#------------------------------------------------------------------------------
#$Date: 2023-06-29 14:09:57 +0300 (Thu, 29 Jun 2023) $
#$Revision: 284629 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/33/7713309.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_7713309
loop_
_publ_author_name
'McLoughlin, Connor P.'
'Kaseman, Derrick C.'
'Fettinger, James C.'
'Power, Philip P.'
_publ_section_title
;
 Rearrangement of a Ge(II) aryloxide to yield a new Ge(II) oxo-cluster
 [Ge₆(μ₃-O)₄(μ₂-OC₆H₂-2,4,6-Cy₃)₄](NH₃)<sub>0.5</sub>:
 main group aryloxides of Ge(II), Sn(II), and Pb(II)
 [M(OC₆H₂-2,4,6-Cy₃)₂]₂
 (Cy = cyclohexyl).
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00906h
_journal_year                    2023
_chemical_formula_moiety         'C96 H140 O4 Sn2, 2(C7 H8)'
_chemical_formula_sum            'C110 H156 O4 Sn2'
_chemical_formula_weight         1779.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-24 deposited with the CCDC.	2023-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.6338(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.1851(2)
_cell_length_b                   26.1606(4)
_cell_length_c                   15.8166(3)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.35
_cell_volume                     4804.94(14)
_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 0.998
_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  0.0479
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37967
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_min         1.557
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  0.9143
_exptl_absorpt_correction_T_min  0.8565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.079
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.155(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         21907
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0436
_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)+(0.0255P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0803
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                17678
_reflns_number_total             21907
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00906h2.cif
_cod_data_source_block           CM61FMI
_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_sg_symbol_H-M      'P 21'
_cod_database_code               7713309
_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   0.830
_shelx_estimated_absorpt_t_max   0.956
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.74605(3) 0.61654(2) 0.45424(2) 0.02152(9) Uani 1 1 d . . . . .
Sn2 Sn 0.77919(3) 0.50499(2) 0.59199(2) 0.02189(9) Uani 1 1 d . . . . .
O1 O 0.9157(3) 0.63571(13) 0.4882(2) 0.0246(9) Uani 1 1 d . . . . .
O2 O 0.6111(3) 0.48500(14) 0.5597(2) 0.0280(9) Uani 1 1 d . . . . .
O3 O 0.7739(3) 0.53342(13) 0.4616(2) 0.0196(8) Uani 1 1 d . . . . .
O4 O 0.7509(3) 0.58826(13) 0.5840(2) 0.0218(8) Uani 1 1 d . . . . .
C1 C 0.9457(4) 0.6774(2) 0.4453(3) 0.0210(12) Uani 1 1 d . . . . .
C2 C 0.9606(5) 0.7261(2) 0.4860(4) 0.0241(13) Uani 1 1 d . . . . .
C3 C 0.9915(5) 0.7667(2) 0.4397(4) 0.0250(13) Uani 1 1 d . . . . .
H3 H 1.001399 0.799506 0.466606 0.030 Uiso 1 1 calc R U . . .
C4 C 1.0083(5) 0.7619(2) 0.3579(4) 0.0234(13) Uani 1 1 d . . . . .
C5 C 0.9934(5) 0.7136(2) 0.3196(4) 0.0246(13) Uani 1 1 d . . . . .
H5 H 1.005258 0.709191 0.263356 0.029 Uiso 1 1 calc R U . . .
C6 C 0.9615(5) 0.6710(2) 0.3608(4) 0.0225(12) Uani 1 1 d . . . . .
C7 C 0.9374(5) 0.7365(2) 0.5732(3) 0.0250(13) Uani 1 1 d . . . . .
H7 H 0.920124 0.703240 0.597613 0.030 Uiso 1 1 calc R U . . .
C8 C 0.8326(5) 0.7716(3) 0.5594(4) 0.0371(16) Uani 1 1 d . . . . .
H8A H 0.763391 0.754202 0.520850 0.045 Uiso 1 1 calc R U . . .
H8B H 0.844639 0.803183 0.528792 0.045 Uiso 1 1 calc R U . . .
C9 C 0.8119(6) 0.7861(3) 0.6477(4) 0.0473(19) Uani 1 1 d . . . . .
H9A H 0.746378 0.810194 0.636034 0.057 Uiso 1 1 calc R U . . .
H9B H 0.791548 0.755014 0.675407 0.057 Uiso 1 1 calc R U . . .
C10 C 0.9178(6) 0.8105(2) 0.7106(5) 0.0488(19) Uani 1 1 d . . . . .
H10A H 0.902841 0.818754 0.767202 0.059 Uiso 1 1 calc R U . . .
H10B H 0.935253 0.842714 0.684591 0.059 Uiso 1 1 calc R U . . .
C11 C 1.0206(6) 0.7745(3) 0.7284(4) 0.0394(16) Uani 1 1 d . . . . .
H11A H 1.005190 0.743161 0.757960 0.047 Uiso 1 1 calc R U . . .
H11B H 1.089598 0.791345 0.768577 0.047 Uiso 1 1 calc R U . . .
C12 C 1.0433(5) 0.7603(2) 0.6412(4) 0.0305(15) Uani 1 1 d . . . . .
H12A H 1.108072 0.735765 0.653756 0.037 Uiso 1 1 calc R U . . .
H12B H 1.066465 0.791399 0.615182 0.037 Uiso 1 1 calc R U . . .
C13 C 1.0328(5) 0.8086(2) 0.3097(4) 0.0248(13) Uani 1 1 d . . . . .
H13 H 1.048269 0.837413 0.353197 0.030 Uiso 1 1 calc R U . . .
C14 C 1.1380(5) 0.8043(2) 0.2769(4) 0.0299(13) Uani 1 1 d . . . . .
H14A H 1.125553 0.776676 0.232099 0.036 Uiso 1 1 calc R U . . .
H14B H 1.206424 0.795282 0.327100 0.036 Uiso 1 1 calc R U . . .
C15 C 1.1598(5) 0.8550(2) 0.2356(4) 0.0359(16) Uani 1 1 d . . . . .
H15A H 1.178741 0.881865 0.281746 0.043 Uiso 1 1 calc R U . . .
H15B H 1.226606 0.851015 0.212801 0.043 Uiso 1 1 calc R U . . .
C16 C 1.0543(6) 0.8713(2) 0.1597(4) 0.0406(16) Uani 1 1 d . . . . .
H16A H 1.068624 0.905373 0.137753 0.049 Uiso 1 1 calc R U . . .
H16B H 1.041676 0.846740 0.110089 0.049 Uiso 1 1 calc R U . . .
C17 C 0.9474(5) 0.8738(2) 0.1893(4) 0.0396(16) Uani 1 1 d . . . . .
H17A H 0.879753 0.880969 0.137312 0.048 Uiso 1 1 calc R U . . .
H17B H 0.955196 0.902167 0.232044 0.048 Uiso 1 1 calc R U . . .
C18 C 0.9273(5) 0.8240(2) 0.2326(4) 0.0308(13) Uani 1 1 d . . . . .
H18A H 0.909370 0.796407 0.187610 0.037 Uiso 1 1 calc R U . . .
H18B H 0.860157 0.828069 0.254860 0.037 Uiso 1 1 calc R U . . .
C19 C 0.9350(4) 0.6206(2) 0.3097(3) 0.0234(11) Uani 1 1 d . . . . .
H19 H 0.922909 0.593709 0.350919 0.028 Uiso 1 1 calc R U . . .
C20 C 0.8227(5) 0.6265(2) 0.2333(4) 0.0280(14) Uani 1 1 d . . . . .
H20A H 0.759287 0.634177 0.258329 0.034 Uiso 1 1 calc R U . . .
H20B H 0.830357 0.655907 0.196149 0.034 Uiso 1 1 calc R U . . .
C21 C 0.7908(5) 0.5791(2) 0.1746(4) 0.0315(14) Uani 1 1 d . . . . .
H21A H 0.773874 0.550334 0.209405 0.038 Uiso 1 1 calc R U . . .
H21B H 0.720810 0.586055 0.124455 0.038 Uiso 1 1 calc R U . . .
C22 C 0.8892(5) 0.5644(2) 0.1390(4) 0.0326(14) Uani 1 1 d . . . . .
H22A H 0.902019 0.591981 0.100160 0.039 Uiso 1 1 calc R U . . .
H22B H 0.869160 0.532805 0.103234 0.039 Uiso 1 1 calc R U . . .
C23 C 0.9988(5) 0.5558(2) 0.2155(4) 0.0318(14) Uani 1 1 d . . . . .
H23A H 1.062376 0.546858 0.191381 0.038 Uiso 1 1 calc R U . . .
H23B H 0.987109 0.526664 0.251766 0.038 Uiso 1 1 calc R U . . .
C24 C 1.0324(5) 0.6030(2) 0.2743(4) 0.0281(14) Uani 1 1 d . . . . .
H24A H 1.052602 0.631089 0.239742 0.034 Uiso 1 1 calc R U . . .
H24B H 1.101323 0.595159 0.324843 0.034 Uiso 1 1 calc R U . . .
C25 C 0.5788(5) 0.4445(2) 0.6031(4) 0.0257(13) Uani 1 1 d . . . . .
C26 C 0.5666(5) 0.4513(2) 0.6879(4) 0.0253(13) Uani 1 1 d . . . . .
C27 C 0.5287(5) 0.4098(2) 0.7276(4) 0.0258(13) Uani 1 1 d . . . . .
H27 H 0.518366 0.414756 0.784237 0.031 Uiso 1 1 calc R U . . .
C28 C 0.5054(5) 0.3621(2) 0.6889(4) 0.0259(13) Uani 1 1 d . . . . .
C29 C 0.5214(5) 0.3564(2) 0.6058(4) 0.0273(15) Uani 1 1 d . . . . .
H29 H 0.507053 0.323864 0.577899 0.033 Uiso 1 1 calc R U . . .
C30 C 0.5572(5) 0.3959(2) 0.5620(4) 0.0259(13) Uani 1 1 d . . . . .
C31 C 0.5984(5) 0.4998(2) 0.7427(3) 0.0272(13) Uani 1 1 d . . . . .
H31 H 0.615605 0.526834 0.703884 0.033 Uiso 1 1 calc R U . . .
C32 C 0.7081(5) 0.4910(2) 0.8206(4) 0.0318(15) Uani 1 1 d . . . . .
H32A H 0.695688 0.461476 0.855903 0.038 Uiso 1 1 calc R U . . .
H32B H 0.772150 0.482189 0.796934 0.038 Uiso 1 1 calc R U . . .
C33 C 0.7422(6) 0.5369(3) 0.8808(4) 0.0417(18) Uani 1 1 d . . . . .
H33A H 0.764274 0.565271 0.847856 0.050 Uiso 1 1 calc R U . . .
H33B H 0.810051 0.528147 0.931725 0.050 Uiso 1 1 calc R U . . .
C34 C 0.6439(6) 0.5542(3) 0.9151(4) 0.0480(19) Uani 1 1 d . . . . .
H34A H 0.667242 0.585287 0.951828 0.058 Uiso 1 1 calc R U . . .
H34B H 0.626422 0.527078 0.952689 0.058 Uiso 1 1 calc R U . . .
C35 C 0.5362(6) 0.5656(2) 0.8370(4) 0.0433(17) Uani 1 1 d . . . . .
H35A H 0.472182 0.575485 0.860073 0.052 Uiso 1 1 calc R U . . .
H35B H 0.551992 0.594777 0.802499 0.052 Uiso 1 1 calc R U . . .
C36 C 0.5008(5) 0.5195(2) 0.7768(4) 0.0339(15) Uani 1 1 d . . . . .
H36A H 0.433930 0.528795 0.725499 0.041 Uiso 1 1 calc R U . . .
H36B H 0.476255 0.491786 0.809685 0.041 Uiso 1 1 calc R U . . .
C37 C 0.4719(5) 0.3181(2) 0.7382(4) 0.0266(13) Uani 1 1 d . . . . .
H37 H 0.457988 0.332808 0.792461 0.032 Uiso 1 1 calc R U . . .
C38 C 0.5673(5) 0.2789(2) 0.7696(4) 0.0306(13) Uani 1 1 d . . . . .
H38A H 0.638391 0.296269 0.805385 0.037 Uiso 1 1 calc R U . . .
H38B H 0.583102 0.263356 0.717456 0.037 Uiso 1 1 calc R U . . .
C39 C 0.5364(5) 0.2366(2) 0.8254(4) 0.0364(15) Uani 1 1 d . . . . .
H39A H 0.599005 0.210969 0.841722 0.044 Uiso 1 1 calc R U . . .
H39B H 0.528344 0.251458 0.880849 0.044 Uiso 1 1 calc R U . . .
C40 C 0.4240(5) 0.2107(2) 0.7739(4) 0.0363(15) Uani 1 1 d . . . . .
H40A H 0.435720 0.191778 0.723095 0.044 Uiso 1 1 calc R U . . .
H40B H 0.401890 0.185752 0.812838 0.044 Uiso 1 1 calc R U . . .
C41 C 0.3277(5) 0.2490(2) 0.7399(5) 0.0376(16) Uani 1 1 d . . . . .
H41A H 0.308680 0.264501 0.790813 0.045 Uiso 1 1 calc R U . . .
H41B H 0.258268 0.231141 0.702675 0.045 Uiso 1 1 calc R U . . .
C42 C 0.3605(5) 0.2911(2) 0.6856(4) 0.0345(15) Uani 1 1 d . . . . .
H42A H 0.297267 0.316418 0.667765 0.041 Uiso 1 1 calc R U . . .
H42B H 0.370729 0.276148 0.630995 0.041 Uiso 1 1 calc R U . . .
C43 C 0.5808(5) 0.3842(2) 0.4762(4) 0.0275(13) Uani 1 1 d . . . . .
H43 H 0.599732 0.417111 0.451590 0.033 Uiso 1 1 calc R U . . .
C44 C 0.6849(5) 0.3484(2) 0.4908(4) 0.0370(16) Uani 1 1 d . . . . .
H44A H 0.753140 0.365005 0.532347 0.044 Uiso 1 1 calc R U . . .
H44B H 0.669678 0.316552 0.519072 0.044 Uiso 1 1 calc R U . . .
C45 C 0.7119(6) 0.3351(3) 0.4073(5) 0.0472(18) Uani 1 1 d . . . . .
H45A H 0.776627 0.310413 0.421120 0.057 Uiso 1 1 calc R U . . .
H45B H 0.736489 0.366239 0.382477 0.057 Uiso 1 1 calc R U . . .
C46 C 0.6079(6) 0.3117(3) 0.3382(4) 0.0484(19) Uani 1 1 d . . . . .
H46A H 0.626537 0.306026 0.282150 0.058 Uiso 1 1 calc R U . . .
H46B H 0.589356 0.278218 0.359557 0.058 Uiso 1 1 calc R U . . .
C47 C 0.5048(6) 0.3468(2) 0.3211(4) 0.0391(17) Uani 1 1 d . . . . .
H47A H 0.437079 0.330007 0.279378 0.047 Uiso 1 1 calc R U . . .
H47B H 0.520349 0.378640 0.292846 0.047 Uiso 1 1 calc R U . . .
C48 C 0.4773(5) 0.3602(2) 0.4062(4) 0.0309(15) Uani 1 1 d . . . . .
H48A H 0.453464 0.328832 0.430929 0.037 Uiso 1 1 calc R U . . .
H48B H 0.411881 0.384465 0.392205 0.037 Uiso 1 1 calc R U . . .
C49 C 0.7667(4) 0.5008(2) 0.3903(3) 0.0183(10) Uani 1 1 d . . . . .
C50 C 0.6615(5) 0.4961(2) 0.3224(3) 0.0227(13) Uani 1 1 d . . . . .
C51 C 0.6577(5) 0.4634(2) 0.2527(4) 0.0245(13) Uani 1 1 d . . . . .
H51 H 0.587188 0.459979 0.206329 0.029 Uiso 1 1 calc R U . . .
C52 C 0.7518(5) 0.4356(2) 0.2474(4) 0.0251(13) Uani 1 1 d . . . . .
C53 C 0.8532(5) 0.4406(2) 0.3161(4) 0.0267(13) Uani 1 1 d . . . . .
H53 H 0.918484 0.421512 0.313499 0.032 Uiso 1 1 calc R U . . .
C54 C 0.8639(5) 0.4723(2) 0.3890(4) 0.0220(12) Uani 1 1 d . . . . .
C55 C 0.5551(5) 0.5266(2) 0.3218(4) 0.0241(12) Uani 1 1 d . . . . .
H55 H 0.575384 0.547417 0.377385 0.029 Uiso 1 1 calc R U . . .
C56 C 0.4518(5) 0.4933(2) 0.3213(4) 0.0303(14) Uani 1 1 d . . . . .
H56A H 0.432089 0.470973 0.268319 0.036 Uiso 1 1 calc R U . . .
H56B H 0.472758 0.471172 0.374516 0.036 Uiso 1 1 calc R U . . .
C57 C 0.3479(5) 0.5250(2) 0.3204(4) 0.0371(16) Uani 1 1 d . . . . .
H57A H 0.364402 0.544261 0.376757 0.045 Uiso 1 1 calc R U . . .
H57B H 0.281906 0.502015 0.316306 0.045 Uiso 1 1 calc R U . . .
C58 C 0.3155(5) 0.5624(2) 0.2428(4) 0.0380(16) Uani 1 1 d . . . . .
H58A H 0.290112 0.543172 0.186318 0.046 Uiso 1 1 calc R U . . .
H58B H 0.250518 0.584048 0.246707 0.046 Uiso 1 1 calc R U . . .
C59 C 0.4171(5) 0.5962(2) 0.2435(5) 0.0391(16) Uani 1 1 d . . . . .
H59A H 0.437109 0.618125 0.296955 0.047 Uiso 1 1 calc R U . . .
H59B H 0.395628 0.618634 0.190656 0.047 Uiso 1 1 calc R U . . .
C60 C 0.5212(5) 0.5640(2) 0.2432(4) 0.0322(14) Uani 1 1 d . . . . .
H60A H 0.587104 0.586778 0.246193 0.039 Uiso 1 1 calc R U . . .
H60B H 0.503364 0.544452 0.187041 0.039 Uiso 1 1 calc R U . . .
C61 C 0.7471(5) 0.3986(2) 0.1717(4) 0.0283(13) Uani 1 1 d . . . . .
H61 H 0.790463 0.367142 0.198684 0.034 Uiso 1 1 calc R U . . .
C62 C 0.8079(7) 0.4209(3) 0.1090(5) 0.063(2) Uani 1 1 d . . . . .
H62A H 0.886770 0.431558 0.143330 0.075 Uiso 1 1 calc R U . . .
H62B H 0.765739 0.451635 0.079534 0.075 Uiso 1 1 calc R U . . .
C63 C 0.8141(8) 0.3818(4) 0.0385(6) 0.084(3) Uani 1 1 d . . . . .
H63A H 0.850504 0.397735 -0.003070 0.101 Uiso 1 1 calc R U . . .
H63B H 0.862691 0.352593 0.067603 0.101 Uiso 1 1 calc R U . . .
C64 C 0.6968(7) 0.3627(3) -0.0123(4) 0.065(2) Uani 1 1 d . . . . .
H64A H 0.652624 0.390867 -0.048892 0.078 Uiso 1 1 calc R U . . .
H64B H 0.704740 0.335115 -0.052989 0.078 Uiso 1 1 calc R U . . .
C65 C 0.6313(6) 0.3427(3) 0.0463(5) 0.0494(19) Uani 1 1 d . . . . .
H65A H 0.667870 0.310833 0.075224 0.059 Uiso 1 1 calc R U . . .
H65B H 0.551652 0.334500 0.010080 0.059 Uiso 1 1 calc R U . . .
C66 C 0.6282(6) 0.3818(3) 0.1174(4) 0.0434(17) Uani 1 1 d . . . . .
H66A H 0.583664 0.412093 0.088452 0.052 Uiso 1 1 calc R U . . .
H66B H 0.588040 0.366688 0.157222 0.052 Uiso 1 1 calc R U . . .
C67 C 0.9775(5) 0.4726(2) 0.4646(4) 0.0222(13) Uani 1 1 d . . . . .
H67 H 0.968198 0.496474 0.511301 0.027 Uiso 1 1 calc R U . . .
C68 C 1.0800(5) 0.4915(2) 0.4359(4) 0.0313(15) Uani 1 1 d . . . . .
H68A H 1.086878 0.470447 0.385775 0.038 Uiso 1 1 calc R U . . .
H68B H 1.065992 0.527327 0.415012 0.038 Uiso 1 1 calc R U . . .
C69 C 1.1928(5) 0.4888(2) 0.5120(4) 0.0409(17) Uani 1 1 d . . . . .
H69A H 1.257170 0.499877 0.490235 0.049 Uiso 1 1 calc R U . . .
H69B H 1.188839 0.512543 0.559699 0.049 Uiso 1 1 calc R U . . .
C70 C 1.2165(5) 0.4349(2) 0.5496(4) 0.0377(16) Uani 1 1 d . . . . .
H70A H 1.226991 0.411539 0.503344 0.045 Uiso 1 1 calc R U . . .
H70B H 1.288412 0.434718 0.599922 0.045 Uiso 1 1 calc R U . . .
C71 C 1.1181(5) 0.4162(2) 0.5806(4) 0.0329(14) Uani 1 1 d . . . . .
H71A H 1.113612 0.437163 0.631526 0.039 Uiso 1 1 calc R U . . .
H71B H 1.132901 0.380345 0.601120 0.039 Uiso 1 1 calc R U . . .
C72 C 1.0032(5) 0.4190(2) 0.5067(4) 0.0309(14) Uani 1 1 d . . . . .
H72A H 0.940447 0.409264 0.531226 0.037 Uiso 1 1 calc R U . . .
H72B H 1.003950 0.394020 0.459934 0.037 Uiso 1 1 calc R U . . .
C73 C 0.7538(4) 0.6195(2) 0.6560(3) 0.0200(11) Uani 1 1 d . . . . .
C74 C 0.8567(5) 0.6242(2) 0.7255(3) 0.0243(13) Uani 1 1 d . . . . .
C75 C 0.8549(5) 0.6531(2) 0.7995(4) 0.0264(13) Uani 1 1 d . . . . .
H75 H 0.923795 0.655726 0.847705 0.032 Uiso 1 1 calc R U . . .
C76 C 0.7566(5) 0.6784(2) 0.8059(4) 0.0278(13) Uani 1 1 d . . . . .
C77 C 0.6589(5) 0.6742(2) 0.7333(4) 0.0255(13) Uani 1 1 d . . . . .
H77 H 0.591584 0.691911 0.735249 0.031 Uiso 1 1 calc R U . . .
C78 C 0.6533(5) 0.6456(2) 0.6575(4) 0.0246(13) Uani 1 1 d . . . . .
C79 C 0.9651(5) 0.5966(2) 0.7235(4) 0.0258(13) Uani 1 1 d . . . . .
H79 H 0.949262 0.582130 0.662413 0.031 Uiso 1 1 calc R U . . .
C80 C 1.0721(5) 0.6315(2) 0.7395(4) 0.0327(15) Uani 1 1 d . . . . .
H80A H 1.053616 0.660835 0.697930 0.039 Uiso 1 1 calc R U . . .
H80B H 1.094336 0.645077 0.800772 0.039 Uiso 1 1 calc R U . . .
C81 C 1.1722(5) 0.6010(3) 0.7252(5) 0.0441(18) Uani 1 1 d . . . . .
H81A H 1.151960 0.590302 0.662243 0.053 Uiso 1 1 calc R U . . .
H81B H 1.241150 0.623103 0.737942 0.053 Uiso 1 1 calc R U . . .
C82 C 1.2004(5) 0.5539(3) 0.7840(5) 0.0456(17) Uani 1 1 d . . . . .
H82A H 1.231636 0.564652 0.846725 0.055 Uiso 1 1 calc R U . . .
H82B H 1.260352 0.533659 0.768694 0.055 Uiso 1 1 calc R U . . .
C83 C 1.0942(5) 0.5206(2) 0.7731(4) 0.0366(16) Uani 1 1 d . . . . .
H83A H 1.069384 0.505724 0.712732 0.044 Uiso 1 1 calc R U . . .
H83B H 1.113859 0.492059 0.816296 0.044 Uiso 1 1 calc R U . . .
C84 C 0.9963(5) 0.5513(2) 0.7878(4) 0.0270(13) Uani 1 1 d . . . . .
H84A H 1.019117 0.564135 0.849608 0.032 Uiso 1 1 calc R U . . .
H84B H 0.928092 0.529045 0.779095 0.032 Uiso 1 1 calc R U . . .
C85 C 0.7594(5) 0.7071(2) 0.8896(4) 0.0313(14) Uani 1 1 d . . . . .
H85 H 0.813031 0.688163 0.940403 0.038 Uiso 1 1 calc R U . . .
C86 C 0.8083(6) 0.7608(2) 0.8901(4) 0.0382(16) Uani 1 1 d . . . . .
H86A H 0.758009 0.780493 0.839812 0.046 Uiso 1 1 calc R U . . .
H86B H 0.885560 0.758463 0.881876 0.046 Uiso 1 1 calc R U . . .
C87 C 0.8179(6) 0.7890(3) 0.9772(4) 0.0463(17) Uani 1 1 d . . . . .
H87A H 0.875476 0.771585 1.026728 0.056 Uiso 1 1 calc R U . . .
H87B H 0.844933 0.824361 0.973409 0.056 Uiso 1 1 calc R U . . .
C88 C 0.7034(6) 0.7905(3) 0.9959(5) 0.0484(18) Uani 1 1 d . . . . .
H88A H 0.713443 0.806857 1.054156 0.058 Uiso 1 1 calc R U . . .
H88B H 0.648303 0.811334 0.949997 0.058 Uiso 1 1 calc R U . . .
C89 C 0.6553(7) 0.7380(3) 0.9964(5) 0.057(2) Uani 1 1 d . . . . .
H89A H 0.578790 0.740286 1.005819 0.069 Uiso 1 1 calc R U . . .
H89B H 0.706640 0.718067 1.045958 0.069 Uiso 1 1 calc R U . . .
C90 C 0.6439(6) 0.7105(3) 0.9081(5) 0.0466(18) Uani 1 1 d . . . . .
H90A H 0.613390 0.675613 0.910254 0.056 Uiso 1 1 calc R U . . .
H90B H 0.588364 0.729230 0.859121 0.056 Uiso 1 1 calc R U . . .
C91 C 0.5427(5) 0.6446(2) 0.5801(4) 0.0250(13) Uani 1 1 d . . . . .
H91 H 0.552811 0.618742 0.536539 0.030 Uiso 1 1 calc R U . . .
C92 C 0.5221(5) 0.6963(2) 0.5332(4) 0.0344(15) Uani 1 1 d . . . . .
H92A H 0.588387 0.704269 0.511545 0.041 Uiso 1 1 calc R U . . .
H92B H 0.518461 0.723022 0.576615 0.041 Uiso 1 1 calc R U . . .
C93 C 0.4116(6) 0.6982(3) 0.4550(4) 0.0420(17) Uani 1 1 d . . . . .
H93A H 0.418525 0.674629 0.407930 0.050 Uiso 1 1 calc R U . . .
H93B H 0.400412 0.733211 0.430095 0.050 Uiso 1 1 calc R U . . .
C94 C 0.3070(5) 0.6830(3) 0.4841(4) 0.0433(17) Uani 1 1 d . . . . .
H94A H 0.294538 0.708773 0.526118 0.052 Uiso 1 1 calc R U . . .
H94B H 0.237334 0.682092 0.431751 0.052 Uiso 1 1 calc R U . . .
C95 C 0.3261(5) 0.6310(2) 0.5281(4) 0.0384(16) Uani 1 1 d . . . . .
H95A H 0.330580 0.604896 0.483995 0.046 Uiso 1 1 calc R U . . .
H95B H 0.259479 0.622493 0.549081 0.046 Uiso 1 1 calc R U . . .
C96 C 0.4362(5) 0.6292(3) 0.6066(4) 0.0386(17) Uani 1 1 d . . . . .
H96A H 0.447103 0.594182 0.631305 0.046 Uiso 1 1 calc R U . . .
H96B H 0.428126 0.652592 0.653584 0.046 Uiso 1 1 calc R U . . .
C101 C 0.2726(7) 0.4511(3) 0.0330(5) 0.057(2) Uani 1 1 d . . . . .
C102 C 0.3071(6) 0.4207(3) 0.1054(5) 0.052(2) Uani 1 1 d . . . . .
H102 H 0.381118 0.405355 0.120240 0.063 Uiso 1 1 calc R U . . .
C103 C 0.2373(6) 0.4114(3) 0.1589(6) 0.060(2) Uani 1 1 d . . . . .
H103 H 0.263593 0.389275 0.208567 0.072 Uiso 1 1 calc R U . . .
C104 C 0.1324(7) 0.4334(3) 0.1407(6) 0.068(2) Uani 1 1 d . . . . .
H104 H 0.085598 0.427835 0.178158 0.082 Uiso 1 1 calc R U . . .
C105 C 0.0947(7) 0.4642(3) 0.0670(6) 0.069(2) Uani 1 1 d . . . . .
H105 H 0.020228 0.479099 0.052577 0.083 Uiso 1 1 calc R U . . .
C106 C 0.1638(7) 0.4736(3) 0.0138(5) 0.067(2) Uani 1 1 d . . . . .
H106 H 0.137196 0.495450 -0.036173 0.081 Uiso 1 1 calc R U . . .
C107 C 0.3484(8) 0.4603(4) -0.0233(6) 0.107(4) Uani 1 1 d . . . . .
H10C H 0.409818 0.484122 0.006825 0.160 Uiso 1 1 calc R U . . .
H10D H 0.302995 0.474934 -0.080197 0.160 Uiso 1 1 calc R U . . .
H10E H 0.382391 0.427857 -0.033802 0.160 Uiso 1 1 calc R U . . .
C111 C 0.7417(5) 0.1686(3) 1.0167(4) 0.092(4) Uani 1 1 d G . . . .
C112 C 0.7933(6) 0.2160(2) 1.0171(4) 0.090(3) Uani 1 1 d G . . . .
H112 H 0.765065 0.245030 1.039989 0.109 Uiso 1 1 calc R U . . .
C113 C 0.8862(6) 0.2209(2) 0.9839(4) 0.094(3) Uani 1 1 d G . . . .
H113 H 0.921430 0.253304 0.984173 0.113 Uiso 1 1 calc R U . . .
C114 C 0.9274(4) 0.1784(3) 0.9504(4) 0.085(3) Uani 1 1 d G . . . .
H114 H 0.990913 0.181752 0.927731 0.103 Uiso 1 1 calc R U . . .
C115 C 0.8758(5) 0.1310(2) 0.9500(3) 0.080(3) Uani 1 1 d G . . . .
H115 H 0.904033 0.101925 0.927105 0.096 Uiso 1 1 calc R U . . .
C116 C 0.7829(5) 0.1261(2) 0.9832(4) 0.078(3) Uani 1 1 d G . . . .
H116 H 0.747668 0.093650 0.982921 0.093 Uiso 1 1 calc R U . . .
C117 C 0.6410(10) 0.1624(5) 1.0490(9) 0.178(8) Uani 1 1 d . . . . .
H11C H 0.570526 0.162374 0.998541 0.267 Uiso 1 1 calc R U . . .
H11D H 0.638381 0.190785 1.088857 0.267 Uiso 1 1 calc R U . . .
H11E H 0.647250 0.130019 1.081258 0.267 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'
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
O1 Sn1 O4 95.74(14) . . ?
O1 Sn1 O3 95.82(14) . . ?
O4 Sn1 O3 69.65(12) . . ?
O2 Sn2 O3 96.44(14) . . ?
O2 Sn2 O4 96.45(14) . . ?
O3 Sn2 O4 69.42(13) . . ?
C1 O1 Sn1 117.4(3) . . ?
C25 O2 Sn2 119.4(3) . . ?
C49 O3 Sn2 122.2(3) . . ?
C49 O3 Sn1 126.2(3) . . ?
Sn2 O3 Sn1 110.38(15) . . ?
C73 O4 Sn1 124.1(3) . . ?
C73 O4 Sn2 124.7(3) . . ?
Sn1 O4 Sn2 110.54(15) . . ?
O1 C1 C2 120.1(5) . . ?
O1 C1 C6 120.0(5) . . ?
C2 C1 C6 120.0(5) . . ?
C3 C2 C1 117.5(5) . . ?
C3 C2 C7 119.5(5) . . ?
C1 C2 C7 122.9(5) . . ?
C4 C3 C2 124.2(5) . . ?
C4 C3 H3 117.9 . . ?
C2 C3 H3 117.9 . . ?
C3 C4 C5 117.1(5) . . ?
C3 C4 C13 120.5(5) . . ?
C5 C4 C13 122.2(5) . . ?
C4 C5 C6 122.5(5) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 118.8(5) . . ?
C5 C6 C19 118.9(5) . . ?
C1 C6 C19 122.2(5) . . ?
C2 C7 C8 110.8(5) . . ?
C2 C7 C12 111.1(5) . . ?
C8 C7 C12 110.0(5) . . ?
C2 C7 H7 108.2 . . ?
C8 C7 H7 108.2 . . ?
C12 C7 H7 108.2 . . ?
C7 C8 C9 112.1(5) . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 111.0(6) . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C11 110.6(5) . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 110.2(5) . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C7 112.6(5) . . ?
C11 C12 H12A 109.1 . . ?
C7 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C7 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C4 C13 C14 115.2(5) . . ?
C4 C13 C18 111.5(5) . . ?
C14 C13 C18 109.7(5) . . ?
C4 C13 H13 106.7 . . ?
C14 C13 H13 106.7 . . ?
C18 C13 H13 106.7 . . ?
C13 C14 C15 110.6(5) . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C14 111.3(5) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C15 111.5(5) . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 111.9(5) . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C13 111.8(5) . . ?
C17 C18 H18A 109.2 . . ?
C13 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C13 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C24 C19 C6 112.9(5) . . ?
C24 C19 C20 110.4(4) . . ?
C6 C19 C20 109.0(5) . . ?
C24 C19 H19 108.1 . . ?
C6 C19 H19 108.1 . . ?
C20 C19 H19 108.1 . . ?
C21 C20 C19 113.5(5) . . ?
C21 C20 H20A 108.9 . . ?
C19 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C22 C21 C20 110.2(5) . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C23 110.1(5) . . ?
C21 C22 H22A 109.6 . . ?
C23 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C23 C22 H22B 109.6 . . ?
H22A C22 H22B 108.2 . . ?
C22 C23 C24 111.9(5) . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 C19 111.8(5) . . ?
C23 C24 H24A 109.2 . . ?
C19 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C19 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
O2 C25 C26 120.2(5) . . ?
O2 C25 C30 120.1(5) . . ?
C26 C25 C30 119.7(5) . . ?
C27 C26 C25 118.2(5) . . ?
C27 C26 C31 117.0(5) . . ?
C25 C26 C31 124.7(5) . . ?
C28 C27 C26 123.6(6) . . ?
C28 C27 H27 118.2 . . ?
C26 C27 H27 118.2 . . ?
C27 C28 C29 116.5(5) . . ?
C27 C28 C37 120.6(5) . . ?
C29 C28 C37 122.7(5) . . ?
C30 C29 C28 123.1(6) . . ?
C30 C29 H29 118.4 . . ?
C28 C29 H29 118.4 . . ?
C29 C30 C25 118.8(6) . . ?
C29 C30 C43 118.4(5) . . ?
C25 C30 C43 122.6(5) . . ?
C26 C31 C32 110.0(5) . . ?
C26 C31 C36 113.0(5) . . ?
C32 C31 C36 110.3(5) . . ?
C26 C31 H31 107.8 . . ?
C32 C31 H31 107.8 . . ?
C36 C31 H31 107.8 . . ?
C33 C32 C31 113.1(5) . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.8 . . ?
C32 C33 C34 111.3(5) . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 C35 110.2(5) . . ?
C33 C34 H34A 109.6 . . ?
C35 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
C35 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 C34 111.2(5) . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 C31 112.6(5) . . ?
C35 C36 H36A 109.1 . . ?
C31 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C31 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C28 C37 C38 112.5(5) . . ?
C28 C37 C42 113.8(5) . . ?
C38 C37 C42 109.3(4) . . ?
C28 C37 H37 106.9 . . ?
C38 C37 H37 106.9 . . ?
C42 C37 H37 106.9 . . ?
C37 C38 C39 112.3(5) . . ?
C37 C38 H38A 109.2 . . ?
C39 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
C39 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C40 C39 C38 110.5(5) . . ?
C40 C39 H39A 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C41 C40 C39 111.7(5) . . ?
C41 C40 H40A 109.3 . . ?
C39 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 107.9 . . ?
C40 C41 C42 111.8(5) . . ?
C40 C41 H41A 109.2 . . ?
C42 C41 H41A 109.2 . . ?
C40 C41 H41B 109.2 . . ?
C42 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C41 C42 C37 111.5(5) . . ?
C41 C42 H42A 109.3 . . ?
C37 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
C37 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C30 C43 C44 111.3(5) . . ?
C30 C43 C48 113.2(5) . . ?
C44 C43 C48 108.6(5) . . ?
C30 C43 H43 107.8 . . ?
C44 C43 H43 107.8 . . ?
C48 C43 H43 107.8 . . ?
C45 C44 C43 113.7(5) . . ?
C45 C44 H44A 108.8 . . ?
C43 C44 H44A 108.8 . . ?
C45 C44 H44B 108.8 . . ?
C43 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C44 C45 C46 111.6(6) . . ?
C44 C45 H45A 109.3 . . ?
C46 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
C46 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C47 C46 C45 110.4(5) . . ?
C47 C46 H46A 109.6 . . ?
C45 C46 H46A 109.6 . . ?
C47 C46 H46B 109.6 . . ?
C45 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C46 C47 C48 112.1(5) . . ?
C46 C47 H47A 109.2 . . ?
C48 C47 H47A 109.2 . . ?
C46 C47 H47B 109.2 . . ?
C48 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 C43 112.2(5) . . ?
C47 C48 H48A 109.2 . . ?
C43 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
C43 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
O3 C49 C54 119.3(4) . . ?
O3 C49 C50 119.5(5) . . ?
C54 C49 C50 121.3(5) . . ?
C51 C50 C49 117.8(5) . . ?
C51 C50 C55 119.8(5) . . ?
C49 C50 C55 122.4(5) . . ?
C52 C51 C50 123.0(5) . . ?
C52 C51 H51 118.5 . . ?
C50 C51 H51 118.5 . . ?
C53 C52 C51 117.6(5) . . ?
C53 C52 C61 119.2(5) . . ?
C51 C52 C61 123.1(5) . . ?
C52 C53 C54 123.0(6) . . ?
C52 C53 H53 118.5 . . ?
C54 C53 H53 118.5 . . ?
C53 C54 C49 117.3(5) . . ?
C53 C54 C67 119.0(5) . . ?
C49 C54 C67 123.6(5) . . ?
C50 C55 C56 113.7(4) . . ?
C50 C55 C60 111.0(4) . . ?
C56 C55 C60 109.8(4) . . ?
C50 C55 H55 107.4 . . ?
C56 C55 H55 107.4 . . ?
C60 C55 H55 107.4 . . ?
C57 C56 C55 112.1(5) . . ?
C57 C56 H56A 109.2 . . ?
C55 C56 H56A 109.2 . . ?
C57 C56 H56B 109.2 . . ?
C55 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
C56 C57 C58 111.8(5) . . ?
C56 C57 H57A 109.3 . . ?
C58 C57 H57A 109.3 . . ?
C56 C57 H57B 109.3 . . ?
C58 C57 H57B 109.3 . . ?
H57A C57 H57B 107.9 . . ?
C59 C58 C57 110.8(5) . . ?
C59 C58 H58A 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 108.1 . . ?
C58 C59 C60 110.9(5) . . ?
C58 C59 H59A 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 108.0 . . ?
C59 C60 C55 111.7(5) . . ?
C59 C60 H60A 109.3 . . ?
C55 C60 H60A 109.3 . . ?
C59 C60 H60B 109.3 . . ?
C55 C60 H60B 109.3 . . ?
H60A C60 H60B 107.9 . . ?
C66 C61 C62 108.3(5) . . ?
C66 C61 C52 115.6(5) . . ?
C62 C61 C52 110.9(5) . . ?
C66 C61 H61 107.2 . . ?
C62 C61 H61 107.2 . . ?
C52 C61 H61 107.2 . . ?
C61 C62 C63 110.9(6) . . ?
C61 C62 H62A 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 108.0 . . ?
C64 C63 C62 111.3(7) . . ?
C64 C63 H63A 109.4 . . ?
C62 C63 H63A 109.4 . . ?
C64 C63 H63B 109.4 . . ?
C62 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
C65 C64 C63 112.8(6) . . ?
C65 C64 H64A 109.0 . . ?
C63 C64 H64A 109.0 . . ?
C65 C64 H64B 109.0 . . ?
C63 C64 H64B 109.0 . . ?
H64A C64 H64B 107.8 . . ?
C64 C65 C66 111.2(6) . . ?
C64 C65 H65A 109.4 . . ?
C66 C65 H65A 109.4 . . ?
C64 C65 H65B 109.4 . . ?
C66 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C61 C66 C65 112.3(5) . . ?
C61 C66 H66A 109.2 . . ?
C65 C66 H66A 109.2 . . ?
C61 C66 H66B 109.2 . . ?
C65 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
C54 C67 C68 113.3(5) . . ?
C54 C67 C72 110.5(5) . . ?
C68 C67 C72 110.2(5) . . ?
C54 C67 H67 107.6 . . ?
C68 C67 H67 107.6 . . ?
C72 C67 H67 107.6 . . ?
C69 C68 C67 111.7(5) . . ?
C69 C68 H68A 109.3 . . ?
C67 C68 H68A 109.3 . . ?
C69 C68 H68B 109.3 . . ?
C67 C68 H68B 109.3 . . ?
H68A C68 H68B 107.9 . . ?
C70 C69 C68 111.6(5) . . ?
C70 C69 H69A 109.3 . . ?
C68 C69 H69A 109.3 . . ?
C70 C69 H69B 109.3 . . ?
C68 C69 H69B 109.3 . . ?
H69A C69 H69B 108.0 . . ?
C71 C70 C69 110.7(5) . . ?
C71 C70 H70A 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 108.1 . . ?
C70 C71 C72 111.6(5) . . ?
C70 C71 H71A 109.3 . . ?
C72 C71 H71A 109.3 . . ?
C70 C71 H71B 109.3 . . ?
C72 C71 H71B 109.3 . . ?
H71A C71 H71B 108.0 . . ?
C71 C72 C67 113.2(5) . . ?
C71 C72 H72A 108.9 . . ?
C67 C72 H72A 108.9 . . ?
C71 C72 H72B 108.9 . . ?
C67 C72 H72B 108.9 . . ?
H72A C72 H72B 107.8 . . ?
O4 C73 C74 119.2(5) . . ?
O4 C73 C78 119.4(4) . . ?
C74 C73 C78 121.3(5) . . ?
C75 C74 C73 117.9(5) . . ?
C75 C74 C79 120.7(5) . . ?
C73 C74 C79 121.3(5) . . ?
C76 C75 C74 123.1(5) . . ?
C76 C75 H75 118.4 . . ?
C74 C75 H75 118.4 . . ?
C77 C76 C75 116.4(5) . . ?
C77 C76 C85 123.3(5) . . ?
C75 C76 C85 120.3(5) . . ?
C76 C77 C78 124.0(6) . . ?
C76 C77 H77 118.0 . . ?
C78 C77 H77 118.0 . . ?
C77 C78 C73 117.2(5) . . ?
C77 C78 C91 120.0(5) . . ?
C73 C78 C91 122.7(5) . . ?
C74 C79 C84 113.5(5) . . ?
C74 C79 C80 114.2(5) . . ?
C84 C79 C80 108.7(4) . . ?
C74 C79 H79 106.7 . . ?
C84 C79 H79 106.7 . . ?
C80 C79 H79 106.7 . . ?
C81 C80 C79 109.6(5) . . ?
C81 C80 H80A 109.7 . . ?
C79 C80 H80A 109.7 . . ?
C81 C80 H80B 109.7 . . ?
C79 C80 H80B 109.7 . . ?
H80A C80 H80B 108.2 . . ?
C82 C81 C80 112.1(5) . . ?
C82 C81 H81A 109.2 . . ?
C80 C81 H81A 109.2 . . ?
C82 C81 H81B 109.2 . . ?
C80 C81 H81B 109.2 . . ?
H81A C81 H81B 107.9 . . ?
C81 C82 C83 111.6(5) . . ?
C81 C82 H82A 109.3 . . ?
C83 C82 H82A 109.3 . . ?
C81 C82 H82B 109.3 . . ?
C83 C82 H82B 109.3 . . ?
H82A C82 H82B 108.0 . . ?
C84 C83 C82 111.1(5) . . ?
C84 C83 H83A 109.4 . . ?
C82 C83 H83A 109.4 . . ?
C84 C83 H83B 109.4 . . ?
C82 C83 H83B 109.4 . . ?
H83A C83 H83B 108.0 . . ?
C83 C84 C79 111.0(5) . . ?
C83 C84 H84A 109.4 . . ?
C79 C84 H84A 109.4 . . ?
C83 C84 H84B 109.4 . . ?
C79 C84 H84B 109.4 . . ?
H84A C84 H84B 108.0 . . ?
C76 C85 C90 114.8(5) . . ?
C76 C85 C86 111.5(5) . . ?
C90 C85 C86 109.2(5) . . ?
C76 C85 H85 107.0 . . ?
C90 C85 H85 107.0 . . ?
C86 C85 H85 107.0 . . ?
C85 C86 C87 111.8(5) . . ?
C85 C86 H86A 109.3 . . ?
C87 C86 H86A 109.3 . . ?
C85 C86 H86B 109.3 . . ?
C87 C86 H86B 109.3 . . ?
H86A C86 H86B 107.9 . . ?
C88 C87 C86 111.3(5) . . ?
C88 C87 H87A 109.4 . . ?
C86 C87 H87A 109.4 . . ?
C88 C87 H87B 109.4 . . ?
C86 C87 H87B 109.4 . . ?
H87A C87 H87B 108.0 . . ?
C89 C88 C87 111.4(6) . . ?
C89 C88 H88A 109.4 . . ?
C87 C88 H88A 109.4 . . ?
C89 C88 H88B 109.4 . . ?
C87 C88 H88B 109.4 . . ?
H88A C88 H88B 108.0 . . ?
C88 C89 C90 110.6(6) . . ?
C88 C89 H89A 109.5 . . ?
C90 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C90 C89 H89B 109.5 . . ?
H89A C89 H89B 108.1 . . ?
C85 C90 C89 111.5(6) . . ?
C85 C90 H90A 109.3 . . ?
C89 C90 H90A 109.3 . . ?
C85 C90 H90B 109.3 . . ?
C89 C90 H90B 109.3 . . ?
H90A C90 H90B 108.0 . . ?
C78 C91 C92 110.5(5) . . ?
C78 C91 C96 113.6(5) . . ?
C92 C91 C96 109.8(5) . . ?
C78 C91 H91 107.6 . . ?
C92 C91 H91 107.6 . . ?
C96 C91 H91 107.6 . . ?
C91 C92 C93 113.3(5) . . ?
C91 C92 H92A 108.9 . . ?
C93 C92 H92A 108.9 . . ?
C91 C92 H92B 108.9 . . ?
C93 C92 H92B 108.9 . . ?
H92A C92 H92B 107.7 . . ?
C92 C93 C94 111.0(5) . . ?
C92 C93 H93A 109.4 . . ?
C94 C93 H93A 109.4 . . ?
C92 C93 H93B 109.4 . . ?
C94 C93 H93B 109.4 . . ?
H93A C93 H93B 108.0 . . ?
C95 C94 C93 110.2(5) . . ?
C95 C94 H94A 109.6 . . ?
C93 C94 H94A 109.6 . . ?
C95 C94 H94B 109.6 . . ?
C93 C94 H94B 109.6 . . ?
H94A C94 H94B 108.1 . . ?
C94 C95 C96 112.0(5) . . ?
C94 C95 H95A 109.2 . . ?
C96 C95 H95A 109.2 . . ?
C94 C95 H95B 109.2 . . ?
C96 C95 H95B 109.2 . . ?
H95A C95 H95B 107.9 . . ?
C95 C96 C91 112.2(5) . . ?
C95 C96 H96A 109.2 . . ?
C91 C96 H96A 109.2 . . ?
C95 C96 H96B 109.2 . . ?
C91 C96 H96B 109.2 . . ?
H96A C96 H96B 107.9 . . ?
C102 C101 C106 117.6(8) . . ?
C102 C101 C107 120.9(7) . . ?
C106 C101 C107 121.6(8) . . ?
C101 C102 C103 121.9(7) . . ?
C101 C102 H102 119.1 . . ?
C103 C102 H102 119.1 . . ?
C104 C103 C102 120.6(8) . . ?
C104 C103 H103 119.7 . . ?
C102 C103 H103 119.7 . . ?
C103 C104 C105 118.8(9) . . ?
C103 C104 H104 120.6 . . ?
C105 C104 H104 120.6 . . ?
C104 C105 C106 120.8(8) . . ?
C104 C105 H105 119.6 . . ?
C106 C105 H105 119.6 . . ?
C105 C106 C101 120.4(8) . . ?
C105 C106 H106 119.8 . . ?
C101 C106 H106 119.8 . . ?
C101 C107 H10C 109.5 . . ?
C101 C107 H10D 109.5 . . ?
H10C C107 H10D 109.5 . . ?
C101 C107 H10E 109.5 . . ?
H10C C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
C112 C111 C116 120.0 . . ?
C112 C111 C117 121.3(8) . . ?
C116 C111 C117 118.7(8) . . ?
C113 C112 C111 120.0 . . ?
C113 C112 H112 120.0 . . ?
C111 C112 H112 120.0 . . ?
C112 C113 C114 120.0 . . ?
C112 C113 H113 120.0 . . ?
C114 C113 H113 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H114 120.0 . . ?
C113 C114 H114 120.0 . . ?
C114 C115 C116 120.0 . . ?
C114 C115 H115 120.0 . . ?
C116 C115 H115 120.0 . . ?
C115 C116 C111 120.0 . . ?
C115 C116 H116 120.0 . . ?
C111 C116 H116 120.0 . . ?
C111 C117 H11C 109.5 . . ?
C111 C117 H11D 109.5 . . ?
H11C C117 H11D 109.5 . . ?
C111 C117 H11E 109.5 . . ?
H11C C117 H11E 109.5 . . ?
H11D C117 H11E 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 O1 2.035(4) . ?
Sn1 O4 2.166(4) . ?
Sn1 O3 2.199(4) . ?
Sn2 O2 2.024(4) . ?
Sn2 O3 2.174(3) . ?
Sn2 O4 2.203(4) . ?
O1 C1 1.389(6) . ?
O2 C25 1.384(7) . ?
O3 C49 1.395(6) . ?
O4 C73 1.394(6) . ?
C1 C2 1.414(7) . ?
C1 C6 1.418(7) . ?
C2 C3 1.405(7) . ?
C2 C7 1.514(7) . ?
C3 C4 1.376(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(8) . ?
C4 C13 1.516(7) . ?
C5 C6 1.403(7) . ?
C5 H5 0.9500 . ?
C6 C19 1.529(8) . ?
C7 C8 1.534(8) . ?
C7 C12 1.539(7) . ?
C7 H7 1.0000 . ?
C8 C9 1.539(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.511(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.523(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.533(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.527(7) . ?
C13 C18 1.533(7) . ?
C13 H13 1.0000 . ?
C14 C15 1.536(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.531(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.513(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.525(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.528(7) . ?
C19 C20 1.535(7) . ?
C19 H19 1.0000 . ?
C20 C21 1.527(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.520(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.522(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.526(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.406(8) . ?
C25 C30 1.415(8) . ?
C26 C27 1.401(8) . ?
C26 C31 1.517(8) . ?
C27 C28 1.382(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(8) . ?
C28 C37 1.515(8) . ?
C29 C30 1.387(8) . ?
C29 H29 0.9500 . ?
C30 C43 1.501(8) . ?
C31 C32 1.536(7) . ?
C31 C36 1.537(8) . ?
C31 H31 1.0000 . ?
C32 C33 1.511(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.526(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.534(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.517(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.517(7) . ?
C37 C42 1.533(8) . ?
C37 H37 1.0000 . ?
C38 C39 1.531(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.524(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.512(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.521(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.536(8) . ?
C43 C48 1.538(8) . ?
C43 H43 1.0000 . ?
C44 C45 1.497(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.528(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.513(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.523(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C54 1.406(7) . ?
C49 C50 1.407(7) . ?
C50 C51 1.384(7) . ?
C50 C55 1.520(7) . ?
C51 C52 1.382(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.382(8) . ?
C52 C61 1.528(8) . ?
C53 C54 1.395(7) . ?
C53 H53 0.9500 . ?
C54 C67 1.530(7) . ?
C55 C56 1.528(7) . ?
C55 C60 1.536(8) . ?
C55 H55 1.0000 . ?
C56 C57 1.509(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.526(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.517(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.524(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C66 1.509(8) . ?
C61 C62 1.523(8) . ?
C61 H61 1.0000 . ?
C62 C63 1.533(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.498(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.489(9) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.529(8) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.535(8) . ?
C67 C72 1.542(8) . ?
C67 H67 1.0000 . ?
C68 C69 1.530(8) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.524(8) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.508(8) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.530(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.400(7) . ?
C73 C78 1.409(7) . ?
C74 C75 1.398(7) . ?
C74 C79 1.515(7) . ?
C75 C76 1.398(8) . ?
C75 H75 0.9500 . ?
C76 C77 1.385(8) . ?
C76 C85 1.515(8) . ?
C77 C78 1.397(8) . ?
C77 H77 0.9500 . ?
C78 C91 1.523(8) . ?
C79 C84 1.532(7) . ?
C79 C80 1.550(7) . ?
C79 H79 1.0000 . ?
C80 C81 1.531(8) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.518(9) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.527(8) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.513(8) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C90 1.524(9) . ?
C85 C86 1.524(8) . ?
C85 H85 1.0000 . ?
C86 C87 1.536(8) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.512(9) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.493(9) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.540(9) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.525(8) . ?
C91 C96 1.533(8) . ?
C91 H91 1.0000 . ?
C92 C93 1.529(8) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.532(9) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.515(9) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.528(8) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C101 C102 1.352(10) . ?
C101 C106 1.396(10) . ?
C101 C107 1.485(11) . ?
C102 C103 1.390(10) . ?
C102 H102 0.9500 . ?
C103 C104 1.352(10) . ?
C103 H103 0.9500 . ?
C104 C105 1.375(11) . ?
C104 H104 0.9500 . ?
C105 C106 1.382(11) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 H10C 0.9800 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C111 C117 1.474(10) . ?
C112 C113 1.3900 . ?
C112 H112 0.9500 . ?
C113 C114 1.3900 . ?
C113 H113 0.9500 . ?
C114 C115 1.3900 . ?
C114 H114 0.9500 . ?
C115 C116 1.3900 . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 H11C 0.9800 . ?
C117 H11D 0.9800 . ?
C117 H11E 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
Sn1 O1 C1 C2 96.9(5) . . . . ?
Sn1 O1 C1 C6 -83.3(6) . . . . ?
O1 C1 C2 C3 179.6(5) . . . . ?
C6 C1 C2 C3 -0.2(8) . . . . ?
O1 C1 C2 C7 -4.4(8) . . . . ?
C6 C1 C2 C7 175.8(5) . . . . ?
C1 C2 C3 C4 -0.2(9) . . . . ?
C7 C2 C3 C4 -176.3(5) . . . . ?
C2 C3 C4 C5 0.0(9) . . . . ?
C2 C3 C4 C13 175.4(5) . . . . ?
C3 C4 C5 C6 0.6(9) . . . . ?
C13 C4 C5 C6 -174.7(5) . . . . ?
C4 C5 C6 C1 -1.0(9) . . . . ?
C4 C5 C6 C19 173.8(5) . . . . ?
O1 C1 C6 C5 -179.1(5) . . . . ?
C2 C1 C6 C5 0.8(8) . . . . ?
O1 C1 C6 C19 6.3(8) . . . . ?
C2 C1 C6 C19 -173.8(5) . . . . ?
C3 C2 C7 C8 63.8(7) . . . . ?
C1 C2 C7 C8 -112.1(6) . . . . ?
C3 C2 C7 C12 -58.9(7) . . . . ?
C1 C2 C7 C12 125.2(6) . . . . ?
C2 C7 C8 C9 -176.0(5) . . . . ?
C12 C7 C8 C9 -52.6(7) . . . . ?
C7 C8 C9 C10 56.0(8) . . . . ?
C8 C9 C10 C11 -58.1(7) . . . . ?
C9 C10 C11 C12 57.9(7) . . . . ?
C10 C11 C12 C7 -56.2(7) . . . . ?
C2 C7 C12 C11 176.4(5) . . . . ?
C8 C7 C12 C11 53.3(7) . . . . ?
C3 C4 C13 C14 129.0(6) . . . . ?
C5 C4 C13 C14 -55.9(7) . . . . ?
C3 C4 C13 C18 -105.2(6) . . . . ?
C5 C4 C13 C18 69.9(7) . . . . ?
C4 C13 C14 C15 -175.7(5) . . . . ?
C18 C13 C14 C15 57.6(6) . . . . ?
C13 C14 C15 C16 -57.0(7) . . . . ?
C14 C15 C16 C17 54.4(7) . . . . ?
C15 C16 C17 C18 -53.2(7) . . . . ?
C16 C17 C18 C13 54.8(7) . . . . ?
C4 C13 C18 C17 174.6(5) . . . . ?
C14 C13 C18 C17 -56.6(6) . . . . ?
C5 C6 C19 C24 53.9(7) . . . . ?
C1 C6 C19 C24 -131.5(6) . . . . ?
C5 C6 C19 C20 -69.1(6) . . . . ?
C1 C6 C19 C20 105.5(6) . . . . ?
C24 C19 C20 C21 52.5(6) . . . . ?
C6 C19 C20 C21 177.0(5) . . . . ?
C19 C20 C21 C22 -55.5(7) . . . . ?
C20 C21 C22 C23 56.8(6) . . . . ?
C21 C22 C23 C24 -58.0(6) . . . . ?
C22 C23 C24 C19 55.8(6) . . . . ?
C6 C19 C24 C23 -174.0(5) . . . . ?
C20 C19 C24 C23 -51.7(6) . . . . ?
Sn2 O2 C25 C26 80.1(6) . . . . ?
Sn2 O2 C25 C30 -100.4(5) . . . . ?
O2 C25 C26 C27 177.1(5) . . . . ?
C30 C25 C26 C27 -2.5(8) . . . . ?
O2 C25 C26 C31 -6.8(9) . . . . ?
C30 C25 C26 C31 173.7(5) . . . . ?
C25 C26 C27 C28 1.7(9) . . . . ?
C31 C26 C27 C28 -174.7(5) . . . . ?
C26 C27 C28 C29 -0.1(9) . . . . ?
C26 C27 C28 C37 176.1(5) . . . . ?
C27 C28 C29 C30 -0.8(9) . . . . ?
C37 C28 C29 C30 -177.0(5) . . . . ?
C28 C29 C30 C25 0.1(9) . . . . ?
C28 C29 C30 C43 175.0(6) . . . . ?
O2 C25 C30 C29 -177.9(5) . . . . ?
C26 C25 C30 C29 1.6(9) . . . . ?
O2 C25 C30 C43 7.3(8) . . . . ?
C26 C25 C30 C43 -173.1(5) . . . . ?
C27 C26 C31 C32 68.6(6) . . . . ?
C25 C26 C31 C32 -107.6(6) . . . . ?
C27 C26 C31 C36 -55.1(7) . . . . ?
C25 C26 C31 C36 128.7(6) . . . . ?
C26 C31 C32 C33 -177.4(5) . . . . ?
C36 C31 C32 C33 -52.1(7) . . . . ?
C31 C32 C33 C34 55.2(7) . . . . ?
C32 C33 C34 C35 -56.5(7) . . . . ?
C33 C34 C35 C36 56.8(7) . . . . ?
C34 C35 C36 C31 -55.6(7) . . . . ?
C26 C31 C36 C35 175.8(5) . . . . ?
C32 C31 C36 C35 52.2(7) . . . . ?
C27 C28 C37 C38 -107.3(6) . . . . ?
C29 C28 C37 C38 68.6(7) . . . . ?
C27 C28 C37 C42 127.6(6) . . . . ?
C29 C28 C37 C42 -56.4(8) . . . . ?
C28 C37 C38 C39 175.7(5) . . . . ?
C42 C37 C38 C39 -56.9(6) . . . . ?
C37 C38 C39 C40 56.1(7) . . . . ?
C38 C39 C40 C41 -53.9(7) . . . . ?
C39 C40 C41 C42 54.2(7) . . . . ?
C40 C41 C42 C37 -55.6(7) . . . . ?
C28 C37 C42 C41 -177.2(5) . . . . ?
C38 C37 C42 C41 56.1(7) . . . . ?
C29 C30 C43 C44 -66.1(7) . . . . ?
C25 C30 C43 C44 108.7(6) . . . . ?
C29 C30 C43 C48 56.6(7) . . . . ?
C25 C30 C43 C48 -128.6(6) . . . . ?
C30 C43 C44 C45 179.5(5) . . . . ?
C48 C43 C44 C45 54.2(7) . . . . ?
C43 C44 C45 C46 -55.6(8) . . . . ?
C44 C45 C46 C47 54.5(8) . . . . ?
C45 C46 C47 C48 -55.0(7) . . . . ?
C46 C47 C48 C43 56.1(7) . . . . ?
C30 C43 C48 C47 -177.8(5) . . . . ?
C44 C43 C48 C47 -53.6(7) . . . . ?
Sn2 O3 C49 C54 -73.4(5) . . . . ?
Sn1 O3 C49 C54 120.0(5) . . . . ?
Sn2 O3 C49 C50 105.0(5) . . . . ?
Sn1 O3 C49 C50 -61.5(6) . . . . ?
O3 C49 C50 C51 179.9(5) . . . . ?
C54 C49 C50 C51 -1.8(8) . . . . ?
O3 C49 C50 C55 1.9(8) . . . . ?
C54 C49 C50 C55 -179.7(5) . . . . ?
C49 C50 C51 C52 0.1(8) . . . . ?
C55 C50 C51 C52 178.1(5) . . . . ?
C50 C51 C52 C53 0.9(9) . . . . ?
C50 C51 C52 C61 178.5(5) . . . . ?
C51 C52 C53 C54 -0.3(9) . . . . ?
C61 C52 C53 C54 -178.0(5) . . . . ?
C52 C53 C54 C49 -1.2(9) . . . . ?
C52 C53 C54 C67 176.1(5) . . . . ?
O3 C49 C54 C53 -179.4(5) . . . . ?
C50 C49 C54 C53 2.3(8) . . . . ?
O3 C49 C54 C67 3.5(8) . . . . ?
C50 C49 C54 C67 -174.9(5) . . . . ?
C51 C50 C55 C56 61.2(7) . . . . ?
C49 C50 C55 C56 -120.9(6) . . . . ?
C51 C50 C55 C60 -63.2(7) . . . . ?
C49 C50 C55 C60 114.7(6) . . . . ?
C50 C55 C56 C57 -179.8(5) . . . . ?
C60 C55 C56 C57 -54.8(6) . . . . ?
C55 C56 C57 C58 55.4(7) . . . . ?
C56 C57 C58 C59 -55.3(7) . . . . ?
C57 C58 C59 C60 55.7(7) . . . . ?
C58 C59 C60 C55 -56.6(7) . . . . ?
C50 C55 C60 C59 -178.1(5) . . . . ?
C56 C55 C60 C59 55.4(6) . . . . ?
C53 C52 C61 C66 160.0(6) . . . . ?
C51 C52 C61 C66 -17.5(8) . . . . ?
C53 C52 C61 C62 -76.3(7) . . . . ?
C51 C52 C61 C62 106.2(7) . . . . ?
C66 C61 C62 C63 -58.0(8) . . . . ?
C52 C61 C62 C63 174.2(6) . . . . ?
C61 C62 C63 C64 56.3(10) . . . . ?
C62 C63 C64 C65 -53.3(10) . . . . ?
C63 C64 C65 C66 52.4(9) . . . . ?
C62 C61 C66 C65 58.0(8) . . . . ?
C52 C61 C66 C65 -177.0(5) . . . . ?
C64 C65 C66 C61 -55.6(8) . . . . ?
C53 C54 C67 C68 63.1(7) . . . . ?
C49 C54 C67 C68 -119.7(6) . . . . ?
C53 C54 C67 C72 -61.0(7) . . . . ?
C49 C54 C67 C72 116.1(6) . . . . ?
C54 C67 C68 C69 -177.2(5) . . . . ?
C72 C67 C68 C69 -52.9(6) . . . . ?
C67 C68 C69 C70 56.5(7) . . . . ?
C68 C69 C70 C71 -57.1(7) . . . . ?
C69 C70 C71 C72 55.3(7) . . . . ?
C70 C71 C72 C67 -53.9(7) . . . . ?
C54 C67 C72 C71 177.8(5) . . . . ?
C68 C67 C72 C71 51.9(7) . . . . ?
Sn1 O4 C73 C74 -106.2(5) . . . . ?
Sn2 O4 C73 C74 63.3(6) . . . . ?
Sn1 O4 C73 C78 74.0(6) . . . . ?
Sn2 O4 C73 C78 -116.6(5) . . . . ?
O4 C73 C74 C75 -175.8(5) . . . . ?
C78 C73 C74 C75 4.1(8) . . . . ?
O4 C73 C74 C79 0.7(8) . . . . ?
C78 C73 C74 C79 -179.4(5) . . . . ?
C73 C74 C75 C76 -1.8(9) . . . . ?
C79 C74 C75 C76 -178.3(5) . . . . ?
C74 C75 C76 C77 -1.1(9) . . . . ?
C74 C75 C76 C85 177.3(5) . . . . ?
C75 C76 C77 C78 1.9(9) . . . . ?
C85 C76 C77 C78 -176.5(6) . . . . ?
C76 C77 C78 C73 0.2(9) . . . . ?
C76 C77 C78 C91 -178.3(5) . . . . ?
O4 C73 C78 C77 176.5(5) . . . . ?
C74 C73 C78 C77 -3.3(8) . . . . ?
O4 C73 C78 C91 -4.9(8) . . . . ?
C74 C73 C78 C91 175.2(5) . . . . ?
C75 C74 C79 C84 69.4(7) . . . . ?
C73 C74 C79 C84 -107.0(6) . . . . ?
C75 C74 C79 C80 -55.9(7) . . . . ?
C73 C74 C79 C80 127.6(6) . . . . ?
C74 C79 C80 C81 -173.4(5) . . . . ?
C84 C79 C80 C81 58.8(6) . . . . ?
C79 C80 C81 C82 -56.5(7) . . . . ?
C80 C81 C82 C83 53.8(7) . . . . ?
C81 C82 C83 C84 -53.9(7) . . . . ?
C82 C83 C84 C79 57.8(7) . . . . ?
C74 C79 C84 C83 171.5(5) . . . . ?
C80 C79 C84 C83 -60.3(6) . . . . ?
C77 C76 C85 C90 26.5(9) . . . . ?
C75 C76 C85 C90 -151.8(6) . . . . ?
C77 C76 C85 C86 -98.3(7) . . . . ?
C75 C76 C85 C86 83.4(7) . . . . ?
C76 C85 C86 C87 -176.7(5) . . . . ?
C90 C85 C86 C87 55.4(7) . . . . ?
C85 C86 C87 C88 -55.2(8) . . . . ?
C86 C87 C88 C89 55.4(8) . . . . ?
C87 C88 C89 C90 -56.4(8) . . . . ?
C76 C85 C90 C89 177.3(6) . . . . ?
C86 C85 C90 C89 -56.7(7) . . . . ?
C88 C89 C90 C85 57.9(8) . . . . ?
C77 C78 C91 C92 70.2(7) . . . . ?
C73 C78 C91 C92 -108.3(6) . . . . ?
C77 C78 C91 C96 -53.7(7) . . . . ?
C73 C78 C91 C96 127.8(6) . . . . ?
C78 C91 C92 C93 -179.5(5) . . . . ?
C96 C91 C92 C93 -53.4(7) . . . . ?
C91 C92 C93 C94 55.3(7) . . . . ?
C92 C93 C94 C95 -55.2(7) . . . . ?
C93 C94 C95 C96 56.2(7) . . . . ?
C94 C95 C96 C91 -56.0(7) . . . . ?
C78 C91 C96 C95 177.4(5) . . . . ?
C92 C91 C96 C95 53.1(7) . . . . ?
C106 C101 C102 C103 0.7(12) . . . . ?
C107 C101 C102 C103 -179.6(8) . . . . ?
C101 C102 C103 C104 -1.3(12) . . . . ?
C102 C103 C104 C105 1.8(12) . . . . ?
C103 C104 C105 C106 -1.8(13) . . . . ?
C104 C105 C106 C101 1.3(13) . . . . ?
C102 C101 C106 C105 -0.7(12) . . . . ?
C107 C101 C106 C105 179.6(9) . . . . ?
C116 C111 C112 C113 0.0 . . . . ?
C117 C111 C112 C113 -178.2(7) . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C115 C116 C111 0.0 . . . . ?
C112 C111 C116 C115 0.0 . . . . ?
C117 C111 C116 C115 178.3(7) . . . . ?
