# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_WZ13FMI
_database_code_depnum_ccdc_archive 'CCDC 2271751'
loop_
_audit_author_name
_audit_author_address
'James C. Fettinger'
;UC Davis
United States of America
;
_audit_update_record             
;
2023-09-27 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_WZ13FMI             
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        9.6 Ratio
RESPONSE: This structure has two internal cores that both display positional disorder and have overlapping atoms from the two separate parts as you should know from looking at the molecules.  PLAT220:  Due to the disorder within the cores of the two molecules present and due to that causing atoms to overlap, there is a larger than normal amount of motion attributed to some of those overlapping atoms. 
;
# Added during the CSD deposition process: Wednesday 27 September 2023 09:28 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H90 O Sn'
_chemical_formula_sum            'C72 H90 O Sn'
_chemical_formula_weight         1090.12

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.8418(9)
_cell_length_b                   17.8598(9)
_cell_length_c                   19.2380(10)
_cell_angle_alpha                88.9389(8)
_cell_angle_beta                 81.5494(8)
_cell_angle_gamma                89.9199(8)
_cell_volume                     6062.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9905
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.35

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             2320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.188
_exptl_absorpt_coefficient_mu    0.464
_shelx_estimated_absorpt_T_min   0.878
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8027
_exptl_absorpt_correction_T_max  0.9240
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43731
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.837
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21950
_reflns_number_gt                15968
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Apex3 (2019.1) (Bruker, 2019)'
_computing_cell_refinement       'SAINT (8.38a) (Bruker, 2017)'
_computing_data_reduction        'SAINT (8.38a) (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
JF2947  WZ13 Mo

A red block with approximate orthogonal dimensions 0.188 x 0.218 x
0.288mm3 was placed and optically centered on the Bruker(1) Duo APEXII
CCD system at â\/E?183Â°C(90K).  Indexing of the unit cell used a random
set of reflections collected from three series of 0.5Â° wide omega-
scans, 10 seconds per frame, and 30 frames per series that were well
distributed in reciprocal space. Four omega-scan data frame series
were collected [MoKa] with 0.3Â° wide scans, 30 seconds per frame and
606 frames collected per series at varying phi angles. The crystal to
detector distance was 5.15cm, thus providing a complete sphere of data
to 2thetamax=55.21Â°.

Structural determination and Refinement:

All crystallographic calculations were performed on an Intel Xeon E5-
1620v2 at 3.70GHz an eight core processor and 16GB of extended memory.
Data collected were corrected for Lorentz and polarization effects
with Saint(1) and absorption using Blessingâ\/E?s method and merged as
incorporated with the program Sadabs(2,3). The SHELXTL(4) program
package was implemented to determine the probable space group and set
up the initial files. System symmetry, lack of systematic absences and
intensity statistics indicated the centrosymmetric triclinic space
group P-1 (no. 2). The structure was determined by direct methods with
the location of nearly all of the non-hydrogen atoms for the nearly
identical two molecules of interest and the two ether molecules with
the program XT(5). The structure was refined with XL(6). The 43731
data collected were merged for least squares refinement to 21950
unique data [R(int)=0.0589]. All full occupancy non-hydrogen atoms
were refined anisotropically. The two identical composition molecules
of interest possessed differing degrees of disorder in the cores of
the molecules, The Sn1 molecule displayed 0.96:0.04 disorder in the
core, while the Sn71 molecule showed 0.74:0.26.  A variety of
restraints were required for structural refinement and those commands
included distance restraints (SADI, DFIX), similar thermal motion
restraints for atoms that were overlapping or nearly so (SIMU, ISOR)
and finally due to the 4% fragment not being able to be truly
discerned but present through logic, it was refined using atoms based
upon the original set and then refined to be nearly the same (SAME).
The two ether molecules were nicely ordered.  Hydrogen atoms were
idealized throughout the final refinement. The final structure was
refined to convergence with R(F)=9.31%, wR(F2)=11.83%, GOF=1.135 for
all 21950 unique reflections [R(F)=6.19, wR(F2)=10.91% for those 15968
data with Fo > 4sigma(Fo)]. The final difference-Fourier map was
featureless indicating that the structure is both correct and
complete.

References:

1.	Bruker (2019) APEX3 (Version 2019.1) and (2016) SAINT (Version
8.37a). Bruker AXS Inc., Madison, Wisconsin, USA. 2.	An Empirical
Correction for Absorption Anisotropy, Blessing, R. H. (1995). Acta
Cryst., A51, 33-38.

3.	Sheldrick, G.M., SADABS (2016) Version 2016/2, â\/E?Siemens Area
Detector Absorption Correctionâ\/E? UniversitÃ?t GÃ?ttingen: GÃ?ttingen,
Germany.

4.	Sheldrick, G.M., (2002). SHELXTL. Version 6.1. Bruker AXS Inc.,
Madison, Wisconsin, USA.

5.	Sheldrick, G. M., (2014) SHELXT, UniversitÃ?t GÃ?ttingen: GÃ?ttingen,
Germany.  Structure determination program. Private communication.

6.	Sheldrick, G. M., (2017). SHELXL2017/1. UniversitÃ?t GÃ?ttingen:
GÃ?ttingen, Germany.


Acknowledgment:  We thank the National Science Foundation (Grant CHE-
0840444) for the Dual Source X-ray diffractometer.

JC Fettinger, 16 July2020


;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0067P)²+15.6202P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         21950
_refine_ls_number_parameters     1434
_refine_ls_number_restraints     149
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1183
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.29802(2) 0.25272(2) 1.04888(2) 0.01872(9) Uani 0.96 1 d D U P A 1
C1 C 0.2464(3) 0.2300(2) 0.9168(2) 0.0161(10) Uani 0.96 1 d D . P A 1
H1 H 0.288103 0.199664 0.925122 0.019 Uiso 0.96 1 calc R U P A 1
C2 C 0.2137(2) 0.2635(2) 0.9748(2) 0.0162(10) Uani 0.96 1 d D U P A 1
C3 C 0.13932(13) 0.30542(17) 0.98290(16) 0.0180(10) Uani 0.96 1 d DG U P A 1
C4 C 0.08745(16) 0.29276(16) 0.93708(13) 0.0194(10) Uani 0.96 1 d DG U P A 1
H4 H 0.100867 0.261963 0.897458 0.023 Uiso 0.96 1 calc R U P A 1
C5 C 0.01595(15) 0.32516(17) 0.94925(16) 0.0189(11) Uani 0.96 1 d DG U P A 1
H5 H -0.019496 0.316507 0.917937 0.023 Uiso 0.96 1 calc R U P A 1
C6 C -0.00367(15) 0.3702(2) 1.00723(19) 0.0228(11) Uani 0.96 1 d DG U P A 1
H6 H -0.052540 0.392364 1.015543 0.027 Uiso 0.96 1 calc R U P A 1
C7 C 0.04819(19) 0.38288(19) 1.05304(16) 0.0219(12) Uani 0.96 1 d DG U P A 1
H7 H 0.034778 0.413678 1.092670 0.026 Uiso 0.96 1 calc R U P A 1
C8 C 0.11969(17) 0.35048(18) 1.04088(15) 0.0214(11) Uani 0.96 1 d DG U P A 1
H8 H 0.155141 0.359134 1.072193 0.026 Uiso 0.96 1 calc R U P A 1
Sn1B Sn 0.2917(5) 0.2199(5) 0.9383(4) 0.0238(13) Uani 0.04 1 d D U P A 2
C1B C 0.256(3) 0.293(4) 1.073(3) 0.005(19) Uiso 0.04 1 d D . P A 2
H1B H 0.305436 0.306851 1.053216 0.006 Uiso 0.04 1 calc R U P A 2
C2B C 0.215(3) 0.279(4) 1.022(2) 0.016(2) Uiso 0.04 1 d D U P A 2
C3B C 0.141(3) 0.313(4) 1.009(3) 0.018(2) Uiso 0.04 1 d DG U P A 2
C4B C 0.096(3) 0.276(3) 0.968(4) 0.019(2) Uiso 0.04 1 d DG U P A 2
H4B H 0.115060 0.233745 0.941369 0.023 Uiso 0.04 1 calc R U P A 2
C5B C 0.022(3) 0.300(4) 0.965(4) 0.019(2) Uiso 0.04 1 d DG U P A 2
H5B H -0.009025 0.274339 0.937426 0.023 Uiso 0.04 1 calc R U P A 2
C6B C -0.006(3) 0.361(5) 1.004(5) 0.022(2) Uiso 0.04 1 d DG U P A 2
H6B H -0.056669 0.377876 1.002450 0.027 Uiso 0.04 1 calc R U P A 2
C7B C 0.039(4) 0.399(5) 1.045(4) 0.022(2) Uiso 0.04 1 d DG U P A 2
H7B H 0.019771 0.440820 1.071418 0.026 Uiso 0.04 1 calc R U P A 2
C8B C 0.113(4) 0.375(4) 1.047(2) 0.021(2) Uiso 0.04 1 d DG U P A 2
H8B H 0.143857 0.400228 1.075362 0.025 Uiso 0.04 1 calc DR U P A 2
C9 C 0.2493(2) 0.2941(2) 1.1537(2) 0.0164(9) Uani 1 1 d . . . . .
C10 C 0.2608(2) 0.3635(2) 1.1848(2) 0.0165(9) Uani 1 1 d . . . . .
C11 C 0.2378(2) 0.3715(2) 1.2564(2) 0.0202(10) Uani 1 1 d . . . . .
H11 H 0.244742 0.418231 1.277306 0.024 Uiso 1 1 calc R U . . .
C12 C 0.2047(3) 0.3125(2) 1.2980(2) 0.0221(10) Uani 1 1 d . . . . .
H12 H 0.188129 0.319252 1.346704 0.027 Uiso 1 1 calc R U . . .
C13 C 0.1962(2) 0.2438(2) 1.2679(2) 0.0185(10) Uani 1 1 d . . . . .
H13 H 0.174531 0.202900 1.296114 0.022 Uiso 1 1 calc R U . . .
C14 C 0.2193(2) 0.2346(2) 1.1969(2) 0.0173(10) Uani 1 1 d . . . . .
C15 C 0.3043(2) 0.4266(2) 1.1423(2) 0.0185(10) Uani 1 1 d . . . . .
C16 C 0.3836(3) 0.4203(3) 1.1253(2) 0.0215(10) Uani 1 1 d . . . . .
C17 C 0.4240(3) 0.4786(3) 1.0874(2) 0.0261(11) Uani 1 1 d . . . . .
H17 H 0.477255 0.474205 1.074010 0.031 Uiso 1 1 calc R U . . .
C18 C 0.3873(3) 0.5424(3) 1.0692(2) 0.0274(11) Uani 1 1 d . . . . .
H18 H 0.415495 0.581632 1.043497 0.033 Uiso 1 1 calc R U . . .
C19 C 0.3101(3) 0.5498(3) 1.0880(2) 0.0259(11) Uani 1 1 d . . . . .
H19 H 0.285822 0.594481 1.075606 0.031 Uiso 1 1 calc R U . . .
C20 C 0.2668(3) 0.4927(2) 1.1249(2) 0.0217(10) Uani 1 1 d . . . . .
C21 C 0.4274(3) 0.3567(3) 1.1540(2) 0.0236(11) Uani 1 1 d . . . . .
H21 H 0.391884 0.313391 1.164346 0.028 Uiso 1 1 calc R U . . .
C22 C 0.4959(3) 0.3297(3) 1.1028(3) 0.0367(13) Uani 1 1 d . . . . .
H22A H 0.480049 0.319569 1.057188 0.055 Uiso 1 1 calc R U . . .
H22B H 0.516091 0.283831 1.121617 0.055 Uiso 1 1 calc R U . . .
H22C H 0.535164 0.368570 1.096802 0.055 Uiso 1 1 calc R U . . .
C23 C 0.4528(3) 0.3789(3) 1.2234(3) 0.0355(13) Uani 1 1 d . . . . .
H23A H 0.486785 0.422197 1.215308 0.053 Uiso 1 1 calc R U . . .
H23B H 0.479432 0.336798 1.242119 0.053 Uiso 1 1 calc R U . . .
H23C H 0.408273 0.391829 1.257245 0.053 Uiso 1 1 calc R U . . .
C24 C 0.1822(3) 0.5051(3) 1.1472(3) 0.0266(11) Uani 1 1 d . . . . .
H24 H 0.158125 0.455010 1.158877 0.032 Uiso 1 1 calc DR U . . .
C25 C 0.1441(3) 0.5412(3) 1.0882(3) 0.0367(13) Uani 1 1 d . . . . .
H25A H 0.160412 0.593506 1.081100 0.055 Uiso 1 1 calc R U . . .
H25B H 0.088945 0.539194 1.101216 0.055 Uiso 1 1 calc R U . . .
H25C H 0.158740 0.513876 1.044555 0.055 Uiso 1 1 calc R U . . .
C26 C 0.1669(3) 0.5530(3) 1.2135(3) 0.0357(13) Uani 1 1 d . . . . .
H26A H 0.186788 0.527378 1.252352 0.054 Uiso 1 1 calc R U . . .
H26B H 0.112168 0.560448 1.226090 0.054 Uiso 1 1 calc R U . . .
H26C H 0.191918 0.601724 1.204152 0.054 Uiso 1 1 calc R U . . .
C27 C 0.2177(2) 0.1585(2) 1.1630(2) 0.0184(10) Uani 1 1 d . . . . .
C28 C 0.1536(2) 0.1344(2) 1.1353(2) 0.0200(10) Uani 1 1 d . . . . .
C29 C 0.1554(3) 0.0639(3) 1.1042(2) 0.0266(11) Uani 1 1 d . . . . .
H29 H 0.112864 0.047582 1.084035 0.032 Uiso 1 1 calc R U . . .
C30 C 0.2179(3) 0.0176(3) 1.1023(3) 0.0318(12) Uani 1 1 d . . . . .
H30 H 0.217669 -0.030267 1.081694 0.038 Uiso 1 1 calc R U . . .
C31 C 0.2803(3) 0.0410(3) 1.1302(3) 0.0307(12) Uani 1 1 d . . . . .
H31 H 0.322791 0.008730 1.129277 0.037 Uiso 1 1 calc R U . . .
C32 C 0.2820(3) 0.1115(2) 1.1600(2) 0.0236(11) Uani 1 1 d . . . . .
C33 C 0.0823(3) 0.1814(3) 1.1417(2) 0.0234(11) Uani 1 1 d . . . . .
H33 H 0.097546 0.235258 1.141553 0.028 Uiso 1 1 calc R U . . .
C34 C 0.0365(3) 0.1704(3) 1.0808(3) 0.0316(12) Uani 1 1 d . . . . .
H34A H 0.071125 0.168127 1.036364 0.047 Uiso 1 1 calc R U . . .
H34B H 0.001509 0.212524 1.078798 0.047 Uiso 1 1 calc R U . . .
H34C H 0.007550 0.123631 1.088446 0.047 Uiso 1 1 calc R U . . .
C35 C 0.0330(3) 0.1635(3) 1.2118(3) 0.0277(11) Uani 1 1 d . . . . .
H35A H 0.020849 0.109894 1.214663 0.041 Uiso 1 1 calc R U . . .
H35B H -0.013987 0.192538 1.215232 0.041 Uiso 1 1 calc R U . . .
H35C H 0.060464 0.176451 1.250412 0.041 Uiso 1 1 calc R U . . .
C36 C 0.3516(3) 0.1344(3) 1.1916(3) 0.0271(11) Uani 1 1 d . . . . .
H36 H 0.352074 0.190261 1.194083 0.033 Uiso 1 1 calc R U . . .
C37 C 0.4265(3) 0.1098(3) 1.1479(3) 0.0401(14) Uani 1 1 d . . . . .
H37A H 0.429469 0.054979 1.148432 0.060 Uiso 1 1 calc R U . . .
H37B H 0.469165 0.130445 1.168068 0.060 Uiso 1 1 calc R U . . .
H37C H 0.428410 0.128212 1.099377 0.060 Uiso 1 1 calc R U . . .
C38 C 0.3461(3) 0.1022(3) 1.2674(3) 0.0344(13) Uani 1 1 d . . . . .
H38A H 0.301801 0.123424 1.296574 0.052 Uiso 1 1 calc R U . . .
H38B H 0.392043 0.115175 1.286935 0.052 Uiso 1 1 calc R U . . .
H38C H 0.341013 0.047595 1.266740 0.052 Uiso 1 1 calc R U . . .
C39 C 0.2334(2) 0.2286(2) 0.8420(2) 0.0145(9) Uani 1 1 d . . . . .
C40 C 0.2571(2) 0.2911(2) 0.7984(2) 0.0159(9) Uani 1 1 d . . . . .
C41 C 0.2557(2) 0.2868(2) 0.7266(2) 0.0184(10) Uani 1 1 d . . . . .
H41 H 0.270653 0.329247 0.697313 0.022 Uiso 1 1 calc R U . . .
C42 C 0.2333(3) 0.2225(2) 0.6968(2) 0.0229(10) Uani 1 1 d . . . . .
H42 H 0.233331 0.220626 0.647454 0.028 Uiso 1 1 calc R U . . .
C43 C 0.2107(2) 0.1605(2) 0.7392(2) 0.0201(10) Uani 1 1 d . . . . .
H43 H 0.194996 0.116236 0.718776 0.024 Uiso 1 1 calc R U . . .
C44 C 0.2108(2) 0.1628(2) 0.8119(2) 0.0176(10) Uani 1 1 d . . . . .
C45 C 0.2873(2) 0.3599(2) 0.8300(2) 0.0180(10) Uani 1 1 d . . . . .
C46 C 0.2429(2) 0.4246(2) 0.8419(2) 0.0193(10) Uani 1 1 d . . . . .
C47 C 0.2713(3) 0.4835(2) 0.8768(2) 0.0223(10) Uani 1 1 d . . . . .
H47 H 0.241322 0.527100 0.886481 0.027 Uiso 1 1 calc R U . . .
C48 C 0.3423(3) 0.4797(3) 0.8978(2) 0.0273(11) Uani 1 1 d . . . . .
H48 H 0.360314 0.520376 0.921855 0.033 Uiso 1 1 calc R U . . .
C49 C 0.3868(3) 0.4170(3) 0.8838(2) 0.0260(11) Uani 1 1 d . . . . .
H49 H 0.435623 0.414886 0.897753 0.031 Uiso 1 1 calc R U . . .
C50 C 0.3606(2) 0.3570(2) 0.8494(2) 0.0194(10) Uani 1 1 d . . . . .
C51 C 0.1664(2) 0.4324(2) 0.8164(2) 0.0203(10) Uani 1 1 d . . . . .
H51 H 0.145204 0.380932 0.813355 0.024 Uiso 1 1 calc R U . . .
C52 C 0.1086(3) 0.4778(3) 0.8656(3) 0.0290(12) Uani 1 1 d . . . . .
H52A H 0.109352 0.461132 0.914336 0.043 Uiso 1 1 calc R U . . .
H52B H 0.057844 0.470190 0.853263 0.043 Uiso 1 1 calc R U . . .
H52C H 0.121759 0.531091 0.860692 0.043 Uiso 1 1 calc R U . . .
C53 C 0.1747(3) 0.4688(3) 0.7427(2) 0.0273(11) Uani 1 1 d . . . . .
H53A H 0.194668 0.519677 0.744363 0.041 Uiso 1 1 calc R U . . .
H53B H 0.125061 0.470724 0.726662 0.041 Uiso 1 1 calc R U . . .
H53C H 0.209639 0.439093 0.710036 0.041 Uiso 1 1 calc R U . . .
C54 C 0.4130(3) 0.2902(3) 0.8292(3) 0.0243(11) Uani 1 1 d . . . . .
H54 H 0.380467 0.244337 0.832908 0.029 Uiso 1 1 calc R U . . .
C55 C 0.4730(3) 0.2775(3) 0.8772(3) 0.0322(12) Uani 1 1 d . . . . .
H55A H 0.501651 0.231914 0.863376 0.048 Uiso 1 1 calc R U . . .
H55B H 0.448294 0.271923 0.925997 0.048 Uiso 1 1 calc R U . . .
H55C H 0.507652 0.320402 0.873067 0.048 Uiso 1 1 calc R U . . .
C56 C 0.4499(3) 0.2980(3) 0.7532(3) 0.0307(12) Uani 1 1 d . . . . .
H56A H 0.410657 0.300467 0.722601 0.046 Uiso 1 1 calc R U . . .
H56B H 0.482624 0.254640 0.740866 0.046 Uiso 1 1 calc R U . . .
H56C H 0.480439 0.343873 0.747067 0.046 Uiso 1 1 calc R U . . .
C57 C 0.1904(2) 0.0944(2) 0.8563(2) 0.0161(9) Uani 1 1 d . . . . .
C58 C 0.2480(2) 0.0486(2) 0.8772(2) 0.0203(10) Uani 1 1 d . . . . .
C59 C 0.2276(3) -0.0147(2) 0.9188(2) 0.0251(11) Uani 1 1 d . . . . .
H59 H 0.266124 -0.045811 0.932864 0.030 Uiso 1 1 calc R U . . .
C60 C 0.1529(3) -0.0331(3) 0.9399(3) 0.0272(11) Uani 1 1 d . . . . .
H60 H 0.140128 -0.075943 0.969291 0.033 Uiso 1 1 calc R U . . .
C61 C 0.0968(3) 0.0104(2) 0.9186(2) 0.0235(11) Uani 1 1 d . . . . .
H61 H 0.045314 -0.003025 0.933354 0.028 Uiso 1 1 calc R U . . .
C62 C 0.1133(2) 0.0739(2) 0.8760(2) 0.0165(9) Uani 1 1 d . . . . .
C63 C 0.3313(3) 0.0643(3) 0.8496(3) 0.0279(12) Uani 1 1 d . . . . .
H63 H 0.335874 0.118095 0.834198 0.033 Uiso 1 1 calc R U . . .
C64 C 0.3834(3) 0.0514(3) 0.9049(3) 0.0481(16) Uani 1 1 d . . . . .
H64A H 0.384076 -0.002076 0.917295 0.072 Uiso 1 1 calc R U . . .
H64B H 0.364706 0.079911 0.946975 0.072 Uiso 1 1 calc R U . . .
H64C H 0.434790 0.067977 0.886035 0.072 Uiso 1 1 calc R U . . .
C65 C 0.3562(3) 0.0167(3) 0.7858(3) 0.0476(16) Uani 1 1 d . . . . .
H65A H 0.410231 0.024916 0.769465 0.071 Uiso 1 1 calc R U . . .
H65B H 0.326971 0.030822 0.748229 0.071 Uiso 1 1 calc R U . . .
H65C H 0.347336 -0.036249 0.798492 0.071 Uiso 1 1 calc R U . . .
C66 C 0.0493(2) 0.1160(2) 0.8483(2) 0.0201(10) Uani 1 1 d . . . . .
H66 H 0.069420 0.166292 0.831263 0.024 Uiso 1 1 calc R U . . .
C67 C -0.0203(3) 0.1289(3) 0.9039(2) 0.0269(11) Uani 1 1 d . . . . .
H67A H -0.057965 0.158321 0.883024 0.040 Uiso 1 1 calc R U . . .
H67B H -0.004940 0.156214 0.943284 0.040 Uiso 1 1 calc R U . . .
H67C H -0.042247 0.080565 0.920952 0.040 Uiso 1 1 calc R U . . .
C68 C 0.0257(3) 0.0763(3) 0.7855(2) 0.0253(11) Uani 1 1 d . . . . .
H68A H 0.069557 0.072056 0.748594 0.038 Uiso 1 1 calc R U . . .
H68B H -0.014252 0.105076 0.767400 0.038 Uiso 1 1 calc R U . . .
H68C H 0.006696 0.026104 0.800162 0.038 Uiso 1 1 calc R U . . .
Sn71 Sn 0.76025(2) 0.19267(2) 0.55017(2) 0.01681(11) Uani 0.74 1 d . . P B 1
C71 C 0.7408(3) 0.2695(3) 0.4210(3) 0.0176(11) Uani 0.74 1 d . U P B 1
H71 H 0.708778 0.226959 0.430946 0.021 Uiso 0.74 1 calc R U P B 1
C72 C 0.7684(3) 0.2920(3) 0.4781(3) 0.0155(13) Uani 0.74 1 d D U P B 1
C73 C 0.8064(2) 0.36577(17) 0.4870(2) 0.0161(13) Uani 0.74 1 d DG U P B 1
C74 C 0.7985(3) 0.4258(2) 0.4416(2) 0.0166(13) Uani 0.74 1 d DG U P B 1
H74 H 0.771450 0.419589 0.403104 0.020 Uiso 0.74 1 calc R U P B 1
C75 C 0.8300(4) 0.4949(2) 0.4527(3) 0.0211(15) Uani 0.74 1 d G U P B 1
H75 H 0.824581 0.535921 0.421679 0.025 Uiso 0.74 1 calc R U P B 1
C76 C 0.8696(5) 0.5040(2) 0.5091(3) 0.0220(18) Uani 0.74 1 d G U P B 1
H76 H 0.891131 0.551203 0.516599 0.026 Uiso 0.74 1 calc R U P B 1
C77 C 0.8775(4) 0.4439(3) 0.5544(3) 0.0235(18) Uani 0.74 1 d G U P B 1
H77 H 0.904551 0.450153 0.592945 0.028 Uiso 0.74 1 calc R U P B 1
C78 C 0.8460(3) 0.3748(2) 0.54338(19) 0.0209(15) Uani 0.74 1 d DG U P B 1
H78 H 0.851421 0.333821 0.574372 0.025 Uiso 0.74 1 calc R U P B 1
Sn72 Sn 0.73337(7) 0.21642(7) 0.44339(6) 0.0205(3) Uani 0.26 1 d . U P B 2
C71B C 0.7846(11) 0.2267(12) 0.5801(11) 0.033(5) Uiso 0.26 1 d . . P B 2
H71B H 0.786718 0.176591 0.564210 0.040 Uiso 0.26 1 calc R U P B 2
C72B C 0.7858(9) 0.2745(6) 0.5211(8) 0.018(4) Uiso 0.26 1 d D . P B 2
C73B C 0.8096(8) 0.3554(5) 0.5212(6) 0.017(2) Uani 0.26 1 d DG U P B 2
C74B C 0.7955(8) 0.4040(6) 0.4673(6) 0.0166(14) Uani 0.26 1 d DG U P B 2
H74B H 0.769452 0.386620 0.431085 0.020 Uiso 0.26 1 calc R U P B 2
C75B C 0.8196(14) 0.4781(7) 0.4664(10) 0.022(2) Uani 0.26 1 d G U P B 2
H75B H 0.810002 0.511258 0.429632 0.026 Uiso 0.26 1 calc R U P B 2
C76B C 0.8578(16) 0.5035(7) 0.5194(12) 0.022(2) Uani 0.26 1 d G U P B 2
H76B H 0.874255 0.554117 0.518851 0.027 Uiso 0.26 1 calc R U P B 2
C77B C 0.8719(14) 0.4549(9) 0.5733(10) 0.024(2) Uani 0.26 1 d G U P B 2
H77B H 0.897958 0.472339 0.609524 0.029 Uiso 0.26 1 calc R U P B 2
C78B C 0.8478(10) 0.3809(7) 0.5742(6) 0.021(2) Uani 0.26 1 d DG U P B 2
H78B H 0.857409 0.347701 0.610978 0.025 Uiso 0.26 1 calc R U P B 2
C79 C 0.7814(2) 0.2241(2) 0.6576(2) 0.0191(10) Uani 1 1 d . . . . .
C80 C 0.8419(2) 0.2007(2) 0.6919(2) 0.0178(10) Uani 1 1 d . . . . .
C81 C 0.8321(3) 0.1991(3) 0.7658(2) 0.0242(11) Uani 1 1 d . . . . .
H81 H 0.872652 0.182830 0.789371 0.029 Uiso 1 1 calc R U . . .
C82 C 0.7642(3) 0.2208(3) 0.8050(2) 0.0264(11) Uani 1 1 d . . . . .
H82 H 0.758832 0.220305 0.854864 0.032 Uiso 1 1 calc R U . . .
C83 C 0.7044(3) 0.2431(2) 0.7711(2) 0.0213(10) Uani 1 1 d . . . . .
H83 H 0.657813 0.257602 0.797847 0.026 Uiso 1 1 calc R U . . .
C84 C 0.7124(2) 0.2442(2) 0.6980(2) 0.0190(10) Uani 1 1 d . . . . .
C85 C 0.9147(2) 0.1722(2) 0.6521(2) 0.0183(10) Uani 1 1 d . . . . .
C86 C 0.9177(2) 0.0980(2) 0.6263(2) 0.0199(10) Uani 1 1 d . . . . .
C87 C 0.9862(3) 0.0719(3) 0.5914(2) 0.0240(11) Uani 1 1 d . . . . .
H87 H 0.988542 0.022856 0.573024 0.029 Uiso 1 1 calc R U . . .
C88 C 1.0510(3) 0.1156(3) 0.5828(2) 0.0272(11) Uani 1 1 d . . . . .
H88 H 1.097334 0.096326 0.559175 0.033 Uiso 1 1 calc R U . . .
C89 C 1.0481(3) 0.1873(3) 0.6086(2) 0.0259(11) Uani 1 1 d . . . . .
H89 H 1.092835 0.216998 0.602710 0.031 Uiso 1 1 calc R U . . .
C90 C 0.9808(2) 0.2169(2) 0.6431(2) 0.0194(10) Uani 1 1 d . . . . .
C91 C 0.8508(3) 0.0446(3) 0.6418(3) 0.0272(11) Uani 1 1 d . . . . .
H91 H 0.803892 0.075054 0.654613 0.033 Uiso 1 1 calc R U . . .
C92 C 0.8398(3) -0.0037(4) 0.5789(3) 0.0520(17) Uani 1 1 d . . . . .
H92A H 0.838194 0.028566 0.537373 0.078 Uiso 1 1 calc R U . . .
H92B H 0.792184 -0.031665 0.589615 0.078 Uiso 1 1 calc R U . . .
H92C H 0.882132 -0.038934 0.569464 0.078 Uiso 1 1 calc R U . . .
C93 C 0.8613(3) -0.0054(3) 0.7048(3) 0.0394(14) Uani 1 1 d . . . . .
H93A H 0.909104 -0.032862 0.694580 0.059 Uiso 1 1 calc R U . . .
H93B H 0.819115 -0.040948 0.714085 0.059 Uiso 1 1 calc R U . . .
H93C H 0.862435 0.025649 0.746101 0.059 Uiso 1 1 calc R U . . .
C94 C 0.9811(3) 0.2955(2) 0.6727(2) 0.0241(11) Uani 1 1 d . . . . .
H94 H 0.927627 0.313813 0.681342 0.029 Uiso 1 1 calc R U . . .
C95 C 1.0277(3) 0.3512(3) 0.6216(3) 0.0339(13) Uani 1 1 d . . . . .
H95A H 1.081678 0.338811 0.618173 0.051 Uiso 1 1 calc R U . . .
H95B H 1.019302 0.402144 0.639031 0.051 Uiso 1 1 calc R U . . .
H95C H 1.011891 0.347898 0.575100 0.051 Uiso 1 1 calc R U . . .
C96 C 1.0122(3) 0.2947(3) 0.7434(3) 0.0336(13) Uani 1 1 d . . . . .
H96A H 0.980637 0.261954 0.777183 0.050 Uiso 1 1 calc R U . . .
H96B H 1.011394 0.345625 0.761649 0.050 Uiso 1 1 calc R U . . .
H96C H 1.064404 0.275991 0.736407 0.050 Uiso 1 1 calc R U . . .
C97 C 0.6476(2) 0.2617(2) 0.6583(2) 0.0169(10) Uani 1 1 d . . . . .
C98 C 0.6322(2) 0.3367(2) 0.6395(2) 0.0193(10) Uani 1 1 d . . . . .
C99 C 0.5762(3) 0.3490(3) 0.5970(2) 0.0244(11) Uani 1 1 d . . . . .
H99 H 0.564862 0.398852 0.583927 0.029 Uiso 1 1 calc R U . . .
C100 C 0.5370(3) 0.2907(3) 0.5736(3) 0.0291(12) Uani 1 1 d . . . . .
H100 H 0.500138 0.300668 0.543782 0.035 Uiso 1 1 calc R U . . .
C101 C 0.5507(3) 0.2178(3) 0.5930(3) 0.0287(12) Uani 1 1 d . . . . .
H101 H 0.522190 0.178201 0.577475 0.034 Uiso 1 1 calc R U . . .
C102 C 0.6061(2) 0.2018(3) 0.6354(2) 0.0226(10) Uani 1 1 d . . . . .
C103 C 0.6715(3) 0.4017(2) 0.6684(2) 0.0237(11) Uani 1 1 d . . . . .
H103 H 0.723378 0.384661 0.675117 0.028 Uiso 1 1 calc R U . . .
C104 C 0.6805(3) 0.4708(3) 0.6193(3) 0.0278(11) Uani 1 1 d . . . . .
H10A H 0.699653 0.455404 0.571351 0.042 Uiso 1 1 calc R U . . .
H10B H 0.716425 0.505794 0.635262 0.042 Uiso 1 1 calc R U . . .
H10C H 0.631297 0.495412 0.620012 0.042 Uiso 1 1 calc R U . . .
C105 C 0.6294(3) 0.4235(3) 0.7406(2) 0.0295(12) Uani 1 1 d . . . . .
H10D H 0.577559 0.438696 0.735976 0.044 Uiso 1 1 calc R U . . .
H10E H 0.655883 0.465265 0.758815 0.044 Uiso 1 1 calc R U . . .
H10F H 0.627990 0.380521 0.773197 0.044 Uiso 1 1 calc R U . . .
C106 C 0.6147(3) 0.1217(3) 0.6621(3) 0.0261(11) Uani 1 1 d . . . . .
H106 H 0.668197 0.115407 0.671085 0.031 Uiso 1 1 calc R U . . .
C107 C 0.5994(3) 0.0617(3) 0.6094(3) 0.0453(15) Uani 1 1 d . . . . .
H10G H 0.546993 0.065917 0.600224 0.068 Uiso 1 1 calc R U . . .
H10H H 0.607535 0.011839 0.629073 0.068 Uiso 1 1 calc R U . . .
H10I H 0.634087 0.069169 0.565321 0.068 Uiso 1 1 calc R U . . .
C108 C 0.5625(3) 0.1090(3) 0.7323(3) 0.0368(13) Uani 1 1 d . . . . .
H10J H 0.576675 0.143539 0.767181 0.055 Uiso 1 1 calc R U . . .
H10K H 0.567844 0.057271 0.748790 0.055 Uiso 1 1 calc R U . . .
H10L H 0.509854 0.118054 0.725670 0.055 Uiso 1 1 calc R U . . .
C109 C 0.7472(3) 0.2936(2) 0.3463(2) 0.0199(10) Uani 1 1 d . . . . .
C110 C 0.6859(2) 0.3231(2) 0.3159(2) 0.0172(10) Uani 1 1 d . . . . .
C111 C 0.6966(3) 0.3418(2) 0.2445(2) 0.0202(10) Uani 1 1 d . . . . .
H111 H 0.655971 0.363417 0.224271 0.024 Uiso 1 1 calc R U . . .
C112 C 0.7648(2) 0.3297(2) 0.2026(2) 0.0190(10) Uani 1 1 d . . . . .
H112 H 0.770913 0.343087 0.154024 0.023 Uiso 1 1 calc R U . . .
C113 C 0.8245(2) 0.2980(2) 0.2314(2) 0.0208(10) Uani 1 1 d . . . . .
H113 H 0.871070 0.288284 0.202099 0.025 Uiso 1 1 calc R U . . .
C114 C 0.8170(2) 0.2802(2) 0.3025(2) 0.0181(10) Uani 1 1 d . . . . .
C115 C 0.6069(2) 0.3317(2) 0.3569(2) 0.0181(10) Uani 1 1 d . . . . .
C116 C 0.5598(3) 0.2675(3) 0.3678(2) 0.0245(11) Uani 1 1 d . . . . .
C117 C 0.4856(3) 0.2766(3) 0.4003(2) 0.0263(11) Uani 1 1 d . . . . .
H117 H 0.453266 0.234107 0.408190 0.032 Uiso 1 1 calc R U . . .
C118 C 0.4580(3) 0.3461(3) 0.4213(2) 0.0280(11) Uani 1 1 d . . . . .
H118 H 0.406781 0.351411 0.442671 0.034 Uiso 1 1 calc R U . . .
C119 C 0.5047(3) 0.4076(3) 0.4113(2) 0.0238(11) Uani 1 1 d . . . . .
H119 H 0.485446 0.455076 0.426657 0.029 Uiso 1 1 calc R U . . .
C120 C 0.5799(3) 0.4020(3) 0.3791(2) 0.0208(10) Uani 1 1 d . . . . .
C121 C 0.5858(3) 0.1919(3) 0.3391(3) 0.0288(12) Uani 1 1 d . . . . .
H121 H 0.642489 0.192226 0.331939 0.035 Uiso 1 1 calc R U . . .
C122 C 0.5601(3) 0.1262(3) 0.3884(3) 0.0521(17) Uani 1 1 d . . . . .
H12A H 0.574707 0.135095 0.434679 0.078 Uiso 1 1 calc R U . . .
H12B H 0.584106 0.080142 0.369207 0.078 Uiso 1 1 calc R U . . .
H12C H 0.504895 0.121116 0.392933 0.078 Uiso 1 1 calc R U . . .
C123 C 0.5609(3) 0.1831(3) 0.2663(3) 0.0392(14) Uani 1 1 d . . . . .
H12D H 0.505768 0.188381 0.270521 0.059 Uiso 1 1 calc R U . . .
H12E H 0.575780 0.133479 0.248165 0.059 Uiso 1 1 calc R U . . .
H12F H 0.585377 0.221759 0.233939 0.059 Uiso 1 1 calc R U . . .
C124 C 0.6276(3) 0.4727(3) 0.3639(2) 0.0226(10) Uani 1 1 d . . . . .
H124 H 0.681293 0.457469 0.348351 0.027 Uiso 1 1 calc R U . . .
C125 C 0.6255(3) 0.5219(3) 0.4289(3) 0.0312(12) Uani 1 1 d . . . . .
H12G H 0.573940 0.540846 0.442582 0.047 Uiso 1 1 calc R U . . .
H12H H 0.660428 0.564170 0.417707 0.047 Uiso 1 1 calc R U . . .
H12I H 0.640710 0.492116 0.467709 0.047 Uiso 1 1 calc R U . . .
C126 C 0.6004(3) 0.5182(3) 0.3039(2) 0.0268(11) Uani 1 1 d . . . . .
H12J H 0.604258 0.487526 0.261843 0.040 Uiso 1 1 calc R U . . .
H12K H 0.632078 0.562993 0.293722 0.040 Uiso 1 1 calc R U . . .
H12L H 0.547564 0.533162 0.317925 0.040 Uiso 1 1 calc R U . . .
C127 C 0.8789(3) 0.2412(3) 0.3347(2) 0.0202(10) Uani 1 1 d . . . . .
C128 C 0.9411(3) 0.2813(3) 0.3514(2) 0.0238(11) Uani 1 1 d . . . . .
C129 C 0.9924(3) 0.2435(3) 0.3890(3) 0.0308(12) Uani 1 1 d . . . . .
H129 H 1.034287 0.269947 0.401763 0.037 Uiso 1 1 calc R U . . .
C130 C 0.9829(3) 0.1690(3) 0.4074(3) 0.0368(13) Uani 1 1 d . . . . .
H130 H 1.016745 0.145085 0.434432 0.044 Uiso 1 1 calc R U . . .
C131 C 0.9239(3) 0.1286(3) 0.3865(3) 0.0291(12) Uani 1 1 d . . . . .
H131 H 0.919281 0.076646 0.397749 0.035 Uiso 1 1 calc R U . . .
C132 C 0.8713(3) 0.1629(3) 0.3494(2) 0.0213(10) Uani 1 1 d . . . . .
C133 C 0.9559(3) 0.3622(3) 0.3292(3) 0.0283(12) Uani 1 1 d . . . . .
H133 H 0.905713 0.386065 0.325989 0.034 Uiso 1 1 calc R U . . .
C134 C 0.9943(3) 0.4075(3) 0.3809(3) 0.0415(15) Uani 1 1 d . . . . .
H13A H 0.966341 0.400714 0.428449 0.062 Uiso 1 1 calc R U . . .
H13B H 0.994509 0.460663 0.367369 0.062 Uiso 1 1 calc R U . . .
H13C H 1.046489 0.390083 0.380095 0.062 Uiso 1 1 calc R U . . .
C135 C 1.0040(3) 0.3685(3) 0.2556(3) 0.0333(13) Uani 1 1 d . . . . .
H13D H 1.052555 0.342999 0.256349 0.050 Uiso 1 1 calc R U . . .
H13E H 1.013162 0.421426 0.242826 0.050 Uiso 1 1 calc R U . . .
H13F H 0.976800 0.345078 0.220961 0.050 Uiso 1 1 calc R U . . .
C136 C 0.8100(3) 0.1171(3) 0.3222(3) 0.0256(11) Uani 1 1 d . . . . .
H136 H 0.764306 0.149772 0.323236 0.031 Uiso 1 1 calc R U . . .
C137 C 0.7863(3) 0.0472(3) 0.3673(3) 0.0403(14) Uani 1 1 d . . . . .
H13G H 0.828700 0.011830 0.363760 0.060 Uiso 1 1 calc R U . . .
H13H H 0.742934 0.023483 0.350541 0.060 Uiso 1 1 calc R U . . .
H13I H 0.772063 0.061412 0.416410 0.060 Uiso 1 1 calc R U . . .
C138 C 0.8355(3) 0.0957(3) 0.2457(3) 0.0302(12) Uani 1 1 d . . . . .
H13J H 0.845999 0.141263 0.216695 0.045 Uiso 1 1 calc R U . . .
H13K H 0.795311 0.067000 0.228743 0.045 Uiso 1 1 calc R U . . .
H13L H 0.881548 0.065247 0.242683 0.045 Uiso 1 1 calc R U . . .
C141 C 0.8125(3) 0.2498(3) 0.0139(3) 0.0498(16) Uani 1 1 d . . . . .
H14A H 0.837389 0.202690 0.023906 0.075 Uiso 1 1 calc R U . . .
H14B H 0.830822 0.289996 0.041053 0.075 Uiso 1 1 calc R U . . .
H14C H 0.824080 0.262098 -0.036362 0.075 Uiso 1 1 calc R U . . .
C142 C 0.7296(3) 0.2416(3) 0.0338(3) 0.0504(16) Uani 1 1 d . . . . .
H14D H 0.717808 0.226355 0.083929 0.060 Uiso 1 1 calc R U . . .
H14E H 0.704504 0.290169 0.027264 0.060 Uiso 1 1 calc R U . . .
O142 O 0.7023(2) 0.18725(19) -0.00829(18) 0.0348(9) Uani 1 1 d . . . . .
C143 C 0.6219(3) 0.1797(3) 0.0040(3) 0.0501(16) Uani 1 1 d . . . . .
H14F H 0.597989 0.228127 -0.005513 0.060 Uiso 1 1 calc R U . . .
H14G H 0.605036 0.165161 0.053761 0.060 Uiso 1 1 calc R U . . .
C144 C 0.5986(3) 0.1210(3) -0.0432(3) 0.0449(15) Uani 1 1 d . . . . .
H14H H 0.612623 0.137212 -0.092360 0.067 Uiso 1 1 calc R U . . .
H14I H 0.543586 0.113723 -0.033177 0.067 Uiso 1 1 calc R U . . .
H14J H 0.624208 0.073831 -0.035019 0.067 Uiso 1 1 calc R U . . .
C151 C 0.3740(3) 0.0975(4) 0.5448(3) 0.0540(17) Uani 1 1 d . . . . .
H15A H 0.420637 0.125047 0.527452 0.081 Uiso 1 1 calc R U . . .
H15B H 0.383466 0.043569 0.540593 0.081 Uiso 1 1 calc R U . . .
H15C H 0.357524 0.109298 0.594258 0.081 Uiso 1 1 calc R U . . .
C152 C 0.3138(3) 0.1194(3) 0.5026(3) 0.0405(14) Uani 1 1 d . . . . .
H15D H 0.330764 0.109649 0.452301 0.049 Uiso 1 1 calc R U . . .
H15E H 0.267188 0.090078 0.518253 0.049 Uiso 1 1 calc R U . . .
O152 O 0.2992(2) 0.1975(2) 0.51255(19) 0.0441(10) Uani 1 1 d . . . . .
C153 C 0.2428(4) 0.2244(4) 0.4756(3) 0.0551(18) Uani 1 1 d . . . . .
H15F H 0.196204 0.193977 0.487684 0.066 Uiso 1 1 calc R U . . .
H15G H 0.259838 0.221154 0.424414 0.066 Uiso 1 1 calc R U . . .
C154 C 0.2271(3) 0.3050(3) 0.4956(3) 0.0455(15) Uani 1 1 d . . . . .
H15H H 0.212477 0.307791 0.546610 0.068 Uiso 1 1 calc R U . . .
H15I H 0.185837 0.324265 0.471933 0.068 Uiso 1 1 calc R U . . .
H15J H 0.272828 0.335057 0.481188 0.068 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C9 2.216(4) . ?
Sn1 C2 2.225(4) . ?
C1 C2 1.333(6) . ?
C1 C39 1.491(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.512(5) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 H6 0.9500 . ?
C7 C8 1.3900 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
Sn1B C2B 2.22(2) . ?
Sn1B C39 2.257(10) . ?
C1B C2B 1.33(2) . ?
C1B C9 1.54(5) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.513(17) . ?
C3B C4B 1.3900 . ?
C3B C8B 1.3900 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B C7B 1.3900 . ?
C6B H6B 0.9500 . ?
C7B C8B 1.3900 . ?
C7B H7B 0.9500 . ?
C8B H8B 0.9500 . ?
C9 C14 1.395(6) . ?
C9 C10 1.413(6) . ?
C10 C11 1.388(6) . ?
C10 C15 1.523(6) . ?
C11 C12 1.389(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(6) . ?
C13 H13 0.9500 . ?
C14 C27 1.520(6) . ?
C15 C16 1.411(6) . ?
C15 C20 1.415(6) . ?
C16 C17 1.398(6) . ?
C16 C21 1.518(6) . ?
C17 C18 1.378(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(6) . ?
C19 H19 0.9500 . ?
C20 C24 1.525(6) . ?
C21 C23 1.530(6) . ?
C21 C22 1.535(6) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.538(6) . ?
C24 C26 1.539(7) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.402(6) . ?
C27 C32 1.416(6) . ?
C28 C29 1.402(6) . ?
C28 C33 1.514(6) . ?
C29 C30 1.383(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.395(6) . ?
C31 H31 0.9500 . ?
C32 C36 1.521(6) . ?
C33 C35 1.527(6) . ?
C33 C34 1.540(6) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.537(7) . ?
C36 C38 1.547(7) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C44 1.404(6) . ?
C39 C40 1.412(6) . ?
C40 C41 1.388(6) . ?
C40 C45 1.516(6) . ?
C41 C42 1.380(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.402(6) . ?
C43 H43 0.9500 . ?
C44 C57 1.493(6) . ?
C45 C46 1.402(6) . ?
C45 C50 1.413(6) . ?
C46 C47 1.394(6) . ?
C46 C51 1.522(6) . ?
C47 C48 1.386(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.380(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.385(6) . ?
C49 H49 0.9500 . ?
C50 C54 1.535(6) . ?
C51 C53 1.536(6) . ?
C51 C52 1.536(6) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C56 1.516(6) . ?
C54 C55 1.528(6) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.411(6) . ?
C57 C62 1.418(6) . ?
C58 C59 1.391(6) . ?
C58 C63 1.526(6) . ?
C59 C60 1.374(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.372(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.392(6) . ?
C61 H61 0.9500 . ?
C62 C66 1.522(6) . ?
C63 C65 1.518(7) . ?
C63 C64 1.526(7) . ?
C63 H63 1.0000 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C68 1.523(6) . ?
C66 C67 1.535(6) . ?
C66 H66 1.0000 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
Sn71 C72 2.223(5) . ?
Sn71 C79 2.236(4) . ?
C71 C72 1.336(8) . ?
C71 C109 1.482(7) . ?
C71 H71 0.9500 . ?
C72 C73 1.508(5) . ?
C73 C74 1.3900 . ?
C73 C78 1.3900 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 C76 1.3900 . ?
C75 H75 0.9500 . ?
C76 C77 1.3900 . ?
C76 H76 0.9500 . ?
C77 C78 1.3900 . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
Sn72 C72B 2.157(14) . ?
Sn72 C109 2.285(5) . ?
C71B C72B 1.41(2) . ?
C71B C79 1.48(2) . ?
C71B H71B 0.9500 . ?
C72B C73B 1.508(7) . ?
C73B C74B 1.3900 . ?
C73B C78B 1.3900 . ?
C74B C75B 1.3900 . ?
C74B H74B 0.9500 . ?
C75B C76B 1.3900 . ?
C75B H75B 0.9500 . ?
C76B C77B 1.3900 . ?
C76B H76B 0.9500 . ?
C77B C78B 1.3900 . ?
C77B H77B 0.9500 . ?
C78B H78B 0.9500 . ?
C79 C80 1.405(6) . ?
C79 C84 1.407(6) . ?
C80 C81 1.407(6) . ?
C80 C85 1.500(6) . ?
C81 C82 1.388(6) . ?
C81 H81 0.9500 . ?
C82 C83 1.384(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.393(6) . ?
C83 H83 0.9500 . ?
C84 C97 1.506(6) . ?
C85 C90 1.413(6) . ?
C85 C86 1.420(6) . ?
C86 C87 1.388(6) . ?
C86 C91 1.520(6) . ?
C87 C88 1.385(6) . ?
C87 H87 0.9500 . ?
C88 C89 1.380(7) . ?
C88 H88 0.9500 . ?
C89 C90 1.393(6) . ?
C89 H89 0.9500 . ?
C90 C94 1.526(6) . ?
C91 C93 1.526(7) . ?
C91 C92 1.535(7) . ?
C91 H91 1.0000 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.540(6) . ?
C94 C96 1.542(6) . ?
C94 H94 1.0000 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C102 1.415(6) . ?
C97 C98 1.417(6) . ?
C98 C99 1.397(6) . ?
C98 C103 1.512(6) . ?
C99 C100 1.373(6) . ?
C99 H99 0.9500 . ?
C100 C101 1.378(7) . ?
C100 H100 0.9500 . ?
C101 C102 1.398(6) . ?
C101 H101 0.9500 . ?
C102 C106 1.526(6) . ?
C103 C104 1.534(6) . ?
C103 C105 1.536(6) . ?
C103 H103 1.0000 . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C106 C108 1.537(7) . ?
C106 C107 1.540(7) . ?
C106 H106 1.0000 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
C109 C110 1.409(6) . ?
C109 C114 1.420(6) . ?
C110 C111 1.394(6) . ?
C110 C115 1.520(6) . ?
C111 C112 1.376(6) . ?
C111 H111 0.9500 . ?
C112 C113 1.389(6) . ?
C112 H112 0.9500 . ?
C113 C114 1.385(6) . ?
C113 H113 0.9500 . ?
C114 C127 1.507(6) . ?
C115 C120 1.396(6) . ?
C115 C116 1.416(6) . ?
C116 C117 1.389(6) . ?
C116 C121 1.514(6) . ?
C117 C118 1.382(7) . ?
C117 H117 0.9500 . ?
C118 C119 1.373(6) . ?
C118 H118 0.9500 . ?
C119 C120 1.398(6) . ?
C119 H119 0.9500 . ?
C120 C124 1.523(6) . ?
C121 C122 1.522(7) . ?
C121 C123 1.541(7) . ?
C121 H121 1.0000 . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C124 C126 1.534(6) . ?
C124 C125 1.538(6) . ?
C124 H124 1.0000 . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C125 H12I 0.9800 . ?
C126 H12J 0.9800 . ?
C126 H12K 0.9800 . ?
C126 H12L 0.9800 . ?
C127 C128 1.401(6) . ?
C127 C132 1.425(6) . ?
C128 C129 1.410(6) . ?
C128 C133 1.512(7) . ?
C129 C130 1.374(7) . ?
C129 H129 0.9500 . ?
C130 C131 1.387(7) . ?
C130 H130 0.9500 . ?
C131 C132 1.395(6) . ?
C131 H131 0.9500 . ?
C132 C136 1.524(6) . ?
C133 C134 1.532(6) . ?
C133 C135 1.547(7) . ?
C133 H133 1.0000 . ?
C134 H13A 0.9800 . ?
C134 H13B 0.9800 . ?
C134 H13C 0.9800 . ?
C135 H13D 0.9800 . ?
C135 H13E 0.9800 . ?
C135 H13F 0.9800 . ?
C136 C138 1.531(7) . ?
C136 C137 1.532(6) . ?
C136 H136 1.0000 . ?
C137 H13G 0.9800 . ?
C137 H13H 0.9800 . ?
C137 H13I 0.9800 . ?
C138 H13J 0.9800 . ?
C138 H13K 0.9800 . ?
C138 H13L 0.9800 . ?
C141 C142 1.478(8) . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C142 O142 1.407(6) . ?
C142 H14D 0.9900 . ?
C142 H14E 0.9900 . ?
O142 C143 1.425(6) . ?
C143 C144 1.498(7) . ?
C143 H14F 0.9900 . ?
C143 H14G 0.9900 . ?
C144 H14H 0.9800 . ?
C144 H14I 0.9800 . ?
C144 H14J 0.9800 . ?
C151 C152 1.486(7) . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C152 O152 1.430(6) . ?
C152 H15D 0.9900 . ?
C152 H15E 0.9900 . ?
O152 C153 1.393(7) . ?
C153 C154 1.512(8) . ?
C153 H15F 0.9900 . ?
C153 H15G 0.9900 . ?
C154 H15H 0.9800 . ?
C154 H15I 0.9800 . ?
C154 H15J 0.9800 . ?

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
C9 Sn1 C2 110.21(16) . . ?
C2 C1 C39 135.4(4) . . ?
C2 C1 H1 112.3 . . ?
C39 C1 H1 112.3 . . ?
C1 C2 C3 125.9(4) . . ?
C1 C2 Sn1 104.3(3) . . ?
C3 C2 Sn1 129.5(3) . . ?
C4 C3 C8 120.0 . . ?
C4 C3 C2 120.2(2) . . ?
C8 C3 C2 119.4(2) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
C2B Sn1B C39 105.0(11) . . ?
C2B C1B C9 142(6) . . ?
C2B C1B H1B 109.0 . . ?
C9 C1B H1B 109.0 . . ?
C1B C2B C3B 128(3) . . ?
C1B C2B Sn1B 107(2) . . ?
C3B C2B Sn1B 122(2) . . ?
C4B C3B C8B 120.0 . . ?
C4B C3B C2B 120(2) . . ?
C8B C3B C2B 120(2) . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C5B C6B C7B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C8B C7B C6B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C7B C8B C3B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C3B C8B H8B 120.0 . . ?
C14 C9 C10 118.7(4) . . ?
C14 C9 C1B 122(3) . . ?
C10 C9 C1B 118(3) . . ?
C14 C9 Sn1 110.1(3) . . ?
C10 C9 Sn1 129.2(3) . . ?
C11 C10 C9 119.1(4) . . ?
C11 C10 C15 119.8(4) . . ?
C9 C10 C15 120.9(4) . . ?
C10 C11 C12 121.4(4) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 119.4(4) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 120.1(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C9 121.2(4) . . ?
C13 C14 C27 121.8(4) . . ?
C9 C14 C27 116.9(4) . . ?
C16 C15 C20 120.4(4) . . ?
C16 C15 C10 118.6(4) . . ?
C20 C15 C10 120.8(4) . . ?
C17 C16 C15 118.9(4) . . ?
C17 C16 C21 118.8(4) . . ?
C15 C16 C21 122.0(4) . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.6(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 121.1(4) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C15 118.3(4) . . ?
C19 C20 C24 119.0(4) . . ?
C15 C20 C24 122.7(4) . . ?
C16 C21 C23 110.3(4) . . ?
C16 C21 C22 114.2(4) . . ?
C23 C21 C22 109.9(4) . . ?
C16 C21 H21 107.4 . . ?
C23 C21 H21 107.4 . . ?
C22 C21 H21 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C25 112.3(4) . . ?
C20 C24 C26 111.4(4) . . ?
C25 C24 C26 109.7(4) . . ?
C20 C24 H24 107.8 . . ?
C25 C24 H24 107.8 . . ?
C26 C24 H24 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 120.0(4) . . ?
C28 C27 C14 121.0(4) . . ?
C32 C27 C14 119.0(4) . . ?
C29 C28 C27 118.6(4) . . ?
C29 C28 C33 120.3(4) . . ?
C27 C28 C33 121.1(4) . . ?
C30 C29 C28 121.3(4) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C31 C30 C29 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.8(5) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C27 119.3(4) . . ?
C31 C32 C36 119.0(4) . . ?
C27 C32 C36 121.7(4) . . ?
C28 C33 C35 109.4(4) . . ?
C28 C33 C34 113.2(4) . . ?
C35 C33 C34 110.0(4) . . ?
C28 C33 H33 108.0 . . ?
C35 C33 H33 108.0 . . ?
C34 C33 H33 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 C37 113.3(4) . . ?
C32 C36 C38 109.6(4) . . ?
C37 C36 C38 109.9(4) . . ?
C32 C36 H36 108.0 . . ?
C37 C36 H36 108.0 . . ?
C38 C36 H36 108.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 119.5(4) . . ?
C44 C39 C1 121.5(4) . . ?
C40 C39 C1 118.1(4) . . ?
C44 C39 Sn1B 119.2(4) . . ?
C40 C39 Sn1B 113.3(4) . . ?
C41 C40 C39 119.2(4) . . ?
C41 C40 C45 121.2(4) . . ?
C39 C40 C45 119.5(4) . . ?
C42 C41 C40 121.6(4) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
C41 C42 C43 119.7(4) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C42 C43 C44 120.4(4) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C39 119.7(4) . . ?
C43 C44 C57 119.7(4) . . ?
C39 C44 C57 120.5(4) . . ?
C46 C45 C50 120.4(4) . . ?
C46 C45 C40 121.0(4) . . ?
C50 C45 C40 118.6(4) . . ?
C47 C46 C45 118.2(4) . . ?
C47 C46 C51 119.9(4) . . ?
C45 C46 C51 121.9(4) . . ?
C48 C47 C46 121.4(4) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C49 C48 C47 120.1(4) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 120.4(4) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C49 C50 C45 119.4(4) . . ?
C49 C50 C54 119.8(4) . . ?
C45 C50 C54 120.7(4) . . ?
C46 C51 C53 111.3(4) . . ?
C46 C51 C52 113.5(4) . . ?
C53 C51 C52 108.4(4) . . ?
C46 C51 H51 107.8 . . ?
C53 C51 H51 107.8 . . ?
C52 C51 H51 107.8 . . ?
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 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C56 C54 C55 110.4(4) . . ?
C56 C54 C50 110.4(4) . . ?
C55 C54 C50 114.1(4) . . ?
C56 C54 H54 107.2 . . ?
C55 C54 H54 107.2 . . ?
C50 C54 H54 107.2 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C62 119.8(4) . . ?
C58 C57 C44 119.9(4) . . ?
C62 C57 C44 120.3(4) . . ?
C59 C58 C57 118.9(4) . . ?
C59 C58 C63 120.1(4) . . ?
C57 C58 C63 120.8(4) . . ?
C60 C59 C58 121.3(4) . . ?
C60 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
C61 C60 C59 119.9(4) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C61 C62 121.7(4) . . ?
C60 C61 H61 119.2 . . ?
C62 C61 H61 119.2 . . ?
C61 C62 C57 118.4(4) . . ?
C61 C62 C66 119.5(4) . . ?
C57 C62 C66 122.1(4) . . ?
C65 C63 C64 110.4(5) . . ?
C65 C63 C58 109.4(4) . . ?
C64 C63 C58 113.3(4) . . ?
C65 C63 H63 107.9 . . ?
C64 C63 H63 107.9 . . ?
C58 C63 H63 107.9 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C62 C66 C68 110.7(4) . . ?
C62 C66 C67 114.0(4) . . ?
C68 C66 C67 110.0(4) . . ?
C62 C66 H66 107.3 . . ?
C68 C66 H66 107.3 . . ?
C67 C66 H66 107.3 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C72 Sn71 C79 111.18(17) . . ?
C72 C71 C109 136.5(5) . . ?
C72 C71 H71 111.8 . . ?
C109 C71 H71 111.8 . . ?
C71 C72 C73 126.7(5) . . ?
C71 C72 Sn71 105.4(4) . . ?
C73 C72 Sn71 127.4(3) . . ?
C74 C73 C78 120.0 . . ?
C74 C73 C72 120.4(3) . . ?
C78 C73 C72 119.5(3) . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C76 C77 120.0 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 H76 120.0 . . ?
C78 C77 C76 120.0 . . ?
C78 C77 H77 120.0 . . ?
C76 C77 H77 120.0 . . ?
C77 C78 C73 120.0 . . ?
C77 C78 H78 120.0 . . ?
C73 C78 H78 120.0 . . ?
C72B Sn72 C109 105.7(3) . . ?
C72B C71B C79 144.5(18) . . ?
C72B C71B H71B 107.8 . . ?
C79 C71B H71B 107.8 . . ?
C71B C72B C73B 122.5(13) . . ?
C71B C72B Sn72 108.1(11) . . ?
C73B C72B Sn72 128.8(7) . . ?
C74B C73B C78B 120.0 . . ?
C74B C73B C72B 120.2(4) . . ?
C78B C73B C72B 119.8(4) . . ?
C73B C74B C75B 120.0 . . ?
C73B C74B H74B 120.0 . . ?
C75B C74B H74B 120.0 . . ?
C74B C75B C76B 120.0 . . ?
C74B C75B H75B 120.0 . . ?
C76B C75B H75B 120.0 . . ?
C77B C76B C75B 120.0 . . ?
C77B C76B H76B 120.0 . . ?
C75B C76B H76B 120.0 . . ?
C78B C77B C76B 120.0 . . ?
C78B C77B H77B 120.0 . . ?
C76B C77B H77B 120.0 . . ?
C77B C78B C73B 120.0 . . ?
C77B C78B H78B 120.0 . . ?
C73B C78B H78B 120.0 . . ?
C80 C79 C84 119.2(4) . . ?
C80 C79 C71B 123.9(8) . . ?
C84 C79 C71B 116.9(8) . . ?
C80 C79 Sn71 127.1(3) . . ?
C84 C79 Sn71 109.1(3) . . ?
C79 C80 C81 119.0(4) . . ?
C79 C80 C85 121.7(4) . . ?
C81 C80 C85 119.1(4) . . ?
C82 C81 C80 121.1(4) . . ?
C82 C81 H81 119.4 . . ?
C80 C81 H81 119.4 . . ?
C83 C82 C81 119.8(4) . . ?
C83 C82 H82 120.1 . . ?
C81 C82 H82 120.1 . . ?
C82 C83 C84 120.2(4) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
C83 C84 C79 120.6(4) . . ?
C83 C84 C97 122.6(4) . . ?
C79 C84 C97 116.6(4) . . ?
C90 C85 C86 119.9(4) . . ?
C90 C85 C80 120.7(4) . . ?
C86 C85 C80 119.4(4) . . ?
C87 C86 C85 118.5(4) . . ?
C87 C86 C91 119.3(4) . . ?
C85 C86 C91 122.0(4) . . ?
C88 C87 C86 121.7(4) . . ?
C88 C87 H87 119.2 . . ?
C86 C87 H87 119.2 . . ?
C89 C88 C87 119.7(4) . . ?
C89 C88 H88 120.1 . . ?
C87 C88 H88 120.1 . . ?
C88 C89 C90 121.1(4) . . ?
C88 C89 H89 119.4 . . ?
C90 C89 H89 119.4 . . ?
C89 C90 C85 119.1(4) . . ?
C89 C90 C94 119.1(4) . . ?
C85 C90 C94 121.8(4) . . ?
C86 C91 C93 109.1(4) . . ?
C86 C91 C92 113.2(4) . . ?
C93 C91 C92 110.0(4) . . ?
C86 C91 H91 108.1 . . ?
C93 C91 H91 108.1 . . ?
C92 C91 H91 108.1 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C94 C95 112.4(4) . . ?
C90 C94 C96 110.9(4) . . ?
C95 C94 C96 109.2(4) . . ?
C90 C94 H94 108.1 . . ?
C95 C94 H94 108.1 . . ?
C96 C94 H94 108.1 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C102 C97 C98 120.6(4) . . ?
C102 C97 C84 118.9(4) . . ?
C98 C97 C84 120.4(4) . . ?
C99 C98 C97 117.9(4) . . ?
C99 C98 C103 120.8(4) . . ?
C97 C98 C103 121.2(4) . . ?
C100 C99 C98 121.5(4) . . ?
C100 C99 H99 119.3 . . ?
C98 C99 H99 119.3 . . ?
C99 C100 C101 120.8(4) . . ?
C99 C100 H100 119.6 . . ?
C101 C100 H100 119.6 . . ?
C100 C101 C102 120.5(4) . . ?
C100 C101 H101 119.7 . . ?
C102 C101 H101 119.7 . . ?
C101 C102 C97 118.8(4) . . ?
C101 C102 C106 119.4(4) . . ?
C97 C102 C106 121.5(4) . . ?
C98 C103 C104 113.7(4) . . ?
C98 C103 C105 110.5(4) . . ?
C104 C103 C105 109.6(4) . . ?
C98 C103 H103 107.6 . . ?
C104 C103 H103 107.6 . . ?
C105 C103 H103 107.6 . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
H10A C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C103 C105 H10D 109.5 . . ?
C103 C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
C103 C105 H10F 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C102 C106 C108 109.9(4) . . ?
C102 C106 C107 113.7(4) . . ?
C108 C106 C107 110.0(4) . . ?
C102 C106 H106 107.7 . . ?
C108 C106 H106 107.7 . . ?
C107 C106 H106 107.7 . . ?
C106 C107 H10G 109.5 . . ?
C106 C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C106 C107 H10I 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C106 C108 H10J 109.5 . . ?
C106 C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
C106 C108 H10L 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
C110 C109 C114 119.1(4) . . ?
C110 C109 C71 123.2(4) . . ?
C114 C109 C71 117.5(4) . . ?
C110 C109 Sn72 123.8(3) . . ?
C114 C109 Sn72 111.0(3) . . ?
C111 C110 C109 119.1(4) . . ?
C111 C110 C115 118.0(4) . . ?
C109 C110 C115 122.8(4) . . ?
C112 C111 C110 121.5(4) . . ?
C112 C111 H111 119.3 . . ?
C110 C111 H111 119.3 . . ?
C111 C112 C113 119.8(4) . . ?
C111 C112 H112 120.1 . . ?
C113 C112 H112 120.1 . . ?
C114 C113 C112 120.7(4) . . ?
C114 C113 H113 119.7 . . ?
C112 C113 H113 119.7 . . ?
C113 C114 C109 119.8(4) . . ?
C113 C114 C127 122.0(4) . . ?
C109 C114 C127 118.0(4) . . ?
C120 C115 C116 121.0(4) . . ?
C120 C115 C110 120.6(4) . . ?
C116 C115 C110 118.3(4) . . ?
C117 C116 C115 118.2(4) . . ?
C117 C116 C121 119.7(4) . . ?
C115 C116 C121 121.9(4) . . ?
C118 C117 C116 121.3(4) . . ?
C118 C117 H117 119.4 . . ?
C116 C117 H117 119.4 . . ?
C119 C118 C117 119.8(4) . . ?
C119 C118 H118 120.1 . . ?
C117 C118 H118 120.1 . . ?
C118 C119 C120 121.5(4) . . ?
C118 C119 H119 119.2 . . ?
C120 C119 H119 119.2 . . ?
C115 C120 C119 118.2(4) . . ?
C115 C120 C124 122.1(4) . . ?
C119 C120 C124 119.5(4) . . ?
C116 C121 C122 114.0(4) . . ?
C116 C121 C123 109.0(4) . . ?
C122 C121 C123 111.9(5) . . ?
C116 C121 H121 107.2 . . ?
C122 C121 H121 107.2 . . ?
C123 C121 H121 107.2 . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C120 C124 C126 110.0(4) . . ?
C120 C124 C125 112.5(4) . . ?
C126 C124 C125 109.6(4) . . ?
C120 C124 H124 108.2 . . ?
C126 C124 H124 108.2 . . ?
C125 C124 H124 108.2 . . ?
C124 C125 H12G 109.5 . . ?
C124 C125 H12H 109.5 . . ?
H12G C125 H12H 109.5 . . ?
C124 C125 H12I 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
C124 C126 H12J 109.5 . . ?
C124 C126 H12K 109.5 . . ?
H12J C126 H12K 109.5 . . ?
C124 C126 H12L 109.5 . . ?
H12J C126 H12L 109.5 . . ?
H12K C126 H12L 109.5 . . ?
C128 C127 C132 121.0(4) . . ?
C128 C127 C114 120.9(4) . . ?
C132 C127 C114 118.1(4) . . ?
C127 C128 C129 118.1(4) . . ?
C127 C128 C133 122.4(4) . . ?
C129 C128 C133 119.4(4) . . ?
C130 C129 C128 121.2(5) . . ?
C130 C129 H129 119.4 . . ?
C128 C129 H129 119.4 . . ?
C129 C130 C131 120.2(5) . . ?
C129 C130 H130 119.9 . . ?
C131 C130 H130 119.9 . . ?
C130 C131 C132 121.2(5) . . ?
C130 C131 H131 119.4 . . ?
C132 C131 H131 119.4 . . ?
C131 C132 C127 118.0(4) . . ?
C131 C132 C136 120.9(4) . . ?
C127 C132 C136 121.0(4) . . ?
C128 C133 C134 114.0(4) . . ?
C128 C133 C135 111.2(4) . . ?
C134 C133 C135 108.8(4) . . ?
C128 C133 H133 107.5 . . ?
C134 C133 H133 107.5 . . ?
C135 C133 H133 107.5 . . ?
C133 C134 H13A 109.5 . . ?
C133 C134 H13B 109.5 . . ?
H13A C134 H13B 109.5 . . ?
C133 C134 H13C 109.5 . . ?
H13A C134 H13C 109.5 . . ?
H13B C134 H13C 109.5 . . ?
C133 C135 H13D 109.5 . . ?
C133 C135 H13E 109.5 . . ?
H13D C135 H13E 109.5 . . ?
C133 C135 H13F 109.5 . . ?
H13D C135 H13F 109.5 . . ?
H13E C135 H13F 109.5 . . ?
C132 C136 C138 110.4(4) . . ?
C132 C136 C137 113.3(4) . . ?
C138 C136 C137 110.3(4) . . ?
C132 C136 H136 107.5 . . ?
C138 C136 H136 107.5 . . ?
C137 C136 H136 107.5 . . ?
C136 C137 H13G 109.5 . . ?
C136 C137 H13H 109.5 . . ?
H13G C137 H13H 109.5 . . ?
C136 C137 H13I 109.5 . . ?
H13G C137 H13I 109.5 . . ?
H13H C137 H13I 109.5 . . ?
C136 C138 H13J 109.5 . . ?
C136 C138 H13K 109.5 . . ?
H13J C138 H13K 109.5 . . ?
C136 C138 H13L 109.5 . . ?
H13J C138 H13L 109.5 . . ?
H13K C138 H13L 109.5 . . ?
C142 C141 H14A 109.5 . . ?
C142 C141 H14B 109.5 . . ?
H14A C141 H14B 109.5 . . ?
C142 C141 H14C 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
O142 C142 C141 109.6(5) . . ?
O142 C142 H14D 109.7 . . ?
C141 C142 H14D 109.7 . . ?
O142 C142 H14E 109.7 . . ?
C141 C142 H14E 109.7 . . ?
H14D C142 H14E 108.2 . . ?
C142 O142 C143 113.2(4) . . ?
O142 C143 C144 109.2(4) . . ?
O142 C143 H14F 109.8 . . ?
C144 C143 H14F 109.8 . . ?
O142 C143 H14G 109.8 . . ?
C144 C143 H14G 109.8 . . ?
H14F C143 H14G 108.3 . . ?
C143 C144 H14H 109.5 . . ?
C143 C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
C143 C144 H14J 109.5 . . ?
H14H C144 H14J 109.5 . . ?
H14I C144 H14J 109.5 . . ?
C152 C151 H15A 109.5 . . ?
C152 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C152 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
O152 C152 C151 107.9(4) . . ?
O152 C152 H15D 110.1 . . ?
C151 C152 H15D 110.1 . . ?
O152 C152 H15E 110.1 . . ?
C151 C152 H15E 110.1 . . ?
H15D C152 H15E 108.4 . . ?
C153 O152 C152 112.9(4) . . ?
O152 C153 C154 108.1(5) . . ?
O152 C153 H15F 110.1 . . ?
C154 C153 H15F 110.1 . . ?
O152 C153 H15G 110.1 . . ?
C154 C153 H15G 110.1 . . ?
H15F C153 H15G 108.4 . . ?
C153 C154 H15H 109.5 . . ?
C153 C154 H15I 109.5 . . ?
H15H C154 H15I 109.5 . . ?
C153 C154 H15J 109.5 . . ?
H15H C154 H15J 109.5 . . ?
H15I C154 H15J 109.5 . . ?

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
C39 C1 C2 C3 10.2(8) . . . . ?
C39 C1 C2 Sn1 -164.3(4) . . . . ?
C1 C2 C3 C4 20.3(6) . . . . ?
Sn1 C2 C3 C4 -166.7(2) . . . . ?
C1 C2 C3 C8 -166.7(4) . . . . ?
Sn1 C2 C3 C8 6.4(4) . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C5 173.0(3) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C2 C3 C8 C7 -173.0(3) . . . . ?
C9 C1B C2B C3B 56(15) . . . . ?
C9 C1B C2B Sn1B -141(7) . . . . ?
C1B C2B C3B C4B -159(8) . . . . ?
Sn1B C2B C3B C4B 40(8) . . . . ?
C1B C2B C3B C8B 10(11) . . . . ?
Sn1B C2B C3B C8B -151(5) . . . . ?
C8B C3B C4B C5B 0.0 . . . . ?
C2B C3B C4B C5B 169(7) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C7B 0.0 . . . . ?
C5B C6B C7B C8B 0.0 . . . . ?
C6B C7B C8B C3B 0.0 . . . . ?
C4B C3B C8B C7B 0.0 . . . . ?
C2B C3B C8B C7B -169(7) . . . . ?
C2B C1B C9 C14 49(10) . . . . ?
C2B C1B C9 C10 -118(9) . . . . ?
C14 C9 C10 C11 -3.8(6) . . . . ?
C1B C9 C10 C11 164(2) . . . . ?
Sn1 C9 C10 C11 -166.2(3) . . . . ?
C14 C9 C10 C15 170.7(4) . . . . ?
C1B C9 C10 C15 -21(2) . . . . ?
Sn1 C9 C10 C15 8.3(6) . . . . ?
C9 C10 C11 C12 0.9(6) . . . . ?
C15 C10 C11 C12 -173.6(4) . . . . ?
C10 C11 C12 C13 1.6(7) . . . . ?
C11 C12 C13 C14 -1.1(7) . . . . ?
C12 C13 C14 C9 -1.8(7) . . . . ?
C12 C13 C14 C27 174.3(4) . . . . ?
C10 C9 C14 C13 4.3(6) . . . . ?
C1B C9 C14 C13 -163(2) . . . . ?
Sn1 C9 C14 C13 169.9(3) . . . . ?
C10 C9 C14 C27 -172.0(4) . . . . ?
C1B C9 C14 C27 21(2) . . . . ?
Sn1 C9 C14 C27 -6.5(5) . . . . ?
C11 C10 C15 C16 100.8(5) . . . . ?
C9 C10 C15 C16 -73.6(5) . . . . ?
C11 C10 C15 C20 -74.2(5) . . . . ?
C9 C10 C15 C20 111.4(5) . . . . ?
C20 C15 C16 C17 -3.8(6) . . . . ?
C10 C15 C16 C17 -178.9(4) . . . . ?
C20 C15 C16 C21 169.0(4) . . . . ?
C10 C15 C16 C21 -6.0(6) . . . . ?
C15 C16 C17 C18 2.5(7) . . . . ?
C21 C16 C17 C18 -170.6(4) . . . . ?
C16 C17 C18 C19 -0.1(7) . . . . ?
C17 C18 C19 C20 -0.9(7) . . . . ?
C18 C19 C20 C15 -0.4(7) . . . . ?
C18 C19 C20 C24 177.4(4) . . . . ?
C16 C15 C20 C19 2.8(6) . . . . ?
C10 C15 C20 C19 177.7(4) . . . . ?
C16 C15 C20 C24 -174.9(4) . . . . ?
C10 C15 C20 C24 0.0(6) . . . . ?
C17 C16 C21 C23 82.3(5) . . . . ?
C15 C16 C21 C23 -90.5(5) . . . . ?
C17 C16 C21 C22 -42.0(6) . . . . ?
C15 C16 C21 C22 145.1(4) . . . . ?
C19 C20 C24 C25 44.1(6) . . . . ?
C15 C20 C24 C25 -138.2(4) . . . . ?
C19 C20 C24 C26 -79.3(5) . . . . ?
C15 C20 C24 C26 98.4(5) . . . . ?
C13 C14 C27 C28 90.6(5) . . . . ?
C9 C14 C27 C28 -93.1(5) . . . . ?
C13 C14 C27 C32 -89.0(5) . . . . ?
C9 C14 C27 C32 87.3(5) . . . . ?
C32 C27 C28 C29 -0.8(6) . . . . ?
C14 C27 C28 C29 179.6(4) . . . . ?
C32 C27 C28 C33 176.3(4) . . . . ?
C14 C27 C28 C33 -3.3(6) . . . . ?
C27 C28 C29 C30 1.8(7) . . . . ?
C33 C28 C29 C30 -175.3(4) . . . . ?
C28 C29 C30 C31 -1.1(7) . . . . ?
C29 C30 C31 C32 -0.7(8) . . . . ?
C30 C31 C32 C27 1.7(7) . . . . ?
C30 C31 C32 C36 178.8(5) . . . . ?
C28 C27 C32 C31 -0.9(7) . . . . ?
C14 C27 C32 C31 178.7(4) . . . . ?
C28 C27 C32 C36 -177.9(4) . . . . ?
C14 C27 C32 C36 1.7(7) . . . . ?
C29 C28 C33 C35 90.6(5) . . . . ?
C27 C28 C33 C35 -86.5(5) . . . . ?
C29 C28 C33 C34 -32.5(6) . . . . ?
C27 C28 C33 C34 150.5(4) . . . . ?
C31 C32 C36 C37 40.1(6) . . . . ?
C27 C32 C36 C37 -142.8(5) . . . . ?
C31 C32 C36 C38 -83.0(5) . . . . ?
C27 C32 C36 C38 94.1(5) . . . . ?
C2 C1 C39 C44 -114.5(6) . . . . ?
C2 C1 C39 C40 76.5(7) . . . . ?
C44 C39 C40 C41 1.5(6) . . . . ?
C1 C39 C40 C41 170.7(4) . . . . ?
Sn1B C39 C40 C41 150.3(4) . . . . ?
C44 C39 C40 C45 -175.2(4) . . . . ?
C1 C39 C40 C45 -6.0(6) . . . . ?
Sn1B C39 C40 C45 -26.4(5) . . . . ?
C39 C40 C41 C42 -1.3(6) . . . . ?
C45 C40 C41 C42 175.4(4) . . . . ?
C40 C41 C42 C43 0.7(7) . . . . ?
C41 C42 C43 C44 -0.3(7) . . . . ?
C42 C43 C44 C39 0.6(6) . . . . ?
C42 C43 C44 C57 -176.7(4) . . . . ?
C40 C39 C44 C43 -1.2(6) . . . . ?
C1 C39 C44 C43 -170.0(4) . . . . ?
Sn1B C39 C44 C43 -148.1(4) . . . . ?
C40 C39 C44 C57 176.0(4) . . . . ?
C1 C39 C44 C57 7.2(6) . . . . ?
Sn1B C39 C44 C57 29.1(6) . . . . ?
C41 C40 C45 C46 79.3(5) . . . . ?
C39 C40 C45 C46 -104.0(5) . . . . ?
C41 C40 C45 C50 -102.6(5) . . . . ?
C39 C40 C45 C50 74.0(5) . . . . ?
C50 C45 C46 C47 -3.6(6) . . . . ?
C40 C45 C46 C47 174.4(4) . . . . ?
C50 C45 C46 C51 174.9(4) . . . . ?
C40 C45 C46 C51 -7.1(6) . . . . ?
C45 C46 C47 C48 1.7(7) . . . . ?
C51 C46 C47 C48 -176.8(4) . . . . ?
C46 C47 C48 C49 0.5(7) . . . . ?
C47 C48 C49 C50 -0.7(7) . . . . ?
C48 C49 C50 C45 -1.2(7) . . . . ?
C48 C49 C50 C54 175.3(4) . . . . ?
C46 C45 C50 C49 3.4(6) . . . . ?
C40 C45 C50 C49 -174.6(4) . . . . ?
C46 C45 C50 C54 -173.0(4) . . . . ?
C40 C45 C50 C54 8.9(6) . . . . ?
C47 C46 C51 C53 87.3(5) . . . . ?
C45 C46 C51 C53 -91.3(5) . . . . ?
C47 C46 C51 C52 -35.3(6) . . . . ?
C45 C46 C51 C52 146.2(4) . . . . ?
C49 C50 C54 C56 -97.0(5) . . . . ?
C45 C50 C54 C56 79.5(5) . . . . ?
C49 C50 C54 C55 28.1(6) . . . . ?
C45 C50 C54 C55 -155.5(4) . . . . ?
C43 C44 C57 C58 99.0(5) . . . . ?
C39 C44 C57 C58 -78.3(5) . . . . ?
C43 C44 C57 C62 -79.2(5) . . . . ?
C39 C44 C57 C62 103.5(5) . . . . ?
C62 C57 C58 C59 -2.1(6) . . . . ?
C44 C57 C58 C59 179.7(4) . . . . ?
C62 C57 C58 C63 172.8(4) . . . . ?
C44 C57 C58 C63 -5.4(6) . . . . ?
C57 C58 C59 C60 -0.2(7) . . . . ?
C63 C58 C59 C60 -175.2(4) . . . . ?
C58 C59 C60 C61 1.5(7) . . . . ?
C59 C60 C61 C62 -0.4(7) . . . . ?
C60 C61 C62 C57 -1.9(7) . . . . ?
C60 C61 C62 C66 174.3(4) . . . . ?
C58 C57 C62 C61 3.1(6) . . . . ?
C44 C57 C62 C61 -178.7(4) . . . . ?
C58 C57 C62 C66 -172.9(4) . . . . ?
C44 C57 C62 C66 5.3(6) . . . . ?
C59 C58 C63 C65 80.0(6) . . . . ?
C57 C58 C63 C65 -94.8(5) . . . . ?
C59 C58 C63 C64 -43.6(6) . . . . ?
C57 C58 C63 C64 141.5(5) . . . . ?
C61 C62 C66 C68 -79.2(5) . . . . ?
C57 C62 C66 C68 96.7(5) . . . . ?
C61 C62 C66 C67 45.3(5) . . . . ?
C57 C62 C66 C67 -138.7(4) . . . . ?
C109 C71 C72 C73 14.4(11) . . . . ?
C109 C71 C72 Sn71 -158.3(6) . . . . ?
C71 C72 C73 C74 17.1(8) . . . . ?
Sn71 C72 C73 C74 -171.9(3) . . . . ?
C71 C72 C73 C78 -166.6(5) . . . . ?
Sn71 C72 C73 C78 4.4(6) . . . . ?
C78 C73 C74 C75 0.0 . . . . ?
C72 C73 C74 C75 176.2(5) . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C76 C77 C78 C73 0.0 . . . . ?
C74 C73 C78 C77 0.0 . . . . ?
C72 C73 C78 C77 -176.3(5) . . . . ?
C79 C71B C72B C73B 21(4) . . . . ?
C79 C71B C72B Sn72 -150(2) . . . . ?
C71B C72B C73B C74B -167.0(15) . . . . ?
Sn72 C72B C73B C74B 3(2) . . . . ?
C71B C72B C73B C78B 15(2) . . . . ?
Sn72 C72B C73B C78B -175.3(10) . . . . ?
C78B C73B C74B C75B 0.0 . . . . ?
C72B C73B C74B C75B -178.1(16) . . . . ?
C73B C74B C75B C76B 0.0 . . . . ?
C74B C75B C76B C77B 0.0 . . . . ?
C75B C76B C77B C78B 0.0 . . . . ?
C76B C77B C78B C73B 0.0 . . . . ?
C74B C73B C78B C77B 0.0 . . . . ?
C72B C73B C78B C77B 178.1(16) . . . . ?
C72B C71B C79 C80 -111(3) . . . . ?
C72B C71B C79 C84 71(3) . . . . ?
C84 C79 C80 C81 -0.9(6) . . . . ?
C71B C79 C80 C81 -178.8(11) . . . . ?
Sn71 C79 C80 C81 -154.2(3) . . . . ?
C84 C79 C80 C85 174.6(4) . . . . ?
C71B C79 C80 C85 -3.3(12) . . . . ?
Sn71 C79 C80 C85 21.3(6) . . . . ?
C79 C80 C81 C82 -0.6(7) . . . . ?
C85 C80 C81 C82 -176.2(4) . . . . ?
C80 C81 C82 C83 1.3(7) . . . . ?
C81 C82 C83 C84 -0.4(7) . . . . ?
C82 C83 C84 C79 -1.1(7) . . . . ?
C82 C83 C84 C97 174.8(4) . . . . ?
C80 C79 C84 C83 1.7(7) . . . . ?
C71B C79 C84 C83 179.8(10) . . . . ?
Sn71 C79 C84 C83 159.4(3) . . . . ?
C80 C79 C84 C97 -174.4(4) . . . . ?
C71B C79 C84 C97 3.7(11) . . . . ?
Sn71 C79 C84 C97 -16.6(5) . . . . ?
C79 C80 C85 C90 105.7(5) . . . . ?
C81 C80 C85 C90 -78.8(6) . . . . ?
C79 C80 C85 C86 -77.5(6) . . . . ?
C81 C80 C85 C86 98.0(5) . . . . ?
C90 C85 C86 C87 -1.3(6) . . . . ?
C80 C85 C86 C87 -178.0(4) . . . . ?
C90 C85 C86 C91 172.9(4) . . . . ?
C80 C85 C86 C91 -3.9(6) . . . . ?
C85 C86 C87 C88 1.4(7) . . . . ?
C91 C86 C87 C88 -172.8(4) . . . . ?
C86 C87 C88 C89 -0.7(7) . . . . ?
C87 C88 C89 C90 -0.3(7) . . . . ?
C88 C89 C90 C85 0.4(7) . . . . ?
C88 C89 C90 C94 178.1(4) . . . . ?
C86 C85 C90 C89 0.4(6) . . . . ?
C80 C85 C90 C89 177.1(4) . . . . ?
C86 C85 C90 C94 -177.3(4) . . . . ?
C80 C85 C90 C94 -0.5(6) . . . . ?
C87 C86 C91 C93 77.8(5) . . . . ?
C85 C86 C91 C93 -96.3(5) . . . . ?
C87 C86 C91 C92 -45.0(6) . . . . ?
C85 C86 C91 C92 140.9(5) . . . . ?
C89 C90 C94 C95 42.9(6) . . . . ?
C85 C90 C94 C95 -139.5(4) . . . . ?
C89 C90 C94 C96 -79.6(5) . . . . ?
C85 C90 C94 C96 98.0(5) . . . . ?
C83 C84 C97 C102 -95.9(5) . . . . ?
C79 C84 C97 C102 80.1(5) . . . . ?
C83 C84 C97 C98 89.0(5) . . . . ?
C79 C84 C97 C98 -95.1(5) . . . . ?
C102 C97 C98 C99 -1.1(6) . . . . ?
C84 C97 C98 C99 174.0(4) . . . . ?
C102 C97 C98 C103 174.9(4) . . . . ?
C84 C97 C98 C103 -10.0(6) . . . . ?
C97 C98 C99 C100 -0.2(7) . . . . ?
C103 C98 C99 C100 -176.3(4) . . . . ?
C98 C99 C100 C101 1.6(8) . . . . ?
C99 C100 C101 C102 -1.7(8) . . . . ?
C100 C101 C102 C97 0.3(7) . . . . ?
C100 C101 C102 C106 174.0(4) . . . . ?
C98 C97 C102 C101 1.0(7) . . . . ?
C84 C97 C102 C101 -174.1(4) . . . . ?
C98 C97 C102 C106 -172.5(4) . . . . ?
C84 C97 C102 C106 12.4(6) . . . . ?
C99 C98 C103 C104 -32.7(6) . . . . ?
C97 C98 C103 C104 151.4(4) . . . . ?
C99 C98 C103 C105 91.0(5) . . . . ?
C97 C98 C103 C105 -84.9(5) . . . . ?
C101 C102 C106 C108 -88.7(5) . . . . ?
C97 C102 C106 C108 84.7(5) . . . . ?
C101 C102 C106 C107 35.0(6) . . . . ?
C97 C102 C106 C107 -151.5(4) . . . . ?
C72 C71 C109 C110 -113.4(7) . . . . ?
C72 C71 C109 C114 72.0(9) . . . . ?
C114 C109 C110 C111 -3.2(6) . . . . ?
C71 C109 C110 C111 -177.7(5) . . . . ?
Sn72 C109 C110 C111 -153.2(3) . . . . ?
C114 C109 C110 C115 173.3(4) . . . . ?
C71 C109 C110 C115 -1.2(7) . . . . ?
Sn72 C109 C110 C115 23.3(6) . . . . ?
C109 C110 C111 C112 2.3(6) . . . . ?
C115 C110 C111 C112 -174.4(4) . . . . ?
C110 C111 C112 C113 0.3(7) . . . . ?
C111 C112 C113 C114 -1.8(7) . . . . ?
C112 C113 C114 C109 0.9(6) . . . . ?
C112 C113 C114 C127 176.0(4) . . . . ?
C110 C109 C114 C113 1.6(6) . . . . ?
C71 C109 C114 C113 176.5(4) . . . . ?
Sn72 C109 C114 C113 155.3(3) . . . . ?
C110 C109 C114 C127 -173.7(4) . . . . ?
C71 C109 C114 C127 1.1(6) . . . . ?
Sn72 C109 C114 C127 -20.1(5) . . . . ?
C111 C110 C115 C120 -78.9(5) . . . . ?
C109 C110 C115 C120 104.5(5) . . . . ?
C111 C110 C115 C116 97.0(5) . . . . ?
C109 C110 C115 C116 -79.5(6) . . . . ?
C120 C115 C116 C117 1.0(6) . . . . ?
C110 C115 C116 C117 -174.9(4) . . . . ?
C120 C115 C116 C121 175.1(4) . . . . ?
C110 C115 C116 C121 -0.9(6) . . . . ?
C115 C116 C117 C118 0.2(7) . . . . ?
C121 C116 C117 C118 -174.0(4) . . . . ?
C116 C117 C118 C119 -1.2(7) . . . . ?
C117 C118 C119 C120 1.0(7) . . . . ?
C116 C115 C120 C119 -1.1(6) . . . . ?
C110 C115 C120 C119 174.7(4) . . . . ?
C116 C115 C120 C124 -176.0(4) . . . . ?
C110 C115 C120 C124 -0.1(6) . . . . ?
C118 C119 C120 C115 0.1(7) . . . . ?
C118 C119 C120 C124 175.1(4) . . . . ?
C117 C116 C121 C122 -44.3(6) . . . . ?
C115 C116 C121 C122 141.7(5) . . . . ?
C117 C116 C121 C123 81.6(5) . . . . ?
C115 C116 C121 C123 -92.4(5) . . . . ?
C115 C120 C124 C126 103.6(5) . . . . ?
C119 C120 C124 C126 -71.2(5) . . . . ?
C115 C120 C124 C125 -133.9(4) . . . . ?
C119 C120 C124 C125 51.3(5) . . . . ?
C113 C114 C127 C128 80.6(6) . . . . ?
C109 C114 C127 C128 -104.2(5) . . . . ?
C113 C114 C127 C132 -101.3(5) . . . . ?
C109 C114 C127 C132 74.0(5) . . . . ?
C132 C127 C128 C129 -5.6(7) . . . . ?
C114 C127 C128 C129 172.5(4) . . . . ?
C132 C127 C128 C133 172.9(4) . . . . ?
C114 C127 C128 C133 -9.0(7) . . . . ?
C127 C128 C129 C130 1.5(7) . . . . ?
C133 C128 C129 C130 -177.1(5) . . . . ?
C128 C129 C130 C131 2.7(8) . . . . ?
C129 C130 C131 C132 -2.9(8) . . . . ?
C130 C131 C132 C127 -1.2(7) . . . . ?
C130 C131 C132 C136 175.6(5) . . . . ?
C128 C127 C132 C131 5.5(7) . . . . ?
C114 C127 C132 C131 -172.7(4) . . . . ?
C128 C127 C132 C136 -171.3(4) . . . . ?
C114 C127 C132 C136 10.5(6) . . . . ?
C127 C128 C133 C134 148.2(4) . . . . ?
C129 C128 C133 C134 -33.3(6) . . . . ?
C127 C128 C133 C135 -88.3(5) . . . . ?
C129 C128 C133 C135 90.2(5) . . . . ?
C131 C132 C136 C138 -95.1(5) . . . . ?
C127 C132 C136 C138 81.6(5) . . . . ?
C131 C132 C136 C137 29.3(6) . . . . ?
C127 C132 C136 C137 -154.0(4) . . . . ?
C141 C142 O142 C143 -175.8(5) . . . . ?
C142 O142 C143 C144 179.8(5) . . . . ?
C151 C152 O152 C153 -179.5(5) . . . . ?
C152 O152 C153 C154 174.6(5) . . . . ?

_refine_diff_density_max         0.678
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.082



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_WZ14FMI
_database_code_depnum_ccdc_archive 'CCDC 2271752'
loop_
_audit_author_name
_audit_author_address
'James C. Fettinger'
;UC Davis
United States of America
;
_audit_update_record             
;
2023-06-22 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H48 Sn, 0.5(C4 H10 O)'
_chemical_formula_sum            'C46 H53 O0.50 Sn'
_chemical_formula_weight         732.57

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6825(11)
_cell_length_b                   11.7854(13)
_cell_length_c                   18.190(2)
_cell_angle_alpha                90.3576(17)
_cell_angle_beta                 100.7821(17)
_cell_angle_gamma                107.7753(15)
_cell_volume                     1937.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9914
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      30.73

_exptl_crystal_description       Block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             766
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.331
_exptl_crystal_size_min          0.266
_exptl_absorpt_coefficient_mu    0.691
_shelx_estimated_absorpt_T_min   0.779
_shelx_estimated_absorpt_T_max   0.838
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7993
_exptl_absorpt_correction_T_max  0.8472
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23310
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.212
_diffrn_reflns_theta_max         30.748
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11955
_reflns_number_gt                10872
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Apex3 (2019.1) (Bruker, 2019)'
_computing_cell_refinement       'SAINT (8.38a) (Bruker, 2017)'
_computing_data_reduction        'SAINT (8.38a) (Bruker, 2017)'
_computing_structure_solution    
'SHELXT (Sheldrick, 2015) Acta Cryst., A71, 3-8'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0309P)²+0.5405P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11955
_refine_ls_number_parameters     459
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0632
_refine_ls_wR_factor_gt          0.0613
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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_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_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) . . . . ?

_refine_diff_density_max         0.538
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.063



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
