.23(16) . . . . ?
C23 C24 C28 C29 88.48(16) . . . . ?
C19 C24 C28 C29 -89.23(16) . . . . ?
C23 C24 C28 C30 -34.16(18) . . . . ?
C19 C24 C28 C30 148.14(13) . . . . ?
C39 C31 C32 C33 7.3(2) . . . . ?
Sn1 C31 C32 C33 -173.17(10) . . . . ?
C31 C32 C33 C34 13.1(2) . . . . ?
C31 C32 C33 C38 -173.91(14) . . . . ?
C38 C33 C34 C35 -2.58(19) . . . . ?
C32 C33 C34 C35 170.45(12) . . . . ?
C33 C34 C35 C36 1.4(2) . . . . ?
C34 C35 C36 C37 1.0(2) . . . . ?
C35 C36 C37 C38 -2.2(2) . . . . ?
C36 C37 C38 C33 1.0(2) . . . . ?
C34 C33 C38 C37 1.3(2) . . . . ?
C32 C33 C38 C37 -172.14(12) . . . . ?
C32 C31 C39 C40 -112.63(15) . . . . ?
Sn1 C31 C39 C40 67.82(13) . . . . ?
C32 C31 C39 C44 73.35(18) . . . . ?
Sn1 C31 C39 C44 -106.20(12) . . . . ?
C44 C39 C40 C41 -2.3(2) . . . . ?
C31 C39 C40 C41 -176.45(13) . . . . ?
C39 C40 C41 C42 1.5(2) . . . . ?
C40 C41 C42 C43 0.2(2) . . . . ?
C41 C42 C43 C44 -1.1(2) . . . . ?
C42 C43 C44 C39 0.3(2) . . . . ?
C40 C39 C44 C43 1.39(19) . . . . ?
C31 C39 C44 C43 175.54(12) . . . . ?
C53 O51 C51 C52 -179.30(18) . . . . ?
C51 O51 C53 C54 179.8(2) . . . . ?
