# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 
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data_CL18FMI
_database_code_depnum_ccdc_archive 'CCDC 1855970'
_audit_update_record             
;
2018-07-15 deposited with the CCDC.
2018-11-28 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         'C62 H78 Sn'
_chemical_formula_sum            'C62 H78 Sn'
_chemical_formula_weight         941.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   16.2901(9)
_cell_length_b                   15.1083(8)
_cell_length_c                   21.8016(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5365.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9645
_cell_measurement_theta_min      2.970
_cell_measurement_theta_max      30.311

_exptl_crystal_description       Parallelepiped
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.257
_exptl_absorpt_coefficient_mu    0.512
_shelx_estimated_absorpt_T_min   0.827
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7949
_exptl_absorpt_correction_T_max  0.8879
_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 APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63919
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.248
_diffrn_reflns_theta_max         30.628
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16425
_reflns_number_gt                15193
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.998

_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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Apex3 (2017.3) (Bruker, 2017)'
_computing_cell_refinement       'SAINT (8.37a) (Bruker, 2016)'
_computing_data_reduction        'SAINT (8.37a) (Bruker, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0156P)²+5.1470P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 6675 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.004(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16425
_refine_ls_number_parameters     612
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.0942
_refine_ls_wR_factor_gt          0.0928
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.123
_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 0.78842(2) 0.53668(2) 0.43464(2) 0.03573(7) Uani 0.82 1 d D U P A 1
Sn2 Sn 0.77957(10) 0.50236(10) 0.57224(7) 0.0342(3) Uani 0.18 1 d D . P A 2
C1 C 0.7590(2) 0.4122(2) 0.38790(15) 0.0261(6) Uani 1 1 d D . . . .
C2 C 0.7151(2) 0.4185(2) 0.33252(16) 0.0296(6) Uani 1 1 d . . . . .
C3 C 0.7009(2) 0.3428(2) 0.29687(17) 0.0333(7) Uani 1 1 d . . . . .
H3 H 0.670665 0.347210 0.259729 0.040 Uiso 1 1 calc R U . . .
C4 C 0.7311(2) 0.2612(3) 0.31601(17) 0.0340(8) Uani 1 1 d . . . . .
H4 H 0.720853 0.209744 0.292205 0.041 Uiso 1 1 calc R U . . .
C5 C 0.7763(2) 0.2549(2) 0.36983(16) 0.0313(7) Uani 1 1 d . . . . .
H5 H 0.797621 0.199180 0.382206 0.038 Uiso 1 1 calc R U . . .
C6 C 0.7908(2) 0.3299(2) 0.40611(15) 0.0267(6) Uani 1 1 d . . . . .
C7 C 0.6877(3) 0.5089(2) 0.31164(18) 0.0347(8) Uani 1 1 d . . . . .
C8 C 0.6107(3) 0.5429(3) 0.33018(18) 0.0422(9) Uani 1 1 d . . . . .
C9 C 0.5896(4) 0.6279(3) 0.3119(2) 0.0597(14) Uani 1 1 d . . . . .
H9 H 0.538460 0.651812 0.324749 0.072 Uiso 1 1 calc R U . . .
C10 C 0.6403(4) 0.6786(3) 0.2758(3) 0.0685(16) Uani 1 1 d . . . . .
H10 H 0.623661 0.736210 0.263536 0.082 Uiso 1 1 calc R U . . .
C11 C 0.7155(4) 0.6456(3) 0.2574(3) 0.0592(15) Uani 1 1 d . . . . .
H11 H 0.750547 0.681182 0.232850 0.071 Uiso 1 1 calc R U . . .
C12 C 0.7406(3) 0.5606(3) 0.2743(2) 0.0433(10) Uani 1 1 d . . . . .
C13 C 0.5507(3) 0.4853(3) 0.36559(19) 0.0459(10) Uani 1 1 d . . . . .
H13 H 0.582954 0.443914 0.392071 0.055 Uiso 1 1 calc R U . . .
C14 C 0.4997(3) 0.4296(3) 0.3203(2) 0.0467(10) Uani 1 1 d . . . . .
H14A H 0.469288 0.469068 0.292772 0.070 Uiso 1 1 calc R U . . .
H14B H 0.460982 0.392524 0.343131 0.070 Uiso 1 1 calc R U . . .
H14C H 0.536424 0.391889 0.296116 0.070 Uiso 1 1 calc R U . . .
C15 C 0.4925(3) 0.5371(4) 0.4064(2) 0.0675(16) Uani 1 1 d . . . . .
H15A H 0.523724 0.580291 0.430461 0.101 Uiso 1 1 calc R U . . .
H15B H 0.463962 0.496384 0.434092 0.101 Uiso 1 1 calc R U . . .
H15C H 0.452194 0.568190 0.380850 0.101 Uiso 1 1 calc R U . . .
C16 C 0.8211(3) 0.5234(3) 0.2506(3) 0.0569(13) Uani 1 1 d . . . . .
H16 H 0.827797 0.462876 0.268435 0.068 Uiso 1 1 calc R U . . .
C17 C 0.8958(4) 0.5779(6) 0.2696(4) 0.094(2) Uani 1 1 d . . . . .
H17A H 0.893330 0.636157 0.250010 0.140 Uiso 1 1 calc R U . . .
H17B H 0.945972 0.547274 0.256868 0.140 Uiso 1 1 calc R U . . .
H17C H 0.895913 0.585152 0.314315 0.140 Uiso 1 1 calc R U . . .
C18 C 0.8172(4) 0.5133(6) 0.1806(3) 0.089(2) Uani 1 1 d . . . . .
H18A H 0.769032 0.477947 0.169470 0.133 Uiso 1 1 calc R U . . .
H18B H 0.867021 0.483644 0.166015 0.133 Uiso 1 1 calc R U . . .
H18C H 0.813079 0.571941 0.161585 0.133 Uiso 1 1 calc R U . . .
C19 C 0.8412(2) 0.3249(2) 0.46366(16) 0.0273(6) Uani 1 1 d . . . . .
C20 C 0.9221(2) 0.3598(2) 0.46365(17) 0.0309(7) Uani 1 1 d . . . . .
C21 C 0.9664(2) 0.3585(3) 0.5180(2) 0.0400(9) Uani 1 1 d . . . . .
H21 H 1.020535 0.381979 0.518511 0.048 Uiso 1 1 calc R U . . .
C22 C 0.9338(3) 0.3240(3) 0.5713(2) 0.0481(10) Uani 1 1 d . . . . .
H22 H 0.965227 0.324273 0.607987 0.058 Uiso 1 1 calc R U . . .
C23 C 0.8538(2) 0.2882(3) 0.5714(2) 0.0400(8) Uani 1 1 d . . . . .
H23 H 0.831175 0.264643 0.608126 0.048 Uiso 1 1 calc R U . . .
C24 C 0.8082(2) 0.2876(2) 0.51748(17) 0.0295(7) Uani 1 1 d . . . . .
C25 C 0.9634(2) 0.3906(3) 0.40530(18) 0.0380(8) Uani 1 1 d . . . . .
H25 H 0.919187 0.410456 0.376562 0.046 Uiso 1 1 calc R U . . .
C26 C 1.0228(3) 0.4683(3) 0.4137(2) 0.0525(11) Uani 1 1 d . . . . .
H26A H 0.994682 0.516701 0.435019 0.079 Uiso 1 1 calc R U . . .
H26B H 1.041501 0.488919 0.373426 0.079 Uiso 1 1 calc R U . . .
H26C H 1.070116 0.448978 0.437963 0.079 Uiso 1 1 calc R U . . .
C27 C 1.0076(4) 0.3116(4) 0.3749(3) 0.0698(16) Uani 1 1 d . . . . .
H27A H 1.048484 0.287521 0.403385 0.105 Uiso 1 1 calc R U . . .
H27B H 1.034987 0.331532 0.337383 0.105 Uiso 1 1 calc R U . . .
H27C H 0.967420 0.265601 0.364803 0.105 Uiso 1 1 calc R U . . .
C28 C 0.7234(2) 0.2444(2) 0.51817(18) 0.0309(7) Uani 1 1 d . . . . .
H28 H 0.694218 0.261788 0.479632 0.037 Uiso 1 1 calc R U . . .
C29 C 0.6703(3) 0.2736(3) 0.5727(2) 0.0424(9) Uani 1 1 d . . . . .
H29A H 0.697255 0.256285 0.611114 0.064 Uiso 1 1 calc R U . . .
H29B H 0.616409 0.245052 0.570145 0.064 Uiso 1 1 calc R U . . .
H29C H 0.663470 0.338000 0.571818 0.064 Uiso 1 1 calc R U . . .
C30 C 0.7327(3) 0.1428(3) 0.5182(2) 0.0452(10) Uani 1 1 d . . . . .
H30A H 0.761844 0.124185 0.481067 0.068 Uiso 1 1 calc R U . . .
H30B H 0.678272 0.115266 0.519154 0.068 Uiso 1 1 calc R U . . .
H30C H 0.763981 0.124485 0.554453 0.068 Uiso 1 1 calc R U . . .
C31 C 0.7090(2) 0.6074(2) 0.61230(16) 0.0285(7) Uani 1 1 d D . . . .
C32 C 0.6532(2) 0.5928(2) 0.66081(16) 0.0306(7) Uani 1 1 d . . . . .
C33 C 0.6261(2) 0.6635(2) 0.69601(16) 0.0306(7) Uani 1 1 d . . . . .
H33 H 0.587306 0.653288 0.727741 0.037 Uiso 1 1 calc R U . . .
C34 C 0.6545(2) 0.7489(2) 0.68588(16) 0.0312(7) Uani 1 1 d . . . . .
H34 H 0.634999 0.796704 0.710179 0.037 Uiso 1 1 calc R U . . .
C35 C 0.7114(2) 0.7637(2) 0.64012(16) 0.0302(7) Uani 1 1 d . . . . .
H35 H 0.731645 0.821890 0.633573 0.036 Uiso 1 1 calc R U . . .
C36 C 0.7399(2) 0.6943(2) 0.60311(16) 0.0268(6) Uani 1 1 d . . . . .
C37 C 0.6284(3) 0.5004(2) 0.67946(19) 0.0382(8) Uani 1 1 d . . . . .
C38 C 0.5546(3) 0.4627(3) 0.65701(19) 0.0433(9) Uani 1 1 d . . . . .
C39 C 0.5329(4) 0.3780(3) 0.6779(2) 0.0566(13) Uani 1 1 d . . . . .
H39 H 0.483368 0.351754 0.663737 0.068 Uiso 1 1 calc R U . . .
C40 C 0.5819(4) 0.3323(3) 0.7185(2) 0.0635(16) Uani 1 1 d . . . . .
H40 H 0.566009 0.274960 0.731787 0.076 Uiso 1 1 calc R U . . .
C41 C 0.6538(4) 0.3693(3) 0.7399(2) 0.0592(14) Uani 1 1 d . . . . .
H41 H 0.687240 0.336985 0.767715 0.071 Uiso 1 1 calc R U . . .
C42 C 0.6781(3) 0.4539(3) 0.7210(2) 0.0437(10) Uani 1 1 d . . . . .
C43 C 0.4971(3) 0.5123(3) 0.6138(2) 0.0487(11) Uani 1 1 d . . . . .
H43 H 0.528306 0.562745 0.595449 0.058 Uiso 1 1 calc R U . . .
C44 C 0.4644(4) 0.4549(4) 0.5611(3) 0.0729(17) Uani 1 1 d . . . . .
H44A H 0.510543 0.432947 0.536619 0.109 Uiso 1 1 calc R U . . .
H44B H 0.428057 0.490437 0.535100 0.109 Uiso 1 1 calc R U . . .
H44C H 0.433741 0.404696 0.577992 0.109 Uiso 1 1 calc R U . . .
C45 C 0.4249(4) 0.5505(5) 0.6497(3) 0.0723(17) Uani 1 1 d . . . . .
H45A H 0.391416 0.587423 0.622420 0.109 Uiso 1 1 calc R U . . .
H45B H 0.445586 0.586640 0.683654 0.109 Uiso 1 1 calc R U . . .
H45C H 0.391294 0.502137 0.665953 0.109 Uiso 1 1 calc R U . . .
C46 C 0.7561(3) 0.4939(3) 0.7478(2) 0.0502(11) Uani 1 1 d . . . . .
H46 H 0.763959 0.553073 0.728065 0.060 Uiso 1 1 calc R U . . .
C47 C 0.8323(4) 0.4383(5) 0.7331(4) 0.086(2) Uani 1 1 d . . . . .
H47A H 0.826704 0.379607 0.751772 0.128 Uiso 1 1 calc R U . . .
H47B H 0.881234 0.467660 0.749621 0.128 Uiso 1 1 calc R U . . .
H47C H 0.837817 0.432103 0.688559 0.128 Uiso 1 1 calc R U . . .
C48 C 0.7477(4) 0.5097(4) 0.8170(2) 0.0609(13) Uani 1 1 d . . . . .
H48A H 0.698963 0.545992 0.824894 0.091 Uiso 1 1 calc R U . . .
H48B H 0.796590 0.540499 0.832138 0.091 Uiso 1 1 calc R U . . .
H48C H 0.742129 0.452754 0.838050 0.091 Uiso 1 1 calc R U . . .
C49 C 0.8049(2) 0.7131(2) 0.55562(17) 0.0302(7) Uani 1 1 d . . . . .
C50 C 0.8864(2) 0.6850(2) 0.56749(18) 0.0347(8) Uani 1 1 d . . . . .
C51 C 0.9466(3) 0.7067(3) 0.5244(3) 0.0546(12) Uani 1 1 d . . . . .
H51 H 1.001408 0.686882 0.530370 0.065 Uiso 1 1 calc R U . . .
C52 C 0.9276(3) 0.7567(4) 0.4731(3) 0.0676(16) Uani 1 1 d . . . . .
H52 H 0.969675 0.771801 0.444839 0.081 Uiso 1 1 calc R U . . .
C53 C 0.8481(3) 0.7849(4) 0.4625(3) 0.0603(13) Uani 1 1 d . . . . .
H53 H 0.836135 0.819549 0.427317 0.072 Uiso 1 1 calc R U . . .
C54 C 0.7854(2) 0.7627(3) 0.5033(2) 0.0404(9) Uani 1 1 d . . . . .
C55 C 0.9091(3) 0.6389(3) 0.6265(2) 0.0445(10) Uani 1 1 d . . . . .
H55 H 0.860442 0.603640 0.640135 0.053 Uiso 1 1 calc R U . . .
C56 C 0.9821(3) 0.5743(4) 0.6190(3) 0.0747(18) Uani 1 1 d . . . . .
H56A H 0.972180 0.535553 0.583724 0.112 Uiso 1 1 calc R U . . .
H56B H 0.987629 0.538308 0.656190 0.112 Uiso 1 1 calc R U . . .
H56C H 1.032670 0.608053 0.612378 0.112 Uiso 1 1 calc R U . . .
C57 C 0.9287(3) 0.7046(5) 0.6765(3) 0.0757(18) Uani 1 1 d . . . . .
H57A H 0.971678 0.745159 0.662272 0.114 Uiso 1 1 calc R U . . .
H57B H 0.948028 0.673004 0.713023 0.114 Uiso 1 1 calc R U . . .
H57C H 0.879272 0.738482 0.686757 0.114 Uiso 1 1 calc R U . . .
C58 C 0.6988(2) 0.7979(3) 0.4910(2) 0.0421(9) Uani 1 1 d . . . . .
H58 H 0.660665 0.769213 0.520974 0.051 Uiso 1 1 calc R U . . .
C59 C 0.6683(3) 0.7760(3) 0.4262(2) 0.0556(12) Uani 1 1 d . . . . .
H59A H 0.709371 0.794899 0.396125 0.083 Uiso 1 1 calc R U . . .
H59B H 0.616519 0.807154 0.418544 0.083 Uiso 1 1 calc R U . . .
H59C H 0.659478 0.712081 0.422668 0.083 Uiso 1 1 calc R U . . .
C60 C 0.6959(3) 0.8981(3) 0.5020(2) 0.0527(11) Uani 1 1 d . . . . .
H60A H 0.714546 0.911103 0.543743 0.079 Uiso 1 1 calc R U . . .
H60B H 0.639423 0.919256 0.496780 0.079 Uiso 1 1 calc R U . . .
H60C H 0.731745 0.927936 0.472420 0.079 Uiso 1 1 calc R U . . .
C61 C 0.6912(3) 0.5334(4) 0.5056(2) 0.0393(11) Uani 0.82 1 d D . P A 1
H61A H 0.655159 0.585853 0.501573 0.047 Uiso 0.82 1 calc R U P A 1
H61B H 0.657176 0.479553 0.500758 0.047 Uiso 0.82 1 calc R U P A 1
C62 C 0.7333(3) 0.5333(3) 0.5687(2) 0.0312(8) Uani 0.82 1 d D U P A 1
H62A H 0.721359 0.476113 0.588962 0.037 Uiso 0.82 1 calc R U P A 1
H62B H 0.793363 0.536356 0.562184 0.037 Uiso 0.82 1 calc R U P A 1
C61B C 0.7667(12) 0.4919(11) 0.4286(9) 0.035(2) Uani 0.18 1 d D U P A 2
H61C H 0.758373 0.544815 0.402600 0.042 Uiso 0.18 1 calc R U P A 2
H61D H 0.824138 0.493974 0.443441 0.042 Uiso 0.18 1 calc R U P A 2
C62B C 0.7104(10) 0.5016(13) 0.4850(6) 0.031(2) Uani 0.18 1 d D U P A 2
H62C H 0.670674 0.451979 0.485596 0.038 Uiso 0.18 1 calc R U P A 2
H62D H 0.678901 0.557352 0.481484 0.038 Uiso 0.18 1 calc R U P A 2


_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 C1 2.192(3) . ?
Sn1 C61 2.214(5) . ?
Sn2 C31 2.145(4) . ?
Sn2 C62B 2.210(12) . ?
C1 C6 1.404(5) . ?
C1 C2 1.407(5) . ?
C1 C61B 1.500(17) . ?
C2 C3 1.402(5) . ?
C2 C7 1.507(5) . ?
C3 C4 1.391(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(5) . ?
C5 H5 0.9500 . ?
C6 C19 1.502(5) . ?
C7 C8 1.414(6) . ?
C7 C12 1.422(6) . ?
C8 C9 1.389(6) . ?
C8 C13 1.520(7) . ?
C9 C10 1.373(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(6) . ?
C11 H11 0.9500 . ?
C12 C16 1.517(7) . ?
C13 C15 1.517(6) . ?
C13 C14 1.540(6) . ?
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 1.526(7) . ?
C16 C18 1.535(9) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.409(5) . ?
C19 C20 1.418(5) . ?
C20 C21 1.388(5) . ?
C20 C25 1.512(5) . ?
C21 C22 1.381(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.411(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(5) . ?
C23 H23 0.9500 . ?
C24 C28 1.528(5) . ?
C25 C26 1.532(6) . ?
C25 C27 1.543(7) . ?
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 1.535(5) . ?
C28 C30 1.542(5) . ?
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 1.412(5) . ?
C31 C36 1.420(5) . ?
C31 C62 1.521(5) . ?
C32 C33 1.387(5) . ?
C32 C37 1.510(5) . ?
C33 C34 1.389(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.402(5) . ?
C35 H35 0.9500 . ?
C36 C49 1.508(5) . ?
C37 C42 1.404(6) . ?
C37 C38 1.417(6) . ?
C38 C39 1.403(6) . ?
C38 C43 1.526(7) . ?
C39 C40 1.377(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.380(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.400(6) . ?
C41 H41 0.9500 . ?
C42 C46 1.524(7) . ?
C43 C45 1.526(7) . ?
C43 C44 1.534(7) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C48 1.532(7) . ?
C46 C47 1.533(7) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.401(5) . ?
C49 C50 1.417(5) . ?
C50 C51 1.398(6) . ?
C50 C55 1.510(6) . ?
C51 C52 1.384(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.382(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.395(6) . ?
C53 H53 0.9500 . ?
C54 C58 1.532(6) . ?
C55 C57 1.509(7) . ?
C55 C56 1.547(6) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.533(7) . ?
C58 C60 1.533(7) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.537(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C61B C62B 1.542(13) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?

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
C1 Sn1 C61 98.59(15) . . ?
C31 Sn2 C62B 94.7(5) . . ?
C6 C1 C2 119.3(3) . . ?
C6 C1 C61B 120.8(9) . . ?
C2 C1 C61B 119.7(9) . . ?
C6 C1 Sn1 123.2(2) . . ?
C2 C1 Sn1 116.9(2) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 C7 121.5(3) . . ?
C1 C2 C7 118.1(3) . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 C19 121.5(3) . . ?
C1 C6 C19 118.8(3) . . ?
C8 C7 C12 120.2(4) . . ?
C8 C7 C2 120.4(4) . . ?
C12 C7 C2 119.5(4) . . ?
C9 C8 C7 118.3(5) . . ?
C9 C8 C13 121.1(4) . . ?
C7 C8 C13 120.5(4) . . ?
C10 C9 C8 122.1(5) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 119.9(5) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 121.0(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 118.6(5) . . ?
C11 C12 C16 120.3(5) . . ?
C7 C12 C16 121.0(4) . . ?
C15 C13 C8 113.8(4) . . ?
C15 C13 C14 108.7(4) . . ?
C8 C13 C14 109.5(3) . . ?
C15 C13 H13 108.2 . . ?
C8 C13 H13 108.2 . . ?
C14 C13 H13 108.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 113.3(5) . . ?
C12 C16 C18 109.8(4) . . ?
C17 C16 C18 111.0(5) . . ?
C12 C16 H16 107.5 . . ?
C17 C16 H16 107.5 . . ?
C18 C16 H16 107.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 120.2(3) . . ?
C24 C19 C6 120.4(3) . . ?
C20 C19 C6 119.3(3) . . ?
C21 C20 C19 118.6(3) . . ?
C21 C20 C25 119.4(3) . . ?
C19 C20 C25 121.8(3) . . ?
C22 C21 C20 121.5(4) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 120.2(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 119.6(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C19 119.8(3) . . ?
C23 C24 C28 118.5(3) . . ?
C19 C24 C28 121.6(3) . . ?
C20 C25 C26 114.6(3) . . ?
C20 C25 C27 109.3(4) . . ?
C26 C25 C27 110.4(4) . . ?
C20 C25 H25 107.4 . . ?
C26 C25 H25 107.4 . . ?
C27 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 113.2(3) . . ?
C24 C28 C30 109.6(3) . . ?
C29 C28 C30 109.9(3) . . ?
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 C36 118.5(3) . . ?
C32 C31 C62 121.4(3) . . ?
C36 C31 C62 120.0(3) . . ?
C32 C31 Sn2 122.3(3) . . ?
C36 C31 Sn2 115.9(3) . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 C37 118.6(3) . . ?
C31 C32 C37 121.2(3) . . ?
C32 C33 C34 121.4(3) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C35 C34 C33 119.3(3) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 121.2(3) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C31 119.5(3) . . ?
C35 C36 C49 119.1(3) . . ?
C31 C36 C49 121.3(3) . . ?
C42 C37 C38 120.7(4) . . ?
C42 C37 C32 118.8(4) . . ?
C38 C37 C32 120.4(4) . . ?
C39 C38 C37 118.0(5) . . ?
C39 C38 C43 119.5(4) . . ?
C37 C38 C43 122.5(4) . . ?
C40 C39 C38 121.2(5) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C41 120.5(4) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C42 120.7(5) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C37 118.9(5) . . ?
C41 C42 C46 119.1(4) . . ?
C37 C42 C46 122.0(4) . . ?
C45 C43 C38 110.0(4) . . ?
C45 C43 C44 109.3(5) . . ?
C38 C43 C44 113.5(4) . . ?
C45 C43 H43 108.0 . . ?
C38 C43 H43 108.0 . . ?
C44 C43 H43 108.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 C48 111.4(4) . . ?
C42 C46 C47 112.2(5) . . ?
C48 C46 C47 111.3(5) . . ?
C42 C46 H46 107.2 . . ?
C48 C46 H46 107.2 . . ?
C47 C46 H46 107.2 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 121.4(3) . . ?
C54 C49 C36 120.0(3) . . ?
C50 C49 C36 118.5(3) . . ?
C51 C50 C49 117.7(4) . . ?
C51 C50 C55 120.6(4) . . ?
C49 C50 C55 121.6(3) . . ?
C52 C51 C50 120.9(4) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C53 C52 C51 120.9(4) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C53 C54 120.4(5) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C49 118.7(4) . . ?
C53 C54 C58 118.7(4) . . ?
C49 C54 C58 122.5(3) . . ?
C57 C55 C50 111.3(4) . . ?
C57 C55 C56 109.2(4) . . ?
C50 C55 C56 112.9(4) . . ?
C57 C55 H55 107.7 . . ?
C50 C55 H55 107.7 . . ?
C56 C55 H55 107.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 C59 112.6(4) . . ?
C54 C58 C60 110.2(4) . . ?
C59 C58 C60 110.3(4) . . ?
C54 C58 H58 107.9 . . ?
C59 C58 H58 107.9 . . ?
C60 C58 H58 107.9 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 Sn1 107.8(3) . . ?
C62 C61 H61A 110.1 . . ?
Sn1 C61 H61A 110.1 . . ?
C62 C61 H61B 110.1 . . ?
Sn1 C61 H61B 110.1 . . ?
H61A C61 H61B 108.5 . . ?
C31 C62 C61 116.3(4) . . ?
C31 C62 H62A 108.2 . . ?
C61 C62 H62A 108.2 . . ?
C31 C62 H62B 108.2 . . ?
C61 C62 H62B 108.2 . . ?
H62A C62 H62B 107.4 . . ?
C1 C61B C62B 119.9(14) . . ?
C1 C61B H61C 107.3 . . ?
C62B C61B H61C 107.3 . . ?
C1 C61B H61D 107.3 . . ?
C62B C61B H61D 107.3 . . ?
H61C C61B H61D 106.9 . . ?
C61B C62B Sn2 112.6(12) . . ?
C61B C62B H62C 109.1 . . ?
Sn2 C62B H62C 109.1 . . ?
C61B C62B H62D 109.1 . . ?
Sn2 C62B H62D 109.1 . . ?
H62C C62B H62D 107.8 . . ?

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 2.0(5) . . . . ?
C61B C1 C2 C3 -174.0(8) . . . . ?
Sn1 C1 C2 C3 173.8(3) . . . . ?
C6 C1 C2 C7 -175.2(3) . . . . ?
C61B C1 C2 C7 8.7(9) . . . . ?
Sn1 C1 C2 C7 -3.4(4) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?
C7 C2 C3 C4 176.4(4) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C3 C4 C5 C6 1.2(6) . . . . ?
C4 C5 C6 C1 0.2(5) . . . . ?
C4 C5 C6 C19 -178.4(3) . . . . ?
C2 C1 C6 C5 -1.8(5) . . . . ?
C61B C1 C6 C5 174.3(8) . . . . ?
Sn1 C1 C6 C5 -173.0(3) . . . . ?
C2 C1 C6 C19 176.9(3) . . . . ?
C61B C1 C6 C19 -7.1(9) . . . . ?
Sn1 C1 C6 C19 5.7(4) . . . . ?
C3 C2 C7 C8 93.4(5) . . . . ?
C1 C2 C7 C8 -89.4(4) . . . . ?
C3 C2 C7 C12 -88.0(5) . . . . ?
C1 C2 C7 C12 89.2(4) . . . . ?
C12 C7 C8 C9 -1.2(6) . . . . ?
C2 C7 C8 C9 177.3(4) . . . . ?
C12 C7 C8 C13 174.8(4) . . . . ?
C2 C7 C8 C13 -6.6(5) . . . . ?
C7 C8 C9 C10 1.2(7) . . . . ?
C13 C8 C9 C10 -174.8(5) . . . . ?
C8 C9 C10 C11 -1.0(8) . . . . ?
C9 C10 C11 C12 0.8(8) . . . . ?
C10 C11 C12 C7 -0.8(7) . . . . ?
C10 C11 C12 C16 176.4(5) . . . . ?
C8 C7 C12 C11 1.0(6) . . . . ?
C2 C7 C12 C11 -177.5(4) . . . . ?
C8 C7 C12 C16 -176.2(4) . . . . ?
C2 C7 C12 C16 5.2(6) . . . . ?
C9 C8 C13 C15 -30.8(6) . . . . ?
C7 C8 C13 C15 153.3(4) . . . . ?
C9 C8 C13 C14 91.1(5) . . . . ?
C7 C8 C13 C14 -84.9(5) . . . . ?
C11 C12 C16 C17 60.6(6) . . . . ?
C7 C12 C16 C17 -122.3(5) . . . . ?
C11 C12 C16 C18 -64.1(6) . . . . ?
C7 C12 C16 C18 113.0(5) . . . . ?
C5 C6 C19 C24 -75.6(4) . . . . ?
C1 C6 C19 C24 105.8(4) . . . . ?
C5 C6 C19 C20 105.6(4) . . . . ?
C1 C6 C19 C20 -73.0(4) . . . . ?
C24 C19 C20 C21 -1.9(5) . . . . ?
C6 C19 C20 C21 176.9(3) . . . . ?
C24 C19 C20 C25 172.7(3) . . . . ?
C6 C19 C20 C25 -8.5(5) . . . . ?
C19 C20 C21 C22 0.3(6) . . . . ?
C25 C20 C21 C22 -174.4(4) . . . . ?
C20 C21 C22 C23 0.5(7) . . . . ?
C21 C22 C23 C24 0.3(7) . . . . ?
C22 C23 C24 C19 -1.8(6) . . . . ?
C22 C23 C24 C28 177.1(4) . . . . ?
C20 C19 C24 C23 2.6(5) . . . . ?
C6 C19 C24 C23 -176.2(3) . . . . ?
C20 C19 C24 C28 -176.2(3) . . . . ?
C6 C19 C24 C28 5.0(5) . . . . ?
C21 C20 C25 C26 -38.0(5) . . . . ?
C19 C20 C25 C26 147.5(4) . . . . ?
C21 C20 C25 C27 86.5(5) . . . . ?
C19 C20 C25 C27 -88.0(5) . . . . ?
C23 C24 C28 C29 47.6(5) . . . . ?
C19 C24 C28 C29 -133.5(4) . . . . ?
C23 C24 C28 C30 -75.5(5) . . . . ?
C19 C24 C28 C30 103.4(4) . . . . ?
C36 C31 C32 C33 3.7(5) . . . . ?
C62 C31 C32 C33 -173.7(4) . . . . ?
Sn2 C31 C32 C33 162.5(3) . . . . ?
C36 C31 C32 C37 -170.3(3) . . . . ?
C62 C31 C32 C37 12.4(6) . . . . ?
Sn2 C31 C32 C37 -11.4(5) . . . . ?
C31 C32 C33 C34 -1.9(5) . . . . ?
C37 C32 C33 C34 172.2(4) . . . . ?
C32 C33 C34 C35 -0.5(5) . . . . ?
C33 C34 C35 C36 1.1(5) . . . . ?
C34 C35 C36 C31 0.7(5) . . . . ?
C34 C35 C36 C49 -177.2(3) . . . . ?
C32 C31 C36 C35 -3.1(5) . . . . ?
C62 C31 C36 C35 174.3(3) . . . . ?
Sn2 C31 C36 C35 -163.2(3) . . . . ?
C32 C31 C36 C49 174.8(3) . . . . ?
C62 C31 C36 C49 -7.8(5) . . . . ?
Sn2 C31 C36 C49 14.7(4) . . . . ?
C33 C32 C37 C42 -88.6(4) . . . . ?
C31 C32 C37 C42 85.4(5) . . . . ?
C33 C32 C37 C38 89.2(5) . . . . ?
C31 C32 C37 C38 -96.8(4) . . . . ?
C42 C37 C38 C39 0.4(6) . . . . ?
C32 C37 C38 C39 -177.4(4) . . . . ?
C42 C37 C38 C43 177.6(4) . . . . ?
C32 C37 C38 C43 -0.2(6) . . . . ?
C37 C38 C39 C40 -0.6(6) . . . . ?
C43 C38 C39 C40 -177.9(4) . . . . ?
C38 C39 C40 C41 0.3(7) . . . . ?
C39 C40 C41 C42 0.3(7) . . . . ?
C40 C41 C42 C37 -0.5(6) . . . . ?
C40 C41 C42 C46 177.4(4) . . . . ?
C38 C37 C42 C41 0.2(6) . . . . ?
C32 C37 C42 C41 177.9(4) . . . . ?
C38 C37 C42 C46 -177.7(4) . . . . ?
C32 C37 C42 C46 0.1(6) . . . . ?
C39 C38 C43 C45 77.0(5) . . . . ?
C37 C38 C43 C45 -100.2(5) . . . . ?
C39 C38 C43 C44 -45.9(6) . . . . ?
C37 C38 C43 C44 137.0(4) . . . . ?
C41 C42 C46 C48 -64.6(5) . . . . ?
C37 C42 C46 C48 113.3(4) . . . . ?
C41 C42 C46 C47 61.0(6) . . . . ?
C37 C42 C46 C47 -121.2(5) . . . . ?
C35 C36 C49 C54 -70.7(5) . . . . ?
C31 C36 C49 C54 111.3(4) . . . . ?
C35 C36 C49 C50 104.8(4) . . . . ?
C31 C36 C49 C50 -73.1(4) . . . . ?
C54 C49 C50 C51 -1.5(6) . . . . ?
C36 C49 C50 C51 -177.0(4) . . . . ?
C54 C49 C50 C55 174.3(4) . . . . ?
C36 C49 C50 C55 -1.2(5) . . . . ?
C49 C50 C51 C52 2.3(7) . . . . ?
C55 C50 C51 C52 -173.5(5) . . . . ?
C50 C51 C52 C53 -1.4(9) . . . . ?
C51 C52 C53 C54 -0.5(10) . . . . ?
C52 C53 C54 C49 1.4(8) . . . . ?
C52 C53 C54 C58 177.9(5) . . . . ?
C50 C49 C54 C53 -0.3(6) . . . . ?
C36 C49 C54 C53 175.1(4) . . . . ?
C50 C49 C54 C58 -176.8(4) . . . . ?
C36 C49 C54 C58 -1.4(6) . . . . ?
C51 C50 C55 C57 89.8(5) . . . . ?
C49 C50 C55 C57 -85.9(5) . . . . ?
C51 C50 C55 C56 -33.5(6) . . . . ?
C49 C50 C55 C56 150.8(4) . . . . ?
C53 C54 C58 C59 53.5(6) . . . . ?
C49 C54 C58 C59 -130.1(4) . . . . ?
C53 C54 C58 C60 -70.1(6) . . . . ?
C49 C54 C58 C60 106.4(5) . . . . ?
C32 C31 C62 C61 101.5(5) . . . . ?
C36 C31 C62 C61 -75.8(5) . . . . ?
Sn1 C61 C62 C31 123.5(3) . . . . ?
C6 C1 C61B C62B -76.2(17) . . . . ?
C2 C1 C61B C62B 99.8(16) . . . . ?
C1 C61B C62B Sn2 117.1(15) . . . . ?

_refine_diff_density_max         0.510
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_MMH194FMI
_database_code_depnum_ccdc_archive 'CCDC 1868698'
_audit_update_record             
;
2018-09-19 deposited with the CCDC.
2018-11-28 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         'C74 H102 Sn, 2(C5 H12)'
_chemical_formula_sum            'C84 H126 Sn'
_chemical_formula_weight         1254.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_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+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   15.3139(10)
_cell_length_b                   12.2886(8)
_cell_length_c                   20.4790(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.374(3)
_cell_angle_gamma                90
_cell_volume                     3850.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9662
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      27.51

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.490
_exptl_crystal_size_min          0.314
_exptl_absorpt_coefficient_mu    0.372
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8179
_exptl_absorpt_correction_T_max  0.8878
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Photon100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32439
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.324
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8853
_reflns_number_gt                8015
_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 (2017.3) (Bruker, 2017)'
_computing_cell_refinement       'SAINT (8.37a) (Bruker, 2016)'
_computing_data_reduction        'SAINT (8.37a) (Bruker, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_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)+(0.0353P)²+2.0851P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0074(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8853
_refine_ls_number_parameters     432
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0824
_refine_ls_wR_factor_gt          0.0799
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 0.66507(2) 0.54031(2) 0.26164(2) 0.01826(7) Uani 0.5 1 d . . P A -1
C1 C 0.61820(7) 0.46156(9) 0.35004(6) 0.0155(2) Uani 1 1 d . . . . .
C2 C 0.54312(7) 0.39675(10) 0.35457(6) 0.0158(2) Uani 1 1 d . . . . .
C3 C 0.51558(8) 0.36465(10) 0.41582(6) 0.0185(2) Uani 1 1 d . . . . .
H3 H 0.4619(10) 0.3185(13) 0.4179(7) 0.023(4) Uiso 1 1 d . . . . .
C4 C 0.56065(8) 0.39783(10) 0.47263(6) 0.0196(2) Uani 1 1 d . . . . .
H4 H 0.541624 0.375242 0.514063 0.024 Uiso 1 1 calc R U . . .
C5 C 0.63366(8) 0.46417(10) 0.46858(6) 0.0183(2) Uani 1 1 d . . . . .
H5 H 0.6636(10) 0.4899(13) 0.5079(8) 0.021(4) Uiso 1 1 d . . . . .
C6 C 0.66295(7) 0.49591(10) 0.40784(6) 0.0160(2) Uani 1 1 d . . . . .
C7 C 0.49036(7) 0.36255(10) 0.29465(6) 0.0166(2) Uani 1 1 d . . . . .
C8 C 0.43330(8) 0.43756(10) 0.26257(6) 0.0177(2) Uani 1 1 d . . . . .
C9 C 0.38108(8) 0.40226(11) 0.20923(6) 0.0199(2) Uani 1 1 d . . . . .
H9 H 0.3425(10) 0.4554(12) 0.1871(8) 0.022(4) Uiso 1 1 d . . . . .
C10 C 0.38325(8) 0.29532(11) 0.18665(6) 0.0199(2) Uani 1 1 d . . . . .
C11 C 0.44087(8) 0.22366(11) 0.21840(6) 0.0206(2) Uani 1 1 d . . . . .
H11 H 0.4426(10) 0.1517(14) 0.2028(8) 0.026(4) Uiso 1 1 d . . . . .
C12 C 0.49497(8) 0.25510(10) 0.27169(6) 0.0188(2) Uani 1 1 d . . . . .
C13 C 0.42522(8) 0.55379(10) 0.28741(6) 0.0202(2) Uani 1 1 d . . . . .
H13 H 0.481052 0.571861 0.312091 0.024 Uiso 1 1 calc R U . . .
C14 C 0.35191(10) 0.56104(12) 0.33546(8) 0.0320(3) Uani 1 1 d . . . . .
H14A H 0.296183 0.542284 0.313010 0.048 Uiso 1 1 calc R U . . .
H14B H 0.348826 0.635329 0.352619 0.048 Uiso 1 1 calc R U . . .
H14C H 0.363643 0.510173 0.371624 0.048 Uiso 1 1 calc R U . . .
C15 C 0.41279(11) 0.63788(12) 0.23281(8) 0.0339(3) Uani 1 1 d . . . . .
H15A H 0.458762 0.628872 0.201358 0.051 Uiso 1 1 calc R U . . .
H15B H 0.416133 0.711249 0.251504 0.051 Uiso 1 1 calc R U . . .
H15C H 0.355505 0.627432 0.210573 0.051 Uiso 1 1 calc R U . . .
C16 C 0.32397(9) 0.25614(11) 0.12995(6) 0.0232(3) Uani 1 1 d . . . . .
H16 H 0.351260 0.189608 0.111435 0.028 Uiso 1 1 calc R U . . .
C17 C 0.31343(10) 0.33952(13) 0.07501(7) 0.0300(3) Uani 1 1 d . . . . .
H17A H 0.280271 0.402152 0.090233 0.045 Uiso 1 1 calc R U . . .
H17B H 0.282023 0.306297 0.037404 0.045 Uiso 1 1 calc R U . . .
H17C H 0.371205 0.363684 0.062100 0.045 Uiso 1 1 calc R U . . .
C18 C 0.23416(10) 0.22356(14) 0.15391(7) 0.0340(3) Uani 1 1 d . . . . .
H18A H 0.241321 0.166796 0.187312 0.051 Uiso 1 1 calc R U . . .
H18B H 0.197795 0.195831 0.117075 0.051 Uiso 1 1 calc R U . . .
H18C H 0.205917 0.287237 0.172657 0.051 Uiso 1 1 calc R U . . .
C19 C 0.55717(9) 0.17227(11) 0.30367(6) 0.0229(3) Uani 1 1 d . . . . .
H19 H 0.594422 0.211412 0.337358 0.027 Uiso 1 1 calc R U . . .
C20 C 0.61782(10) 0.12299(13) 0.25407(7) 0.0321(3) Uani 1 1 d . . . . .
H20A H 0.582981 0.083682 0.220489 0.048 Uiso 1 1 calc R U . . .
H20B H 0.658597 0.072507 0.276403 0.048 Uiso 1 1 calc R U . . .
H20C H 0.650734 0.181206 0.233524 0.048 Uiso 1 1 calc R U . . .
C21 C 0.50646(11) 0.08411(13) 0.33865(9) 0.0381(4) Uani 1 1 d . . . . .
H21A H 0.469093 0.118047 0.370602 0.057 Uiso 1 1 calc R U . . .
H21B H 0.547640 0.034353 0.361187 0.057 Uiso 1 1 calc R U . . .
H21C H 0.470123 0.043401 0.306605 0.057 Uiso 1 1 calc R U . . .
C22 C 0.74053(8) 0.57015(10) 0.40414(5) 0.0159(2) Uani 1 1 d . . . . .
C23 C 0.82617(8) 0.52821(10) 0.41201(6) 0.0167(2) Uani 1 1 d . . . . .
C24 C 0.89660(8) 0.60009(10) 0.41086(6) 0.0199(2) Uani 1 1 d . . . . .
H24 H 0.954210 0.571809 0.416011 0.024 Uiso 1 1 calc R U . . .
C25 C 0.88560(8) 0.71162(10) 0.40245(6) 0.0197(2) Uani 1 1 d . . . . .
C26 C 0.80069(8) 0.75098(10) 0.39348(6) 0.0207(2) Uani 1 1 d . . . . .
H26 H 0.791991 0.826755 0.386700 0.025 Uiso 1 1 calc R U . . .
C27 C 0.72816(8) 0.68278(10) 0.39414(6) 0.0184(2) Uani 1 1 d . . . . .
C28 C 0.84233(8) 0.40763(10) 0.42454(6) 0.0187(2) Uani 1 1 d . . . . .
H28 H 0.7886(10) 0.3687(13) 0.4085(8) 0.025(4) Uiso 1 1 d . . . . .
C29 C 0.92002(9) 0.36265(11) 0.38835(7) 0.0242(3) Uani 1 1 d . . . . .
H29A H 0.912695 0.379978 0.341735 0.036 Uiso 1 1 calc R U . . .
H29B H 0.922902 0.283519 0.393996 0.036 Uiso 1 1 calc R U . . .
H29C H 0.974185 0.395645 0.406150 0.036 Uiso 1 1 calc R U . . .
C30 C 0.85633(9) 0.38569(11) 0.49799(6) 0.0258(3) Uani 1 1 d . . . . .
H30A H 0.906978 0.427170 0.514997 0.039 Uiso 1 1 calc R U . . .
H30B H 0.866731 0.307828 0.505145 0.039 Uiso 1 1 calc R U . . .
H30C H 0.804211 0.408057 0.520741 0.039 Uiso 1 1 calc R U . . .
C31 C 0.96389(8) 0.78792(11) 0.40659(7) 0.0229(3) Uani 1 1 d . . . . .
H31 H 1.017762 0.742587 0.403324 0.027 Uiso 1 1 calc R U . . .
C32 C 0.96911(10) 0.84546(12) 0.47309(7) 0.0308(3) Uani 1 1 d . . . . .
H32A H 0.916889 0.890438 0.477733 0.046 Uiso 1 1 calc R U . . .
H32B H 1.021263 0.891715 0.475980 0.046 Uiso 1 1 calc R U . . .
H32C H 0.972528 0.791001 0.508064 0.046 Uiso 1 1 calc R U . . .
C33 C 0.96325(10) 0.87115(13) 0.35118(8) 0.0332(3) Uani 1 1 d . . . . .
H33A H 0.958859 0.833223 0.309074 0.050 Uiso 1 1 calc R U . . .
H33B H 1.017413 0.913675 0.354042 0.050 Uiso 1 1 calc R U . . .
H33C H 0.913083 0.919943 0.354870 0.050 Uiso 1 1 calc R U . . .
C34 C 0.63685(8) 0.73266(11) 0.38874(7) 0.0240(3) Uani 1 1 d . . . . .
H34 H 0.594054 0.672216 0.380601 0.029 Uiso 1 1 calc R U . . .
C35 C 0.61533(10) 0.78703(14) 0.45299(8) 0.0371(4) Uani 1 1 d . . . . .
H35A H 0.619650 0.733392 0.488390 0.056 Uiso 1 1 calc R U . . .
H35B H 0.555780 0.816278 0.449591 0.056 Uiso 1 1 calc R U . . .
H35C H 0.656722 0.846400 0.462315 0.056 Uiso 1 1 calc R U . . .
C36 C 0.62630(11) 0.81320(15) 0.33199(9) 0.0446(4) Uani 1 1 d . . . . .
H36A H 0.661673 0.878138 0.341640 0.067 Uiso 1 1 calc R U . . .
H36B H 0.564704 0.834035 0.326095 0.067 Uiso 1 1 calc R U . . .
H36C H 0.645760 0.779026 0.291870 0.067 Uiso 1 1 calc R U . . .
C37 C 0.77124(15) 0.4267(2) 0.23937(12) 0.0196(5) Uani 0.5 1 d . . P A -1
H37A H 0.788385 0.384318 0.278945 0.024 Uiso 0.5 1 calc R U P A -1
H37B H 0.750656 0.375174 0.204923 0.024 Uiso 0.5 1 calc R U P A -1
C38 C 0.85110(17) 0.4910(2) 0.21585(14) 0.0194(5) Uani 0.5 1 d . . P A -1
H38A H 0.836275 0.569387 0.215671 0.023 Uiso 0.5 1 calc R U P A -1
H38B H 0.900248 0.480346 0.248160 0.023 Uiso 0.5 1 calc R U P A -1
C40 C 0.23154(14) 0.90355(17) 0.57802(11) 0.0535(5) Uani 1 1 d . . . . .
H40A H 0.176851 0.864320 0.568173 0.080 Uiso 1 1 calc R U . . .
H40B H 0.220152 0.982026 0.577962 0.080 Uiso 1 1 calc R U . . .
H40C H 0.255446 0.881468 0.621130 0.080 Uiso 1 1 calc R U . . .
C41 C 0.29607(14) 0.87728(18) 0.52719(11) 0.0574(5) Uani 1 1 d . . . . .
H41A H 0.311072 0.799024 0.530186 0.069 Uiso 1 1 calc R U . . .
H41B H 0.350275 0.919343 0.536587 0.069 Uiso 1 1 calc R U . . .
C42 C 0.26275(15) 0.90220(17) 0.45854(11) 0.0583(5) Uani 1 1 d . . . . .
H42A H 0.245969 0.979933 0.455967 0.070 Uiso 1 1 calc R U . . .
H42B H 0.209548 0.858419 0.448729 0.070 Uiso 1 1 calc R U . . .
C43 C 0.3284(2) 0.8792(2) 0.40730(13) 0.0805(8) Uani 1 1 d . . . . .
H43A H 0.350994 0.804174 0.413119 0.097 Uiso 1 1 calc R U . . .
H43B H 0.378217 0.930008 0.413078 0.097 Uiso 1 1 calc R U . . .
C44 C 0.2875(3) 0.8915(2) 0.33797(14) 0.1121(13) Uani 1 1 d . . . . .
H44A H 0.332335 0.879664 0.305967 0.168 Uiso 1 1 calc R U . . .
H44B H 0.263319 0.964999 0.332564 0.168 Uiso 1 1 calc R U . . .
H44C H 0.240642 0.837873 0.331137 0.168 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 C1 2.1992(12) . ?
Sn1 C37 2.205(2) . ?
C1 C2 1.4048(16) . ?
C1 C6 1.4077(16) . ?
C2 C3 1.3968(17) . ?
C2 C7 1.5010(16) . ?
C3 C4 1.3890(17) . ?
C3 H3 1.001(16) . ?
C4 C5 1.3889(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.3954(17) . ?
C5 H5 0.964(16) . ?
C6 C22 1.5023(16) . ?
C7 C12 1.4045(17) . ?
C7 C8 1.4132(17) . ?
C8 C9 1.3958(17) . ?
C8 C13 1.5230(17) . ?
C9 C10 1.3940(18) . ?
C9 H9 0.979(16) . ?
C10 C11 1.3890(18) . ?
C10 C16 1.5220(17) . ?
C11 C12 1.3970(17) . ?
C11 H11 0.942(17) . ?
C12 C19 1.5234(17) . ?
C13 C14 1.5259(19) . ?
C13 C15 1.5286(19) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.5255(19) . ?
C16 C18 1.533(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 C21 1.529(2) . ?
C19 C20 1.5295(19) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.4108(17) . ?
C22 C23 1.4121(16) . ?
C23 C24 1.3951(17) . ?
C23 C28 1.5223(17) . ?
C24 C25 1.3906(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.3923(18) . ?
C25 C31 1.5217(17) . ?
C26 C27 1.3920(17) . ?
C26 H26 0.9500 . ?
C27 C34 1.5265(17) . ?
C28 C29 1.5307(17) . ?
C28 C30 1.5344(17) . ?
C28 H28 0.996(16) . ?
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 C33 1.5273(19) . ?
C31 C32 1.5338(19) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.524(2) . ?
C34 C36 1.530(2) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.549(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C40 C41 1.500(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.507(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.509(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.535(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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
C1 Sn1 C37 99.23(7) . . ?
C2 C1 C6 119.06(11) . . ?
C2 C1 Sn1 126.84(8) . . ?
C6 C1 Sn1 113.34(8) . . ?
C3 C2 C1 119.85(11) . . ?
C3 C2 C7 118.86(10) . . ?
C1 C2 C7 121.28(10) . . ?
C4 C3 C2 120.74(11) . . ?
C4 C3 H3 120.8(9) . . ?
C2 C3 H3 118.5(9) . . ?
C5 C4 C3 119.71(11) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.44(11) . . ?
C4 C5 H5 119.9(9) . . ?
C6 C5 H5 119.6(9) . . ?
C5 C6 C1 120.16(11) . . ?
C5 C6 C22 119.93(10) . . ?
C1 C6 C22 119.88(10) . . ?
C12 C7 C8 119.75(11) . . ?
C12 C7 C2 120.28(10) . . ?
C8 C7 C2 119.93(11) . . ?
C9 C8 C7 118.96(11) . . ?
C9 C8 C13 120.07(11) . . ?
C7 C8 C13 120.91(11) . . ?
C10 C9 C8 122.13(11) . . ?
C10 C9 H9 119.8(9) . . ?
C8 C9 H9 118.1(9) . . ?
C11 C10 C9 117.76(11) . . ?
C11 C10 C16 120.25(12) . . ?
C9 C10 C16 121.98(11) . . ?
C10 C11 C12 122.35(12) . . ?
C10 C11 H11 117.6(10) . . ?
C12 C11 H11 120.0(10) . . ?
C11 C12 C7 119.02(11) . . ?
C11 C12 C19 119.42(11) . . ?
C7 C12 C19 121.56(11) . . ?
C8 C13 C14 110.02(11) . . ?
C8 C13 C15 113.52(11) . . ?
C14 C13 C15 111.07(12) . . ?
C8 C13 H13 107.3 . . ?
C14 C13 H13 107.3 . . ?
C15 C13 H13 107.3 . . ?
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 . . ?
C10 C16 C17 113.06(11) . . ?
C10 C16 C18 110.69(11) . . ?
C17 C16 C18 110.03(12) . . ?
C10 C16 H16 107.6 . . ?
C17 C16 H16 107.6 . . ?
C18 C16 H16 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 C21 110.75(11) . . ?
C12 C19 C20 111.41(11) . . ?
C21 C19 C20 111.40(12) . . ?
C12 C19 H19 107.7 . . ?
C21 C19 H19 107.7 . . ?
C20 C19 H19 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 119.55(11) . . ?
C27 C22 C6 120.09(10) . . ?
C23 C22 C6 120.35(11) . . ?
C24 C23 C22 118.82(11) . . ?
C24 C23 C28 119.92(11) . . ?
C22 C23 C28 121.21(11) . . ?
C25 C24 C23 122.43(11) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C24 C25 C26 117.81(11) . . ?
C24 C25 C31 120.61(11) . . ?
C26 C25 C31 121.51(11) . . ?
C27 C26 C25 122.05(12) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C26 C27 C22 119.32(11) . . ?
C26 C27 C34 119.10(11) . . ?
C22 C27 C34 121.44(11) . . ?
C23 C28 C29 113.21(10) . . ?
C23 C28 C30 110.57(10) . . ?
C29 C28 C30 109.35(10) . . ?
C23 C28 H28 106.6(9) . . ?
C29 C28 H28 108.3(9) . . ?
C30 C28 H28 108.6(9) . . ?
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 . . ?
C25 C31 C33 112.99(11) . . ?
C25 C31 C32 110.21(11) . . ?
C33 C31 C32 110.46(12) . . ?
C25 C31 H31 107.7 . . ?
C33 C31 H31 107.7 . . ?
C32 C31 H31 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C27 110.10(11) . . ?
C35 C34 C36 110.63(13) . . ?
C27 C34 C36 112.48(12) . . ?
C35 C34 H34 107.8 . . ?
C27 C34 H34 107.8 . . ?
C36 C34 H34 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 Sn1 109.90(18) . . ?
C38 C37 H37A 109.7 . . ?
Sn1 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
Sn1 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C1 C38 C37 116.1(2) 2_655 . ?
C1 C38 H38A 108.3 2_655 . ?
C37 C38 H38A 108.3 . . ?
C1 C38 H38B 108.3 2_655 . ?
C37 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C40 C41 C42 113.35(18) . . ?
C40 C41 H41A 108.9 . . ?
C42 C41 H41A 108.9 . . ?
C40 C41 H41B 108.9 . . ?
C42 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C41 C42 C43 113.6(2) . . ?
C41 C42 H42A 108.8 . . ?
C43 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
C43 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C42 C43 C44 111.5(3) . . ?
C42 C43 H43A 109.3 . . ?
C44 C43 H43A 109.3 . . ?
C42 C43 H43B 109.3 . . ?
C44 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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 -1.96(17) . . . . ?
Sn1 C1 C2 C3 -171.29(9) . . . . ?
C6 C1 C2 C7 176.89(11) . . . . ?
Sn1 C1 C2 C7 7.57(16) . . . . ?
C1 C2 C3 C4 1.25(18) . . . . ?
C7 C2 C3 C4 -177.63(11) . . . . ?
C2 C3 C4 C5 0.36(19) . . . . ?
C3 C4 C5 C6 -1.25(18) . . . . ?
C4 C5 C6 C1 0.51(18) . . . . ?
C4 C5 C6 C22 178.34(11) . . . . ?
C2 C1 C6 C5 1.09(17) . . . . ?
Sn1 C1 C6 C5 171.80(9) . . . . ?
C2 C1 C6 C22 -176.73(10) . . . . ?
Sn1 C1 C6 C22 -6.03(14) . . . . ?
C3 C2 C7 C12 -75.70(15) . . . . ?
C1 C2 C7 C12 105.44(14) . . . . ?
C3 C2 C7 C8 101.94(14) . . . . ?
C1 C2 C7 C8 -76.92(15) . . . . ?
C12 C7 C8 C9 1.35(17) . . . . ?
C2 C7 C8 C9 -176.30(11) . . . . ?
C12 C7 C8 C13 178.44(11) . . . . ?
C2 C7 C8 C13 0.79(17) . . . . ?
C7 C8 C9 C10 0.14(18) . . . . ?
C13 C8 C9 C10 -176.97(11) . . . . ?
C8 C9 C10 C11 -1.12(19) . . . . ?
C8 C9 C10 C16 177.86(12) . . . . ?
C9 C10 C11 C12 0.63(19) . . . . ?
C16 C10 C11 C12 -178.36(12) . . . . ?
C10 C11 C12 C7 0.83(19) . . . . ?
C10 C11 C12 C19 -179.43(12) . . . . ?
C8 C7 C12 C11 -1.82(18) . . . . ?
C2 C7 C12 C11 175.83(11) . . . . ?
C8 C7 C12 C19 178.44(11) . . . . ?
C2 C7 C12 C19 -3.91(18) . . . . ?
C9 C8 C13 C14 85.66(15) . . . . ?
C7 C8 C13 C14 -91.40(14) . . . . ?
C9 C8 C13 C15 -39.51(16) . . . . ?
C7 C8 C13 C15 143.44(12) . . . . ?
C11 C10 C16 C17 -141.22(13) . . . . ?
C9 C10 C16 C17 39.83(17) . . . . ?
C11 C10 C16 C18 94.81(15) . . . . ?
C9 C10 C16 C18 -84.14(16) . . . . ?
C11 C12 C19 C21 -68.36(16) . . . . ?
C7 C12 C19 C21 111.37(14) . . . . ?
C11 C12 C19 C20 56.23(16) . . . . ?
C7 C12 C19 C20 -124.04(13) . . . . ?
C5 C6 C22 C27 -98.22(14) . . . . ?
C1 C6 C22 C27 79.61(15) . . . . ?
C5 C6 C22 C23 80.42(15) . . . . ?
C1 C6 C22 C23 -101.75(13) . . . . ?
C27 C22 C23 C24 1.16(17) . . . . ?
C6 C22 C23 C24 -177.49(11) . . . . ?
C27 C22 C23 C28 178.50(11) . . . . ?
C6 C22 C23 C28 -0.15(17) . . . . ?
C22 C23 C24 C25 0.21(18) . . . . ?
C28 C23 C24 C25 -177.17(12) . . . . ?
C23 C24 C25 C26 -1.46(19) . . . . ?
C23 C24 C25 C31 175.41(11) . . . . ?
C24 C25 C26 C27 1.37(19) . . . . ?
C31 C25 C26 C27 -175.46(12) . . . . ?
C25 C26 C27 C22 -0.05(19) . . . . ?
C25 C26 C27 C34 175.76(12) . . . . ?
C23 C22 C27 C26 -1.24(17) . . . . ?
C6 C22 C27 C26 177.42(11) . . . . ?
C23 C22 C27 C34 -176.95(11) . . . . ?
C6 C22 C27 C34 1.71(17) . . . . ?
C24 C23 C28 C29 -41.90(15) . . . . ?
C22 C23 C28 C29 140.79(12) . . . . ?
C24 C23 C28 C30 81.20(14) . . . . ?
C22 C23 C28 C30 -96.11(13) . . . . ?
C24 C25 C31 C33 133.97(13) . . . . ?
C26 C25 C31 C33 -49.29(17) . . . . ?
C24 C25 C31 C32 -101.92(14) . . . . ?
C26 C25 C31 C32 74.82(15) . . . . ?
C26 C27 C34 C35 -74.33(15) . . . . ?
C22 C27 C34 C35 101.39(14) . . . . ?
C26 C27 C34 C36 49.56(17) . . . . ?
C22 C27 C34 C36 -134.72(14) . . . . ?
Sn1 C37 C38 C1 -122.48(19) . . . 2_655 ?
C40 C41 C42 C43 178.25(19) . . . . ?
C41 C42 C43 C44 172.6(2) . . . . ?

_refine_diff_density_max         0.424
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.044



