# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
# 
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data_mami1213a_3
_audit_block_doi                 10.5517/ccdc.csd.cc2b5mjp
_database_code_depnum_ccdc_archive 'CCDC 2150362'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2022-02-06 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;
_audit_creation_date             2022-01-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H18 F2 N Sn'
_chemical_formula_sum            'C10 H19 F2 N Sn'
_chemical_formula_weight         309.95
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   8.987(4)
_cell_length_b                   8.987(4)
_cell_length_c                   28.74(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2321(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    232
_cell_measurement_temperature    100
_cell_measurement_theta_max      60.89
_cell_measurement_theta_min      7.26
_shelx_estimated_absorpt_T_max   0.274
_shelx_estimated_absorpt_T_min   0.274
_exptl_absorpt_coefficient_mu    17.467
_exptl_absorpt_correction_T_max  0.0341
_exptl_absorpt_correction_T_min  0.0252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_size_rad          0.100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            8620
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         74.375
_diffrn_reflns_theta_min         5.157
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 500K'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
 3380 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Primux 100 micro'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.571
_reflns_Friedel_fraction_full    0.936
_reflns_Friedel_fraction_max     0.876
_reflns_number_gt                2006
_reflns_number_total             2195
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.35(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0439P)²+5.9937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0874
_refine_special_details          
;
 Refined as a 2-component inversion twin.
_olex2_refinement_description
1. Twinned data refinement
 Scales: 0.65(3)
 0.35(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(F1A) = Uanis(F1B) = Uanis(F2A) = Uanis(F2B) = Uanis(F2C) = Uanis(F1C)
4. Others
 Fixed Sof: H1B(0.33333) H1C(0.33333) H1A(0.33333) F1A(0.33333) F2A(0.33333)
 F1B(0.33333) F2B(0.33333) F1C(0.33333) F2C(0.33333)
5.a Ternary CH refined with riding coordinates:
 C1(H1B), C1(H1C), C1(H1A)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 -0.00273(6) 0.28544(5) 0.82729(2) 0.03054(16) Uani 1 1 d . . . . .
F1B F -0.129(2) -0.015(2) 0.8101(9) 0.071(2) Uani 0.3333 1 d . . P A 2
F1C F -0.067(2) -0.014(2) 0.7884(8) 0.071(2) Uani 0.3333 1 d . . P A 3
F1A F -0.104(2) -0.0366(19) 0.8394(8) 0.071(2) Uani 0.3333 1 d . . P A 1
N1 N -0.0069(8) 0.5615(6) 0.82861(17) 0.0302(12) Uani 1 1 d . . . . .
C1 C 0.0901(11) 0.6091(9) 0.7911(3) 0.0417(19) Uani 1 1 d . . . . .
H1A H 0.131103 0.708646 0.798422 0.050 Uiso 1 1 calc R U . . .
H1B H 0.031589 0.617637 0.761994 0.050 Uiso 1 1 calc R U . . .
F2A F 0.1361(18) -0.015(2) 0.8191(7) 0.071(2) Uani 0.3333 1 d . . P A 1
F2B F 0.069(2) -0.021(2) 0.8650(8) 0.071(2) Uani 0.3333 1 d . . P A 2
F2C F -0.011(2) -0.0253(18) 0.8650(8) 0.071(2) Uani 0.3333 1 d . . P A 3
C2 C 0.2151(11) 0.5024(11) 0.7837(3) 0.050(2) Uani 1 1 d . . . . .
H2A H 0.282160 0.505857 0.811056 0.060 Uiso 1 1 calc R U . . .
H2B H 0.273169 0.533803 0.756153 0.060 Uiso 1 1 calc R U . . .
C3 C 0.1620(11) 0.3428(10) 0.7766(3) 0.046(2) Uani 1 1 d . . . . .
H3A H 0.247591 0.273931 0.779322 0.055 Uiso 1 1 calc R U . . .
H3B H 0.119551 0.332131 0.745036 0.055 Uiso 1 1 calc R U . . .
C4 C 0.0541(9) 0.6030(8) 0.8731(2) 0.0311(16) Uani 1 1 d . . . . .
H4A H 0.017707 0.702979 0.882035 0.037 Uiso 1 1 calc R U . . .
H4B H 0.164083 0.606721 0.871203 0.037 Uiso 1 1 calc R U . . .
C5 C 0.0076(10) 0.4915(10) 0.9085(2) 0.0415(17) Uani 1 1 d . . . . .
H5A H -0.102112 0.494094 0.911506 0.050 Uiso 1 1 calc R U . . .
H5B H 0.050509 0.519582 0.938977 0.050 Uiso 1 1 calc R U . . .
C6 C 0.0554(10) 0.3342(9) 0.8968(3) 0.0391(17) Uani 1 1 d . . . . .
H6A H 0.005902 0.263009 0.918033 0.047 Uiso 1 1 calc R U . . .
H6B H 0.164342 0.324235 0.900871 0.047 Uiso 1 1 calc R U . . .
C7 C -0.1628(9) 0.6051(8) 0.8228(3) 0.0364(18) Uani 1 1 d . . . . .
H7A H -0.168073 0.704290 0.807944 0.044 Uiso 1 1 calc R U . . .
H7B H -0.211297 0.611792 0.853689 0.044 Uiso 1 1 calc R U . . .
C8 C -0.2448(9) 0.4912(10) 0.7927(3) 0.0407(18) Uani 1 1 d . . . . .
H8A H -0.351135 0.519112 0.790854 0.049 Uiso 1 1 calc R U . . .
H8B H -0.203380 0.494000 0.760819 0.049 Uiso 1 1 calc R U . . .
C9 C -0.2325(10) 0.3337(9) 0.8115(3) 0.0395(18) Uani 1 1 d . . . . .
H9A H -0.270074 0.262163 0.788075 0.047 Uiso 1 1 calc R U . . .
H9B H -0.293663 0.323569 0.839972 0.047 Uiso 1 1 calc R U . . .
C10 C 0.0060(12) 0.0366(9) 0.8238(3) 0.052(2) Uani 1 1 d . . . . .
H10A H 0.077038 0.011710 0.798175 0.063 Uiso 0.3333 1 calc R U P A 2
H10B H 0.112219 0.015348 0.815805 0.063 Uiso 0.3333 1 calc R U P A 3
H10 H -0.022258 0.028669 0.790251 2(6) Uiso 0.3333 1 calc R . 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 N1 2.481(6) . ?
Sn1 C3 2.139(8) . ?
Sn1 C6 2.111(8) . ?
Sn1 C9 2.158(9) . ?
Sn1 C10 2.240(8) . ?
F1B C10 1.36(2) . ?
F1C C10 1.29(2) . ?
F1A C10 1.27(2) . ?
N1 C1 1.452(10) . ?
N1 C4 1.440(9) . ?
N1 C7 1.465(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.492(13) . ?
F2A C10 1.27(2) . ?
F2B C10 1.41(2) . ?
F2C C10 1.32(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.525(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.489(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.515(12) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.529(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.519(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 1.0000 . ?
C10 H10B 1.0000 . ?
C10 H10 1.0000 . ?

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
C3 Sn1 N1 77.3(3) . . ?
C3 Sn1 C9 118.1(4) . . ?
C3 Sn1 C10 100.7(4) . . ?
C6 Sn1 N1 77.4(2) . . ?
C6 Sn1 C3 115.0(4) . . ?
C6 Sn1 C9 113.2(3) . . ?
C6 Sn1 C10 103.9(3) . . ?
C9 Sn1 N1 77.8(3) . . ?
C9 Sn1 C10 103.0(3) . . ?
C10 Sn1 N1 178.0(3) . . ?
C1 N1 Sn1 105.9(4) . . ?
C1 N1 C7 114.3(6) . . ?
C4 N1 Sn1 105.5(4) . . ?
C4 N1 C1 110.8(7) . . ?
C4 N1 C7 113.3(6) . . ?
C7 N1 Sn1 106.3(4) . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C2 111.5(7) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C1 C2 C3 112.8(8) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
Sn1 C3 H3A 109.5 . . ?
Sn1 C3 H3B 109.5 . . ?
C2 C3 Sn1 110.6(5) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N1 C4 H4A 109.9 . . ?
N1 C4 H4B 109.9 . . ?
N1 C4 C5 109.0(6) . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
C4 C5 C6 113.4(6) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
Sn1 C6 H6A 109.8 . . ?
Sn1 C6 H6B 109.8 . . ?
C5 C6 Sn1 109.5(5) . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
N1 C7 H7A 109.6 . . ?
N1 C7 H7B 109.6 . . ?
N1 C7 C8 110.2(6) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 C7 112.8(6) . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
Sn1 C9 H9A 109.8 . . ?
Sn1 C9 H9B 109.8 . . ?
C8 C9 Sn1 109.3(6) . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
Sn1 C10 H10A 106.2 . . ?
Sn1 C10 H10B 103.6 . . ?
Sn1 C10 H10 96.1 . . ?
F1B C10 Sn1 109.0(10) . . ?
F1B C10 F2B 118.4(14) . . ?
F1B C10 H10A 106.2 . . ?
F1C C10 Sn1 111.8(10) . . ?
F1C C10 F2C 120.0(13) . . ?
F1C C10 H10B 103.6 . . ?
F1A C10 Sn1 118.3(10) . . ?
F1A C10 H10 96.1 . . ?
F2A C10 Sn1 113.8(10) . . ?
F2A C10 F1A 124.5(14) . . ?
F2A C10 H10 96.1 . . ?
F2B C10 Sn1 110.1(9) . . ?
F2B C10 H10A 106.2 . . ?
F2C C10 Sn1 112.2(9) . . ?
F2C C10 H10B 103.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 N1 C1 C2 -32.2(8) . . . . ?
Sn1 N1 C4 C5 -35.1(7) . . . . ?
Sn1 N1 C7 C8 -31.5(7) . . . . ?
N1 C1 C2 C3 53.6(9) . . . . ?
N1 C4 C5 C6 58.0(9) . . . . ?
N1 C7 C8 C9 55.2(9) . . . . ?
C1 N1 C4 C5 -149.3(7) . . . . ?
C1 N1 C7 C8 84.9(8) . . . . ?
C1 C2 C3 Sn1 -46.1(9) . . . . ?
C4 N1 C1 C2 81.7(8) . . . . ?
C4 N1 C7 C8 -146.9(6) . . . . ?
C4 C5 C6 Sn1 -48.8(8) . . . . ?
C7 N1 C1 C2 -148.8(7) . . . . ?
C7 N1 C4 C5 80.7(8) . . . . ?
C7 C8 C9 Sn1 -48.7(8) . . . . ?

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.65(3)
2 0.35(3)
####################################################################### 
# 
# 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_mami803_p-1
_database_code_depnum_ccdc_archive 'CCDC 2150363'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2022-02-06 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;
_audit_creation_date             2022-01-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H16 F2 Sn'
_chemical_formula_sum            'C19 H16 F2 Sn'
_chemical_formula_weight         401.01
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4404(2)
_cell_length_b                   9.7492(2)
_cell_length_c                   18.7631(4)
_cell_angle_alpha                78.2253(17)
_cell_angle_beta                 84.6029(10)
_cell_angle_gamma                79.0665(9)
_cell_volume                     1657.11(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9755
_cell_measurement_temperature    140.0
_cell_measurement_theta_max      30.047
_cell_measurement_theta_min      2.167
_shelx_estimated_absorpt_T_max   0.823
_shelx_estimated_absorpt_T_min   0.800
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_T_max  0.6042
_exptl_absorpt_correction_T_min  0.5714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0612 before and 0.0532 after correction.
The Ratio of minimum to maximum transmission is 0.9457.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62306
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.130
_diffrn_reflns_theta_min         2.167
_diffrn_ambient_temperature      140.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7641
_reflns_number_total             9756
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         1.380
_refine_diff_density_min         -2.104
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         9756
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0326P)²+1.1494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0764
_refine_special_details          
;
_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C1A(H1A), C1B(H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A), C9A(H9A), C10A(H10A),
 C11A(H11A), C12A(H12A), C13A(H13A), C15A(H15A), C16A(H16A), C17A(H17A),
 C18A(H18A), C19A(H19A), C3B(H3B), C4B(H4B), C5B(H5B), C6B(H6B), C7B(H7B),
 C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B), C13B(H13B), C15B(H15B),
 C16B(H16B), C17B(H17B), C18B(H18B), C19B(H19B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Sn1A Sn 0.24535(2) 0.33480(2) 0.06794(2) 0.02168(5) Uani 1 1 d . . . . .
F1A F 0.4477(2) 0.1935(2) 0.18552(10) 0.0599(5) Uani 1 1 d . . . . .
F2A F 0.4740(2) 0.0794(2) 0.09621(13) 0.0651(6) Uani 1 1 d . . . . .
C1A C 0.4494(3) 0.2123(3) 0.11220(14) 0.0303(5) Uani 1 1 d . . . . .
H1A H 0.530819 0.262370 0.090191 0.036 Uiso 1 1 calc R U . . .
C2A C 0.2039(2) 0.5334(2) 0.10315(13) 0.0227(5) Uani 1 1 d . . . . .
C3A C 0.0730(3) 0.5765(3) 0.13994(13) 0.0265(5) Uani 1 1 d . . . . .
H3A H 0.003728 0.515020 0.151023 0.032 Uiso 1 1 calc R U . . .
C4A C 0.0428(3) 0.7084(3) 0.16055(15) 0.0323(6) Uani 1 1 d . . . . .
H4A H -0.047291 0.736852 0.185180 0.039 Uiso 1 1 calc R U . . .
C5A C 0.1429(3) 0.7986(3) 0.14546(16) 0.0357(6) Uani 1 1 d . . . . .
H5A H 0.122111 0.888639 0.159822 0.043 Uiso 1 1 calc R U . . .
C6A C 0.2737(3) 0.7570(3) 0.10930(18) 0.0375(6) Uani 1 1 d . . . . .
H6A H 0.342575 0.818870 0.098570 0.045 Uiso 1 1 calc R U . . .
C7A C 0.3049(3) 0.6247(3) 0.08855(15) 0.0306(5) Uani 1 1 d . . . . .
H7A H 0.395438 0.596440 0.064298 0.037 Uiso 1 1 calc R U . . .
C8A C 0.2887(2) 0.3624(2) -0.04700(13) 0.0223(4) Uani 1 1 d . . . . .
C9A C 0.3352(3) 0.2442(3) -0.08030(14) 0.0258(5) Uani 1 1 d . . . . .
H9A H 0.345958 0.151074 -0.051456 0.031 Uiso 1 1 calc R U . . .
C10A C 0.3656(3) 0.2620(3) -0.15505(14) 0.0283(5) Uani 1 1 d . . . . .
H10A H 0.397530 0.181215 -0.177104 0.034 Uiso 1 1 calc R U . . .
C11A C 0.3496(3) 0.3976(3) -0.19771(14) 0.0310(5) Uani 1 1 d . . . . .
H11A H 0.369769 0.409462 -0.248952 0.037 Uiso 1 1 calc R U . . .
C12A C 0.3043(3) 0.5154(3) -0.16569(14) 0.0303(5) Uani 1 1 d . . . . .
H12A H 0.293779 0.608151 -0.194898 0.036 Uiso 1 1 calc R U . . .
C13A C 0.2741(3) 0.4981(3) -0.09049(14) 0.0261(5) Uani 1 1 d . . . . .
H13A H 0.243351 0.579402 -0.068706 0.031 Uiso 1 1 calc R U . . .
C14A C 0.0725(2) 0.2196(2) 0.10296(13) 0.0226(4) Uani 1 1 d . . . . .
C15A C -0.0005(3) 0.1753(3) 0.05240(14) 0.0277(5) Uani 1 1 d . . . . .
H15A H 0.030169 0.192777 0.002178 0.033 Uiso 1 1 calc R U . . .
C16A C -0.1169(3) 0.1062(3) 0.07511(16) 0.0331(6) Uani 1 1 d . . . . .
H16A H -0.166062 0.077433 0.040261 0.040 Uiso 1 1 calc R U . . .
C17A C -0.1623(3) 0.0786(3) 0.14826(16) 0.0337(6) Uani 1 1 d . . . . .
H17A H -0.241881 0.030740 0.163538 0.040 Uiso 1 1 calc R U . . .
C18A C -0.0908(3) 0.1211(3) 0.19899(15) 0.0320(6) Uani 1 1 d . . . . .
H18A H -0.121145 0.101951 0.249210 0.038 Uiso 1 1 calc R U . . .
C19A C 0.0249(3) 0.1916(3) 0.17661(13) 0.0267(5) Uani 1 1 d . . . . .
H19A H 0.072522 0.221365 0.211693 0.032 Uiso 1 1 calc R U . . .
Sn1B Sn 0.68064(2) 0.19705(2) 0.44492(2) 0.03342(6) Uani 1 1 d . . . . .
F1B F 0.8446(3) 0.3732(3) 0.33080(11) 0.0797(8) Uani 1 1 d . . . . .
F2B F 0.8439(4) 0.4297(4) 0.43290(19) 0.1370(16) Uani 1 1 d . . . . .
C1B C 0.8464(5) 0.3285(5) 0.40307(18) 0.0690(13) Uani 1 1 d . . . . .
H1B H 0.941876 0.265202 0.412571 0.083 Uiso 1 1 calc R U . . .
C2B C 0.7543(3) 0.0103(3) 0.40041(14) 0.0323(6) Uani 1 1 d . . . . .
C3B C 0.6660(3) -0.0384(3) 0.35993(14) 0.0323(6) Uani 1 1 d . . . . .
H3B H 0.571281 0.012910 0.351062 0.039 Uiso 1 1 calc R U . . .
C4B C 0.7145(3) -0.1614(3) 0.33223(16) 0.0395(6) Uani 1 1 d . . . . .
H4B H 0.652604 -0.193431 0.304532 0.047 Uiso 1 1 calc R U . . .
C5B C 0.8510(3) -0.2375(4) 0.34427(17) 0.0452(7) Uani 1 1 d . . . . .
H5B H 0.883030 -0.322097 0.325346 0.054 Uiso 1 1 calc R U . . .
C6B C 0.9413(3) -0.1905(4) 0.38396(19) 0.0553(9) Uani 1 1 d . . . . .
H6B H 1.036203 -0.242065 0.392078 0.066 Uiso 1 1 calc R U . . .
C7B C 0.8934(3) -0.0679(4) 0.41198(18) 0.0470(8) Uani 1 1 d . . . . .
H7B H 0.956010 -0.036291 0.439518 0.056 Uiso 1 1 calc R U . . .
C8B C 0.6872(3) 0.1463(3) 0.56059(13) 0.0278(5) Uani 1 1 d . . . . .
C9B C 0.7260(3) 0.0042(3) 0.59422(14) 0.0295(5) Uani 1 1 d . . . . .
H9B H 0.749471 -0.067349 0.565328 0.035 Uiso 1 1 calc R U . . .
C10B C 0.7307(3) -0.0335(3) 0.66945(15) 0.0333(6) Uani 1 1 d . . . . .
H10B H 0.755887 -0.130827 0.691782 0.040 Uiso 1 1 calc R U . . .
C11B C 0.6991(3) 0.0693(3) 0.71202(15) 0.0343(6) Uani 1 1 d . . . . .
H11B H 0.703153 0.043195 0.763512 0.041 Uiso 1 1 calc R U . . .
C12B C 0.6613(3) 0.2110(3) 0.67926(15) 0.0340(6) Uani 1 1 d . . . . .
H12B H 0.639751 0.282051 0.708479 0.041 Uiso 1 1 calc R U . . .
C13B C 0.6548(3) 0.2498(3) 0.60413(15) 0.0330(6) Uani 1 1 d . . . . .
H13B H 0.628090 0.347145 0.582209 0.040 Uiso 1 1 calc R U . . .
C14B C 0.4746(3) 0.3048(3) 0.40829(14) 0.0326(6) Uani 1 1 d . . . . .
C15B C 0.3559(3) 0.3291(3) 0.45711(15) 0.0377(6) Uani 1 1 d . . . . .
H15B H 0.367042 0.299651 0.508052 0.045 Uiso 1 1 calc R U . . .
C16B C 0.2221(4) 0.3956(3) 0.43198(18) 0.0440(7) Uani 1 1 d . . . . .
H16B H 0.141968 0.411183 0.465767 0.053 Uiso 1 1 calc R U . . .
C17B C 0.2042(4) 0.4398(3) 0.35766(18) 0.0447(7) Uani 1 1 d . . . . .
H17B H 0.112179 0.485289 0.340540 0.054 Uiso 1 1 calc R U . . .
C18B C 0.3210(4) 0.4172(3) 0.30898(17) 0.0431(7) Uani 1 1 d . . . . .
H18B H 0.309331 0.448523 0.258161 0.052 Uiso 1 1 calc R U . . .
C19B C 0.4553(3) 0.3493(3) 0.33337(15) 0.0364(6) Uani 1 1 d . . . . .
H19B H 0.534585 0.332847 0.299213 0.044 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
Sn1A C1A 2.203(3) . ?
Sn1A C2A 2.127(2) . ?
Sn1A C8A 2.128(2) . ?
Sn1A C14A 2.133(2) . ?
F1A C1A 1.349(3) . ?
F2A C1A 1.362(3) . ?
C1A H1A 1.0000 . ?
C2A C3A 1.393(3) . ?
C2A C7A 1.396(3) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.388(3) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.382(4) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.383(4) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.393(4) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.400(3) . ?
C8A C13A 1.395(3) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.387(3) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.388(4) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.381(4) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.395(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.401(3) . ?
C14A C19A 1.401(3) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.386(4) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.386(4) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.386(4) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.386(4) . ?
C19A H19A 0.9500 . ?
Sn1B C1B 2.197(3) . ?
Sn1B C2B 2.128(3) . ?
Sn1B C8B 2.129(2) . ?
Sn1B C14B 2.131(3) . ?
F1B C1B 1.338(4) . ?
F2B C1B 1.225(4) . ?
C1B H1B 1.0000 . ?
C2B C3B 1.383(4) . ?
C2B C7B 1.400(4) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.385(4) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.373(4) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.377(5) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.384(5) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.395(4) . ?
C8B C13B 1.397(4) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.387(4) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.379(4) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.386(4) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.387(4) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.394(4) . ?
C14B C19B 1.402(4) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.384(5) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.389(5) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.378(5) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.387(4) . ?
C19B H19B 0.9500 . ?

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
C2A Sn1A C1A 108.23(9) . . ?
C2A Sn1A C8A 111.30(9) . . ?
C2A Sn1A C14A 111.14(9) . . ?
C8A Sn1A C1A 103.65(9) . . ?
C8A Sn1A C14A 111.58(9) . . ?
C14A Sn1A C1A 110.65(10) . . ?
Sn1A C1A H1A 109.3 . . ?
F1A C1A Sn1A 112.72(17) . . ?
F1A C1A F2A 106.0(2) . . ?
F1A C1A H1A 109.3 . . ?
F2A C1A Sn1A 110.23(17) . . ?
F2A C1A H1A 109.3 . . ?
C3A C2A Sn1A 120.28(17) . . ?
C3A C2A C7A 118.6(2) . . ?
C7A C2A Sn1A 121.12(17) . . ?
C2A C3A H3A 119.7 . . ?
C4A C3A C2A 120.6(2) . . ?
C4A C3A H3A 119.7 . . ?
C3A C4A H4A 119.8 . . ?
C5A C4A C3A 120.4(2) . . ?
C5A C4A H4A 119.8 . . ?
C4A C5A H5A 120.2 . . ?
C4A C5A C6A 119.6(2) . . ?
C6A C5A H5A 120.2 . . ?
C5A C6A H6A 119.8 . . ?
C5A C6A C7A 120.4(3) . . ?
C7A C6A H6A 119.8 . . ?
C2A C7A H7A 119.8 . . ?
C6A C7A C2A 120.4(2) . . ?
C6A C7A H7A 119.8 . . ?
C9A C8A Sn1A 120.44(17) . . ?
C13A C8A Sn1A 120.89(17) . . ?
C13A C8A C9A 118.7(2) . . ?
C8A C9A H9A 119.7 . . ?
C10A C9A C8A 120.5(2) . . ?
C10A C9A H9A 119.7 . . ?
C9A C10A H10A 119.9 . . ?
C9A C10A C11A 120.2(2) . . ?
C11A C10A H10A 119.9 . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A C10A 120.0(2) . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C11A C12A C13A 120.0(2) . . ?
C13A C12A H12A 120.0 . . ?
C8A C13A H13A 119.7 . . ?
C12A C13A C8A 120.6(2) . . ?
C12A C13A H13A 119.7 . . ?
C15A C14A Sn1A 120.76(18) . . ?
C19A C14A Sn1A 120.89(18) . . ?
C19A C14A C15A 118.3(2) . . ?
C14A C15A H15A 119.8 . . ?
C16A C15A C14A 120.5(2) . . ?
C16A C15A H15A 119.8 . . ?
C15A C16A H16A 119.7 . . ?
C15A C16A C17A 120.6(2) . . ?
C17A C16A H16A 119.7 . . ?
C16A C17A H17A 120.2 . . ?
C18A C17A C16A 119.6(2) . . ?
C18A C17A H17A 120.2 . . ?
C17A C18A H18A 119.9 . . ?
C17A C18A C19A 120.1(2) . . ?
C19A C18A H18A 119.9 . . ?
C14A C19A H19A 119.6 . . ?
C18A C19A C14A 120.9(2) . . ?
C18A C19A H19A 119.6 . . ?
C2B Sn1B C1B 103.13(14) . . ?
C2B Sn1B C8B 109.88(10) . . ?
C2B Sn1B C14B 111.97(10) . . ?
C8B Sn1B C1B 107.55(11) . . ?
C8B Sn1B C14B 113.42(10) . . ?
C14B Sn1B C1B 110.31(15) . . ?
Sn1B C1B H1B 106.4 . . ?
F1B C1B Sn1B 112.0(2) . . ?
F1B C1B H1B 106.4 . . ?
F2B C1B Sn1B 115.3(3) . . ?
F2B C1B F1B 109.8(4) . . ?
F2B C1B H1B 106.4 . . ?
C3B C2B Sn1B 121.2(2) . . ?
C3B C2B C7B 118.0(3) . . ?
C7B C2B Sn1B 120.8(2) . . ?
C2B C3B H3B 119.7 . . ?
C2B C3B C4B 120.6(3) . . ?
C4B C3B H3B 119.7 . . ?
C3B C4B H4B 119.6 . . ?
C5B C4B C3B 120.8(3) . . ?
C5B C4B H4B 119.6 . . ?
C4B C5B H5B 120.2 . . ?
C4B C5B C6B 119.6(3) . . ?
C6B C5B H5B 120.2 . . ?
C5B C6B H6B 120.1 . . ?
C5B C6B C7B 119.9(3) . . ?
C7B C6B H6B 120.1 . . ?
C2B C7B H7B 119.5 . . ?
C6B C7B C2B 121.1(3) . . ?
C6B C7B H7B 119.5 . . ?
C9B C8B Sn1B 118.73(18) . . ?
C9B C8B C13B 118.7(2) . . ?
C13B C8B Sn1B 122.59(19) . . ?
C8B C9B H9B 119.7 . . ?
C10B C9B C8B 120.6(2) . . ?
C10B C9B H9B 119.7 . . ?
C9B C10B H10B 119.8 . . ?
C11B C10B C9B 120.4(3) . . ?
C11B C10B H10B 119.8 . . ?
C10B C11B H11B 120.2 . . ?
C10B C11B C12B 119.6(2) . . ?
C12B C11B H11B 120.2 . . ?
C11B C12B H12B 119.8 . . ?
C11B C12B C13B 120.5(3) . . ?
C13B C12B H12B 119.8 . . ?
C8B C13B H13B 119.9 . . ?
C12B C13B C8B 120.2(3) . . ?
C12B C13B H13B 119.9 . . ?
C15B C14B Sn1B 121.6(2) . . ?
C15B C14B C19B 118.6(3) . . ?
C19B C14B Sn1B 119.8(2) . . ?
C14B C15B H15B 119.7 . . ?
C16B C15B C14B 120.6(3) . . ?
C16B C15B H15B 119.7 . . ?
C15B C16B H16B 119.8 . . ?
C15B C16B C17B 120.4(3) . . ?
C17B C16B H16B 119.8 . . ?
C16B C17B H17B 120.3 . . ?
C18B C17B C16B 119.5(3) . . ?
C18B C17B H17B 120.3 . . ?
C17B C18B H18B 119.6 . . ?
C17B C18B C19B 120.7(3) . . ?
C19B C18B H18B 119.6 . . ?
C14B C19B H19B 119.9 . . ?
C18B C19B C14B 120.2(3) . . ?
C18B C19B H19B 119.9 . . ?

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
Sn1A C2A C3A C4A -177.43(19) . . . . ?
Sn1A C2A C7A C6A 177.3(2) . . . . ?
Sn1A C8A C9A C10A -178.99(18) . . . . ?
Sn1A C8A C13A C12A 179.24(18) . . . . ?
Sn1A C14A C15A C16A -177.06(18) . . . . ?
Sn1A C14A C19A C18A 177.71(18) . . . . ?
C2A C3A C4A C5A -0.6(4) . . . . ?
C3A C2A C7A C6A -1.1(4) . . . . ?
C3A C4A C5A C6A 0.3(4) . . . . ?
C4A C5A C6A C7A -0.4(4) . . . . ?
C5A C6A C7A C2A 0.8(4) . . . . ?
C7A C2A C3A C4A 1.0(4) . . . . ?
C8A C9A C10A C11A -0.3(4) . . . . ?
C9A C8A C13A C12A 0.5(4) . . . . ?
C9A C10A C11A C12A 0.5(4) . . . . ?
C10A C11A C12A C13A -0.3(4) . . . . ?
C11A C12A C13A C8A -0.2(4) . . . . ?
C13A C8A C9A C10A -0.2(4) . . . . ?
C14A C15A C16A C17A -0.6(4) . . . . ?
C15A C14A C19A C18A 0.4(4) . . . . ?
C15A C16A C17A C18A 0.3(4) . . . . ?
C16A C17A C18A C19A 0.4(4) . . . . ?
C17A C18A C19A C14A -0.7(4) . . . . ?
C19A C14A C15A C16A 0.3(4) . . . . ?
Sn1B C2B C3B C4B -179.0(2) . . . . ?
Sn1B C2B C7B C6B 179.2(3) . . . . ?
Sn1B C8B C9B C10B -179.56(19) . . . . ?
Sn1B C8B C13B C12B -179.7(2) . . . . ?
Sn1B C14B C15B C16B -178.1(2) . . . . ?
Sn1B C14B C19B C18B 178.9(2) . . . . ?
C2B C3B C4B C5B 0.0(4) . . . . ?
C3B C2B C7B C6B -0.2(5) . . . . ?
C3B C4B C5B C6B -0.5(5) . . . . ?
C4B C5B C6B C7B 0.6(5) . . . . ?
C5B C6B C7B C2B -0.3(5) . . . . ?
C7B C2B C3B C4B 0.3(4) . . . . ?
C8B C9B C10B C11B -1.0(4) . . . . ?
C9B C8B C13B C12B 0.0(4) . . . . ?
C9B C10B C11B C12B 0.5(4) . . . . ?
C10B C11B C12B C13B 0.2(4) . . . . ?
C11B C12B C13B C8B -0.4(4) . . . . ?
C13B C8B C9B C10B 0.7(4) . . . . ?
C14B C15B C16B C17B -0.3(4) . . . . ?
C15B C14B C19B C18B 0.6(4) . . . . ?
C15B C16B C17B C18B -0.2(4) . . . . ?
C16B C17B C18B C19B 0.9(4) . . . . ?
C17B C18B C19B C14B -1.1(4) . . . . ?
C19B C14B C15B C16B 0.0(4) . . . . ?

