# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 2055535'
loop_
_audit_author_name
_audit_author_address
'Andrew Johnson'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-01-12 deposited with the CCDC.	2021-09-08 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         'C14 H36 N4 O2 Sn2'
_chemical_formula_sum            'C14 H36 N4 O2 Sn2'
_chemical_formula_weight         529.85

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   7.5712(4)
_cell_length_b                   8.6744(5)
_cell_length_c                   9.2638(4)
_cell_angle_alpha                73.154(5)
_cell_angle_beta                 74.104(5)
_cell_angle_gamma                68.138(5)
_cell_volume                     530.90(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2621
_cell_measurement_theta_min      6.3890
_cell_measurement_theta_max      72.7120

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_F_000             264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.141
_exptl_absorpt_coefficient_mu    18.795
_shelx_estimated_absorpt_T_min   0.065
_shelx_estimated_absorpt_T_max   0.177
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 0 5 0.0836
-3 0 -5 0.0570
1 5 -1 0.1224
-1 -5 2 0.1176
-3 3 1 0.0637
3 -3 -1 0.0947
0 5 1 0.1000
-5 -1 0 0.0884
-1 2 5 0.0685
1 4 5 0.0965
3 2 -4 0.1175
1 -2 -5 0.0957
3 -2 2 0.0887
5 0 2 0.1000
-4 2 -2 0.0594
-5 -1 -2 0.0858
-3 0 3 0.0752
-2 3 4 0.0634
4 2 -2 0.1160
0 0 -6 0.0766
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.9976 0.0012 4.9962 -0.8489 -0.5349 0.0255
-2.9976 -0.0012 -4.9962 0.8489 0.5349 -0.0255
0.9983 4.9927 -0.9976 0.3011 0.3331 0.8848
-0.9983 -4.9923 1.9971 -0.4733 -0.3121 -0.9187
-2.9981 2.9968 1.0023 -0.1095 1.0014 0.2427
2.9981 -2.9968 -1.0023 0.1095 -1.0014 -0.2427
-0.0009 4.9935 1.0019 -0.0474 0.5884 0.7520
-4.9958 -0.9978 0.0018 -0.0453 0.9530 -0.4821
-0.9995 1.9992 4.9990 -0.8152 0.5453 0.0799
0.9985 3.9961 4.9990 -0.7571 0.3457 0.5243
2.9972 1.9953 -3.9985 0.7510 -0.4970 0.6449
0.9995 -1.9992 -4.9990 0.8152 -0.5453 -0.0799
2.9980 -1.9971 1.9967 -0.3822 -0.8249 -0.1872
4.9960 -0.0002 1.9968 -0.3241 -1.0245 0.2572
-3.9972 1.9973 -1.9963 0.3781 1.0382 0.1222
-4.9958 -0.9984 -1.9973 0.2991 0.9110 -0.4143
-2.9976 0.0016 2.9999 -0.5288 0.7029 -0.2966
-1.9989 2.9977 4.0004 -0.6221 0.8511 0.2060
3.9964 1.9959 -1.9999 0.4106 -0.6683 0.6421
-0.0000 -0.0021 -5.9971 1.0333 -0.1260 0.2033
_exptl_absorpt_correction_T_min  0.192
_exptl_absorpt_correction_T_max  0.534
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.630
_oxdiff_exptl_absorpt_empirical_full_max 2.251
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            3776
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         5.078
_diffrn_reflns_theta_max         72.931
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2104
_reflns_number_gt                2057
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0570P)²+0.1249P] 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_number_reflns         2104
_refine_ls_number_parameters     105
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0799
_refine_ls_wR_factor_gt          0.0792
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_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 0.34543(3) 0.38646(2) 0.51699(2) 0.01721(11) Uani 1 1 d . . . . .
O1 O 0.5480(4) 0.1684(3) 0.6024(3) 0.0229(5) Uani 1 1 d . . . . .
N1 N 0.1586(5) 0.2119(4) 0.7661(4) 0.0235(6) Uani 1 1 d . . . . .
N2 N 0.3929(4) 0.5357(3) 0.6524(3) 0.0194(6) Uani 1 1 d . . . . .
C1 C 0.4942(5) 0.0261(4) 0.6947(4) 0.0213(7) Uani 1 1 d . . . . .
H1 H 0.456194 -0.025855 0.629509 0.026 Uiso 1 1 calc R U . . .
C2 C 0.6698(6) -0.1032(5) 0.7604(5) 0.0300(8) Uani 1 1 d . . . . .
H2A H 0.636474 -0.204314 0.823168 0.045 Uiso 1 1 calc R U . . .
H2B H 0.708069 -0.052819 0.824157 0.045 Uiso 1 1 calc R U . . .
H2C H 0.777533 -0.135259 0.676153 0.045 Uiso 1 1 calc R U . . .
C3 C 0.3239(6) 0.0770(5) 0.8245(4) 0.0242(7) Uani 1 1 d . . . . .
H3A H 0.283625 -0.023616 0.882736 0.029 Uiso 1 1 calc R U . . .
H3B H 0.365718 0.116336 0.895863 0.029 Uiso 1 1 calc R U . . .
C4 C 0.0208(6) 0.2972(6) 0.8868(5) 0.0356(9) Uani 1 1 d . . . . .
H4A H -0.082458 0.391786 0.841849 0.053 Uiso 1 1 calc R U . . .
H4B H 0.088329 0.340701 0.934263 0.053 Uiso 1 1 calc R U . . .
H4C H -0.035549 0.216043 0.964912 0.053 Uiso 1 1 calc R U . . .
C5 C 0.0562(6) 0.1487(5) 0.6954(5) 0.0317(8) Uani 1 1 d . . . . .
H5A H -0.052492 0.242904 0.657308 0.048 Uiso 1 1 calc R U . . .
H5B H 0.007209 0.061949 0.771701 0.048 Uiso 1 1 calc R U . . .
H5C H 0.145298 0.098986 0.609636 0.048 Uiso 1 1 calc R U . . .
C6 C 0.4655(6) 0.4438(5) 0.7958(4) 0.0269(8) Uani 1 1 d . . . . .
H6A H 0.512112 0.516431 0.829788 0.040 Uiso 1 1 calc R U . . .
H6B H 0.572205 0.340097 0.778217 0.040 Uiso 1 1 calc R U . . .
H6C H 0.360731 0.413854 0.875092 0.040 Uiso 1 1 calc R U . . .
C7 C 0.2191(6) 0.6804(5) 0.6830(5) 0.0291(8) Uani 1 1 d . . . . .
H7A H 0.251280 0.755970 0.725160 0.044 Uiso 1 1 calc R U . . .
H7B H 0.118169 0.638788 0.757230 0.044 Uiso 1 1 calc R U . . .
H7C H 0.171905 0.743009 0.587215 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
Sn1 O1 2.047(2) . ?
Sn1 N2 2.216(3) . ?
Sn1 N2 2.350(3) 2_666 ?
Sn1 N1 2.720(3) . ?
O1 C1 1.412(4) . ?
N1 C5 1.460(5) . ?
N1 C3 1.464(5) . ?
N1 C4 1.467(5) . ?
N2 C7 1.470(4) . ?
N2 C6 1.471(4) . ?
C1 C2 1.527(5) . ?
C1 C3 1.529(5) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 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
O1 Sn1 N2 92.59(10) . . ?
O1 Sn1 N2 86.48(10) . 2_666 ?
N2 Sn1 N2 80.64(11) . 2_666 ?
O1 Sn1 N1 72.21(10) . . ?
N2 Sn1 N1 93.82(10) . . ?
N2 Sn1 N1 157.78(10) 2_666 . ?
C1 O1 Sn1 121.0(2) . . ?
C5 N1 C3 112.1(3) . . ?
C5 N1 C4 109.0(3) . . ?
C3 N1 C4 111.9(3) . . ?
C5 N1 Sn1 102.0(2) . . ?
C3 N1 Sn1 100.5(2) . . ?
C4 N1 Sn1 120.9(2) . . ?
C7 N2 C6 109.4(3) . . ?
C7 N2 Sn1 111.3(2) . . ?
C6 N2 Sn1 117.8(2) . . ?
C7 N2 Sn1 114.0(2) . 2_666 ?
C6 N2 Sn1 104.7(2) . 2_666 ?
Sn1 N2 Sn1 99.36(10) . 2_666 ?
O1 C1 C2 108.1(3) . . ?
O1 C1 C3 111.1(3) . . ?
C2 C1 C3 110.3(3) . . ?
O1 C1 H1 109.1 . . ?
C2 C1 H1 109.1 . . ?
C3 C1 H1 109.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C1 111.8(3) . . ?
N1 C3 H3A 109.3 . . ?
C1 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
C1 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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
Sn1 O1 C1 C2 -171.0(2) . . . . ?
Sn1 O1 C1 C3 -49.9(4) . . . . ?
C5 N1 C3 C1 74.8(4) . . . . ?
C4 N1 C3 C1 -162.4(3) . . . . ?
Sn1 N1 C3 C1 -32.8(3) . . . . ?
O1 C1 C3 N1 55.0(4) . . . . ?
C2 C1 C3 N1 174.9(3) . . . . ?

_refine_diff_density_max         1.180
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.137



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

data_1c
_database_code_depnum_ccdc_archive 'CCDC 2055536'
loop_
_audit_author_name
_audit_author_address
'Andrew Johnson'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-01-12 deposited with the CCDC.	2021-09-08 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         'C16 H40 N4 O2 Sn2'
_chemical_formula_sum            'C16 H40 N4 O2 Sn2'
_chemical_formula_weight         557.90

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   9.2945(3)
_cell_length_b                   11.9266(4)
_cell_length_c                   10.7094(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.737(4)
_cell_angle_gamma                90
_cell_volume                     1166.37(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2851
_cell_measurement_theta_min      3.6290
_cell_measurement_theta_max      25.8240

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    2.156
_shelx_estimated_absorpt_T_min   0.615
_shelx_estimated_absorpt_T_max   0.752
_exptl_absorpt_correction_T_min  0.97230
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.891
_oxdiff_exptl_absorpt_empirical_full_max 1.126
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.0(3)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            7109
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.416
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2261
_reflns_number_gt                1828
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0065P)²] 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_number_reflns         2261
_refine_ls_number_parameters     115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0606
_refine_ls_wR_factor_gt          0.0538
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.49967(3) 0.54128(2) 0.33598(3) 0.02026(11) Uani 1 1 d . . . . .
O1 O 0.4435(3) 0.4093(2) 0.4492(2) 0.0193(6) Uani 1 1 d . . . . .
N1 N 0.4047(4) 0.3742(3) 0.1841(3) 0.0234(8) Uani 1 1 d . . . . .
N2 N 0.7092(3) 0.4843(3) 0.3384(3) 0.0230(8) Uani 1 1 d . . . . .
C1 C 0.3412(4) 0.3252(3) 0.3957(4) 0.0222(10) Uani 1 1 d . . . . .
C2 C 0.3538(5) 0.2250(3) 0.4862(4) 0.0347(12) Uani 1 1 d . . . . .
H2A H 0.288651 0.164936 0.447181 0.052 Uiso 1 1 calc R U . . .
H2B H 0.325851 0.248020 0.566168 0.052 Uiso 1 1 calc R U . . .
H2C H 0.455120 0.197831 0.503069 0.052 Uiso 1 1 calc R U . . .
C3 C 0.1851(4) 0.3724(4) 0.3781(4) 0.0313(11) Uani 1 1 d . . . . .
H3A H 0.116634 0.319169 0.328906 0.047 Uiso 1 1 calc R U . . .
H3B H 0.180547 0.443964 0.332528 0.047 Uiso 1 1 calc R U . . .
H3C H 0.158521 0.384184 0.461425 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3850(4) 0.2837(3) 0.2725(4) 0.0223(10) Uani 1 1 d . . . . .
H4A H 0.477592 0.240948 0.294187 0.027 Uiso 1 1 calc R U . . .
H4B H 0.308613 0.231772 0.229215 0.027 Uiso 1 1 calc R U . . .
C5 C 0.2696(5) 0.4015(4) 0.0956(4) 0.0329(11) Uani 1 1 d . . . . .
H5A H 0.287016 0.465198 0.042610 0.049 Uiso 1 1 calc R U . . .
H5B H 0.192977 0.421028 0.143511 0.049 Uiso 1 1 calc R U . . .
H5C H 0.238139 0.336478 0.041355 0.049 Uiso 1 1 calc R U . . .
C6 C 0.5183(5) 0.3424(4) 0.1100(4) 0.0340(12) Uani 1 1 d . . . . .
H6A H 0.535498 0.405250 0.055640 0.051 Uiso 1 1 calc R U . . .
H6B H 0.484950 0.277052 0.056923 0.051 Uiso 1 1 calc R U . . .
H6C H 0.609518 0.323907 0.168307 0.051 Uiso 1 1 calc R U . . .
C7 C 0.8026(5) 0.5389(3) 0.2622(4) 0.0336(12) Uani 1 1 d . . . . .
H7A H 0.829601 0.485048 0.201330 0.050 Uiso 1 1 calc R U . . .
H7B H 0.891418 0.566489 0.317748 0.050 Uiso 1 1 calc R U . . .
H7C H 0.749983 0.601997 0.215999 0.050 Uiso 1 1 calc R U . . .
C8 C 0.7814(5) 0.3929(4) 0.4124(4) 0.0324(11) Uani 1 1 d . . . . .
H8A H 0.869935 0.420621 0.468186 0.049 Uiso 1 1 calc R U . . .
H8B H 0.808167 0.335449 0.355441 0.049 Uiso 1 1 calc R U . . .
H8C H 0.715217 0.360441 0.464000 0.049 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 N2 2.059(3) . ?
Sn1 O1 2.111(2) . ?
Sn1 O1 2.338(3) 3_666 ?
Sn1 N1 2.619(3) . ?
O1 C1 1.426(4) . ?
N1 C5 1.462(5) . ?
N1 C4 1.469(5) . ?
N1 C6 1.484(4) . ?
N2 C8 1.438(5) . ?
N2 C7 1.452(4) . ?
C1 C2 1.529(5) . ?
C1 C4 1.534(5) . ?
C1 C3 1.535(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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
N2 Sn1 O1 94.67(11) . . ?
N2 Sn1 O1 91.79(11) . 3_666 ?
O1 Sn1 O1 69.98(10) . 3_666 ?
N2 Sn1 N1 88.00(12) . . ?
O1 Sn1 N1 72.44(10) . . ?
O1 Sn1 N1 142.27(9) 3_666 . ?
C1 O1 Sn1 120.8(2) . . ?
C1 O1 Sn1 125.7(2) . 3_666 ?
Sn1 O1 Sn1 110.02(10) . 3_666 ?
C5 N1 C4 112.7(3) . . ?
C5 N1 C6 108.7(3) . . ?
C4 N1 C6 110.1(3) . . ?
C5 N1 Sn1 112.5(2) . . ?
C4 N1 Sn1 103.1(2) . . ?
C6 N1 Sn1 109.6(2) . . ?
C8 N2 C7 112.6(3) . . ?
C8 N2 Sn1 126.9(2) . . ?
C7 N2 Sn1 120.6(3) . . ?
O1 C1 C2 109.2(3) . . ?
O1 C1 C4 107.9(3) . . ?
C2 C1 C4 106.9(3) . . ?
O1 C1 C3 109.6(3) . . ?
C2 C1 C3 108.9(3) . . ?
C4 C1 C3 114.1(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C1 113.7(3) . . ?
N1 C4 H4A 108.8 . . ?
C1 C4 H4A 108.8 . . ?
N1 C4 H4B 108.8 . . ?
C1 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
Sn1 O1 C1 C2 164.1(2) . . . . ?
Sn1 O1 C1 C2 -39.2(4) 3_666 . . . ?
Sn1 O1 C1 C4 48.2(4) . . . . ?
Sn1 O1 C1 C4 -155.1(2) 3_666 . . . ?
Sn1 O1 C1 C3 -76.6(3) . . . . ?
Sn1 O1 C1 C3 80.1(4) 3_666 . . . ?
C5 N1 C4 C1 -89.8(4) . . . . ?
C6 N1 C4 C1 148.6(4) . . . . ?
Sn1 N1 C4 C1 31.7(4) . . . . ?
O1 C1 C4 N1 -52.0(4) . . . . ?
C2 C1 C4 N1 -169.4(3) . . . . ?
C3 C1 C4 N1 70.1(4) . . . . ?

_refine_diff_density_max         0.529
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.123



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

data_3c
_database_code_depnum_ccdc_archive 'CCDC 2055543'
loop_
_audit_author_name
_audit_author_address
'Andrew Johnson'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-01-12 deposited with the CCDC.	2021-09-08 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         ?
_chemical_formula_sum            'C12 H28 N2 O2 Sn'
_chemical_formula_weight         351.05

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   8.1592(3)
_cell_length_b                   13.8664(5)
_cell_length_c                   14.1626(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1602.34(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7013
_cell_measurement_theta_min      4.0680
_cell_measurement_theta_max      28.6040

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.590
_shelx_estimated_absorpt_T_min   0.569
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_T_min  0.61849
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            13388
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.234
_diffrn_reflns_theta_max         29.403
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             3800
_reflns_number_gt                3602
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.660
_reflns_Friedel_fraction_max     0.792
_reflns_Friedel_fraction_full    0.957

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion 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)+(0.0151P)²+0.0443P] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.16(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3800
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0430
_refine_ls_wR_factor_gt          0.0422
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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 0.35553(3) 0.26864(2) 0.65825(2) 0.01911(6) Uani 1 1 d . . . . .
O1 O 0.5109(3) 0.37185(16) 0.71056(16) 0.0218(5) Uani 1 1 d . . . . .
O2 O 0.1424(3) 0.34477(14) 0.66687(17) 0.0240(5) Uani 1 1 d . . . . .
N1 N 0.3330(3) 0.25435(17) 0.8394(2) 0.0224(6) Uani 1 1 d . . . . .
N2 N 0.3593(4) 0.38168(18) 0.52656(19) 0.0203(6) Uani 1 1 d . . . . .
C1 C 0.5769(4) 0.3599(2) 0.8020(2) 0.0215(8) Uani 1 1 d . . . . .
C2 C 0.4383(4) 0.3347(2) 0.8711(2) 0.0231(8) Uani 1 1 d . . . . .
H2A H 0.487081 0.317541 0.932848 0.028 Uiso 1 1 calc R U . . .
H2B H 0.369194 0.392551 0.880605 0.028 Uiso 1 1 calc R U . . .
C3 C 0.1630(4) 0.2687(3) 0.8716(3) 0.0353(9) Uani 1 1 d . . . . .
H3A H 0.160404 0.270656 0.940749 0.053 Uiso 1 1 calc R U . . .
H3B H 0.094649 0.215239 0.849155 0.053 Uiso 1 1 calc R U . . .
H3C H 0.120809 0.329582 0.846306 0.053 Uiso 1 1 calc R U . . .
C4 C 0.3921(5) 0.1604(3) 0.8736(3) 0.0375(11) Uani 1 1 d . . . . .
H4A H 0.505154 0.150374 0.852395 0.056 Uiso 1 1 calc R U . . .
H4B H 0.322174 0.109013 0.848413 0.056 Uiso 1 1 calc R U . . .
H4C H 0.388316 0.159246 0.942739 0.056 Uiso 1 1 calc R U . . .
C5 C 0.7145(4) 0.2849(3) 0.7997(3) 0.0344(10) Uani 1 1 d . . . . .
H5A H 0.672680 0.224509 0.773071 0.052 Uiso 1 1 calc R U . . .
H5B H 0.754084 0.273332 0.864087 0.052 Uiso 1 1 calc R U . . .
H5C H 0.804866 0.308819 0.760620 0.052 Uiso 1 1 calc R U . . .
C6 C 0.6485(5) 0.4565(2) 0.8326(3) 0.0341(8) Uani 1 1 d . . . . .
H6A H 0.736797 0.474945 0.789319 0.051 Uiso 1 1 calc R U . . .
H6B H 0.692180 0.450873 0.896799 0.051 Uiso 1 1 calc R U . . .
H6C H 0.562412 0.505786 0.831312 0.051 Uiso 1 1 calc R U . . .
C11 C 0.1282(4) 0.4397(2) 0.6318(2) 0.0212(7) Uani 1 1 d . . . . .
C12 C 0.2766(4) 0.4653(2) 0.5685(3) 0.0238(8) Uani 1 1 d . . . . .
H12A H 0.238728 0.508206 0.517021 0.029 Uiso 1 1 calc R U . . .
H12B H 0.357119 0.501841 0.606674 0.029 Uiso 1 1 calc R U . . .
C13 C 0.5234(4) 0.4099(3) 0.4929(3) 0.0331(9) Uani 1 1 d . . . . .
H13A H 0.512655 0.459717 0.444176 0.050 Uiso 1 1 calc R U . . .
H13B H 0.579132 0.353516 0.466308 0.050 Uiso 1 1 calc R U . . .
H13C H 0.587584 0.435347 0.545840 0.050 Uiso 1 1 calc R U . . .
C14 C 0.2654(5) 0.3387(3) 0.4483(3) 0.0345(10) Uani 1 1 d . . . . .
H14A H 0.159790 0.315237 0.471995 0.052 Uiso 1 1 calc R U . . .
H14B H 0.327287 0.284712 0.421364 0.052 Uiso 1 1 calc R U . . .
H14C H 0.246540 0.387470 0.399406 0.052 Uiso 1 1 calc R U . . .
C15 C -0.0347(4) 0.4486(3) 0.5795(3) 0.0295(9) Uani 1 1 d . . . . .
H15A H -0.035813 0.403980 0.525803 0.044 Uiso 1 1 calc R U . . .
H15B H -0.048049 0.514800 0.556560 0.044 Uiso 1 1 calc R U . . .
H15C H -0.124832 0.432680 0.622491 0.044 Uiso 1 1 calc R U . . .
C16 C 0.1282(5) 0.5104(2) 0.7150(3) 0.0334(9) Uani 1 1 d . . . . .
H16A H 0.033238 0.497607 0.755463 0.050 Uiso 1 1 calc R U . . .
H16B H 0.122154 0.576644 0.690996 0.050 Uiso 1 1 calc R U . . .
H16C H 0.229100 0.502320 0.751632 0.050 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 O2 2.038(2) . ?
Sn1 O1 2.050(2) . ?
Sn1 N2 2.436(3) . ?
Sn1 N1 2.580(3) . ?
O1 C1 1.412(4) . ?
O2 C11 1.411(4) . ?
N1 C4 1.471(4) . ?
N1 C3 1.474(4) . ?
N1 C2 1.477(4) . ?
N2 C12 1.468(4) . ?
N2 C14 1.474(4) . ?
N2 C13 1.475(4) . ?
C1 C6 1.524(5) . ?
C1 C5 1.531(5) . ?
C1 C2 1.536(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C11 C15 1.527(5) . ?
C11 C16 1.533(5) . ?
C11 C12 1.548(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
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 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
O2 Sn1 O1 98.30(10) . . ?
O2 Sn1 N2 73.94(9) . . ?
O1 Sn1 N2 79.62(9) . . ?
O2 Sn1 N1 85.38(8) . . ?
O1 Sn1 N1 74.83(9) . . ?
N2 Sn1 N1 144.25(8) . . ?
C1 O1 Sn1 119.0(2) . . ?
C11 O2 Sn1 122.13(19) . . ?
C4 N1 C3 109.0(3) . . ?
C4 N1 C2 112.2(3) . . ?
C3 N1 C2 110.6(3) . . ?
C4 N1 Sn1 111.9(2) . . ?
C3 N1 Sn1 111.38(19) . . ?
C2 N1 Sn1 101.71(19) . . ?
C12 N2 C14 112.7(3) . . ?
C12 N2 C13 109.8(3) . . ?
C14 N2 C13 109.7(3) . . ?
C12 N2 Sn1 101.13(19) . . ?
C14 N2 Sn1 108.0(2) . . ?
C13 N2 Sn1 115.5(2) . . ?
O1 C1 C6 107.7(3) . . ?
O1 C1 C5 109.9(3) . . ?
C6 C1 C5 108.8(3) . . ?
O1 C1 C2 109.2(3) . . ?
C6 C1 C2 107.5(3) . . ?
C5 C1 C2 113.5(3) . . ?
N1 C2 C1 114.0(3) . . ?
N1 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.6 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O2 C11 C15 108.5(3) . . ?
O2 C11 C16 109.0(3) . . ?
C15 C11 C16 108.7(3) . . ?
O2 C11 C12 110.7(3) . . ?
C15 C11 C12 112.4(3) . . ?
C16 C11 C12 107.3(3) . . ?
N2 C12 C11 114.3(3) . . ?
N2 C12 H12A 108.7 . . ?
C11 C12 H12A 108.7 . . ?
N2 C12 H12B 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
Sn1 O1 C1 C6 -165.3(2) . . . . ?
Sn1 O1 C1 C5 76.4(3) . . . . ?
Sn1 O1 C1 C2 -48.7(3) . . . . ?
C4 N1 C2 C1 91.1(4) . . . . ?
C3 N1 C2 C1 -146.9(3) . . . . ?
Sn1 N1 C2 C1 -28.5(3) . . . . ?
O1 C1 C2 N1 50.7(4) . . . . ?
C6 C1 C2 N1 167.3(3) . . . . ?
C5 C1 C2 N1 -72.3(4) . . . . ?
Sn1 O2 C11 C15 136.9(2) . . . . ?
Sn1 O2 C11 C16 -104.8(3) . . . . ?
Sn1 O2 C11 C12 13.1(4) . . . . ?
C14 N2 C12 C11 74.6(4) . . . . ?
C13 N2 C12 C11 -162.8(3) . . . . ?
Sn1 N2 C12 C11 -40.4(3) . . . . ?
O2 C11 C12 N2 24.0(4) . . . . ?
C15 C11 C12 N2 -97.6(3) . . . . ?
C16 C11 C12 N2 143.0(3) . . . . ?

_refine_diff_density_max         0.313
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.071



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

data_1d
_database_code_depnum_ccdc_archive 'CCDC 2055538'
loop_
_audit_author_name
_audit_author_address
'Dr Andrerw Johnson'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2021-09-08 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         'C16 H28 F12 N4 O2 Sn2'
_chemical_formula_sum            'C16 H28 F12 N4 O2 Sn2'
_chemical_formula_weight         773.80

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   12.5872(3)
_cell_length_b                   8.5519(2)
_cell_length_c                   12.5367(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.094(3)
_cell_angle_gamma                90
_cell_volume                     1328.62(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5028
_cell_measurement_theta_min      3.5990
_cell_measurement_theta_max      73.1610

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    15.946
_shelx_estimated_absorpt_T_min   0.161
_shelx_estimated_absorpt_T_max   0.646
_exptl_absorpt_correction_T_min  0.29263
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.659
_oxdiff_exptl_absorpt_empirical_full_max 2.325
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            2647
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         6.288
_diffrn_reflns_theta_max         73.331
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2647
_reflns_number_gt                2403
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
 Olex2 1.3 (Dolomanov et al., 2009)'
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0369P)²+7.8742P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2647
_refine_ls_number_parameters     168
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1072
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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 0.38094(3) 0.91462(4) 0.52041(3) 0.02687(14) Uani 1 1 d . . . . .
F1 F 0.2424(4) 1.0573(7) 0.1814(4) 0.0664(14) Uani 1 1 d . . . . .
F2 F 0.2202(4) 1.2776(5) 0.2495(4) 0.0646(13) Uani 1 1 d . . . . .
F3 F 0.0825(4) 1.1344(6) 0.1902(4) 0.0662(14) Uani 1 1 d . . . . .
F4 F 0.1386(5) 1.0810(7) 0.5223(4) 0.0689(15) Uani 1 1 d . . . . .
F5 F 0.0222(4) 1.1452(8) 0.3849(5) 0.0791(17) Uani 1 1 d . . . . .
F6 F 0.1575(5) 1.2923(5) 0.4395(5) 0.0757(16) Uani 1 1 d . . . . .
O1 O 0.3010(3) 1.0622(5) 0.4022(3) 0.0297(9) Uani 1 1 d . . . . .
N1 N 0.2159(4) 0.7626(6) 0.3936(4) 0.0324(11) Uani 1 1 d . . . . .
N2 N 0.5101(4) 0.8707(6) 0.4251(4) 0.0332(11) Uani 1 1 d . . . . .
C1 C 0.1953(5) 1.0517(7) 0.3551(5) 0.0305(13) Uani 1 1 d . . . . .
C2 C 0.1486(6) 0.8842(8) 0.3365(8) 0.057(2) Uani 1 1 d . . . . .
H2A H 0.077245 0.881250 0.359423 0.068 Uiso 1 1 calc R U . . .
H2B H 0.137068 0.861144 0.257899 0.068 Uiso 1 1 calc R U . . .
C3 C 0.1645(8) 0.6864(13) 0.4748(8) 0.074(3) Uani 1 1 d . . . . .
H3A H 0.103656 0.623132 0.438833 0.111 Uiso 1 1 calc R U . . .
H3B H 0.138147 0.765729 0.520207 0.111 Uiso 1 1 calc R U . . .
H3C H 0.216850 0.618779 0.520124 0.111 Uiso 1 1 calc R U . . .
C4 C 0.2436(8) 0.6449(13) 0.3193(11) 0.092(4) Uani 1 1 d . . . . .
H4A H 0.261101 0.696225 0.254679 0.137 Uiso 1 1 calc R U . . .
H4B H 0.182275 0.574248 0.298257 0.137 Uiso 1 1 calc R U . . .
H4C H 0.306245 0.584984 0.355064 0.137 Uiso 1 1 calc R U . . .
C5 C 0.1849(6) 1.1315(9) 0.2449(5) 0.0413(16) Uani 1 1 d . . . . .
C6 C 0.1267(6) 1.1422(10) 0.4235(7) 0.0499(18) Uani 1 1 d . . . . .
C7 C 0.4839(6) 0.8858(11) 0.3068(6) 0.053(2) Uani 1 1 d . . . . .
H7A H 0.434813 0.801425 0.277122 0.080 Uiso 1 1 calc R U . . .
H7B H 0.550349 0.879036 0.276262 0.080 Uiso 1 1 calc R U . . .
H7C H 0.449162 0.987006 0.287882 0.080 Uiso 1 1 calc R U . . .
C8 C 0.5585(6) 0.7151(8) 0.4551(7) 0.052(2) Uani 1 1 d . . . . .
H8A H 0.627741 0.706635 0.429955 0.077 Uiso 1 1 calc R U . . .
H8B H 0.509634 0.633049 0.421228 0.077 Uiso 1 1 calc R U . . .
H8C H 0.570171 0.702939 0.534063 0.077 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 O1 2.068(4) . ?
Sn1 N2 2.212(5) . ?
Sn1 N2 2.321(5) 3_676 ?
Sn1 N1 2.715(5) . ?
F1 C5 1.329(9) . ?
F2 C5 1.324(8) . ?
F3 C5 1.350(8) . ?
F4 C6 1.329(9) . ?
F5 C6 1.320(9) . ?
F6 C6 1.345(10) . ?
O1 C1 1.360(7) . ?
N1 C2 1.449(8) . ?
N1 C3 1.454(9) . ?
N1 C4 1.455(10) . ?
N2 C7 1.468(9) . ?
N2 C8 1.484(9) . ?
C1 C5 1.526(9) . ?
C1 C6 1.530(10) . ?
C1 C2 1.550(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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
O1 Sn1 N2 91.62(19) . . ?
O1 Sn1 N2 85.20(18) . 3_676 ?
N2 Sn1 N2 80.84(19) . 3_676 ?
O1 Sn1 N1 69.29(16) . . ?
N2 Sn1 N1 99.31(17) . . ?
N2 Sn1 N1 154.49(18) 3_676 . ?
C1 O1 Sn1 125.9(4) . . ?
C2 N1 C3 112.0(7) . . ?
C2 N1 C4 111.4(8) . . ?
C3 N1 C4 108.9(8) . . ?
C2 N1 Sn1 105.5(4) . . ?
C3 N1 Sn1 101.2(4) . . ?
C4 N1 Sn1 117.5(5) . . ?
C7 N2 C8 110.2(6) . . ?
C7 N2 Sn1 118.3(4) . . ?
C8 N2 Sn1 108.9(5) . . ?
C7 N2 Sn1 104.1(4) . 3_676 ?
C8 N2 Sn1 116.1(4) . 3_676 ?
Sn1 N2 Sn1 99.15(19) . 3_676 ?
O1 C1 C5 106.7(5) . . ?
O1 C1 C6 109.2(5) . . ?
C5 C1 C6 108.3(5) . . ?
O1 C1 C2 116.3(5) . . ?
C5 C1 C2 107.9(6) . . ?
C6 C1 C2 108.4(6) . . ?
N1 C2 C1 114.5(5) . . ?
N1 C2 H2A 108.6 . . ?
C1 C2 H2A 108.6 . . ?
N1 C2 H2B 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
F2 C5 F1 105.2(7) . . ?
F2 C5 F3 106.8(6) . . ?
F1 C5 F3 106.0(6) . . ?
F2 C5 C1 114.1(5) . . ?
F1 C5 C1 111.1(6) . . ?
F3 C5 C1 113.1(6) . . ?
F5 C6 F4 107.0(7) . . ?
F5 C6 F6 106.2(7) . . ?
F4 C6 F6 104.8(7) . . ?
F5 C6 C1 115.3(7) . . ?
F4 C6 C1 109.9(6) . . ?
F6 C6 C1 112.9(6) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
Sn1 O1 C1 C5 -155.8(4) . . . . ?
Sn1 O1 C1 C6 87.5(6) . . . . ?
Sn1 O1 C1 C2 -35.5(8) . . . . ?
C3 N1 C2 C1 115.1(8) . . . . ?
C4 N1 C2 C1 -122.6(8) . . . . ?
Sn1 N1 C2 C1 5.9(9) . . . . ?
O1 C1 C2 N1 13.4(11) . . . . ?
C5 C1 C2 N1 133.1(7) . . . . ?
C6 C1 C2 N1 -109.9(8) . . . . ?
O1 C1 C5 F2 -55.6(8) . . . . ?
C6 C1 C5 F2 61.7(8) . . . . ?
C2 C1 C5 F2 178.8(6) . . . . ?
O1 C1 C5 F1 63.0(7) . . . . ?
C6 C1 C5 F1 -179.6(6) . . . . ?
C2 C1 C5 F1 -62.5(8) . . . . ?
O1 C1 C5 F3 -177.9(5) . . . . ?
C6 C1 C5 F3 -60.6(7) . . . . ?
C2 C1 C5 F3 56.5(8) . . . . ?
O1 C1 C6 F5 178.1(6) . . . . ?
C5 C1 C6 F5 62.4(8) . . . . ?
C2 C1 C6 F5 -54.3(8) . . . . ?
O1 C1 C6 F4 -60.9(8) . . . . ?
C5 C1 C6 F4 -176.6(6) . . . . ?
C2 C1 C6 F4 66.7(8) . . . . ?
O1 C1 C6 F6 55.7(8) . . . . ?
C5 C1 C6 F6 -60.0(8) . . . . ?
C2 C1 C6 F6 -176.7(6) . . . . ?

_refine_diff_density_max         1.095
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.128



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2055545'
loop_
_audit_author_name
_audit_author_address
'Andrew Johnson'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-01-12 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H60 N2 O4 Si4 Sn2'
_chemical_formula_sum            'C22 H60 N4 O2 Si4 Sn2'
_chemical_formula_weight         762.48

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   20.53720(10)
_cell_length_b                   12.18560(10)
_cell_length_c                   14.37850(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3598.34(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    24069
_cell_measurement_theta_min      3.6300
_cell_measurement_theta_max      72.9540

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.188
_exptl_absorpt_coefficient_mu    12.523
_shelx_estimated_absorpt_T_min   0.135
_shelx_estimated_absorpt_T_max   0.202
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 6 -6 0.0799
-4 -4 8 0.0579
11 -3 -4 0.1199
-7 6 -3 0.1018
-7 -6 -4 0.0971
11 4 2 0.1370
-13 0 1 0.1023
-7 5 5 0.1217
4 6 5 0.1323
-2 -7 -5 0.1156
-7 1 -8 0.0976
11 -3 4 0.1037
1 0 9 0.0999
-11 3 -4 0.0847
3 -2 -9 0.1358
4 7 -2 0.1102
11 3 -5 0.1304
-1 8 0 0.0910
-3 -8 0 0.1070
6 -7 -3 0.1292
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9997 5.9999 -6.0001 -0.9538 0.2772 -0.0859
-3.9999 -3.9998 8.0001 0.9023 -0.3130 -0.4110
10.9993 -3.0002 -4.0001 -0.0172 -0.0125 1.0046
-6.9995 6.0000 -3.0000 -0.7242 0.2863 -0.5895
-7.0009 -6.0001 -4.0000 0.5209 0.8713 0.0570
11.0005 4.0000 2.0000 -0.4576 -0.7934 0.3788
-12.9998 0.0001 1.0001 0.2070 0.4662 -0.8387
-6.9991 5.0002 5.0001 -0.1938 -0.3211 -0.9066
4.0010 6.0001 5.0000 -0.4325 -0.8262 -0.2859
-2.0011 -7.0002 -5.0000 0.5169 0.7840 0.4579
-7.0004 0.9999 -8.0001 -0.4474 0.9021 -0.1097
10.9999 -3.0000 4.0000 0.4051 -0.6619 0.6374
1.0006 0.0002 9.0001 0.4632 -0.7726 -0.3521
-10.9999 3.0000 -4.0000 -0.4051 0.6619 -0.6374
2.9992 -2.0002 -9.0001 -0.2943 0.6882 0.6962
4.0006 7.0000 -2.0001 -0.9101 -0.3000 -0.0146
10.9999 2.9998 -5.0001 -0.7189 -0.1832 0.7502
-0.9991 8.0001 -0.0000 -0.8534 -0.2938 -0.4614
-3.0009 -8.0000 0.0000 0.9008 0.4622 0.2174
5.9990 -7.0001 -3.0001 0.5276 0.2848 0.8539
_exptl_absorpt_correction_T_min  0.045
_exptl_absorpt_correction_T_max  0.299
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.846
_oxdiff_exptl_absorpt_empirical_full_max 1.219
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            35425
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.627
_diffrn_reflns_theta_max         73.116
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_point_group_measured_fraction_full 0.943
_reflns_number_total             6731
_reflns_number_gt                6641
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_max     0.865
_reflns_Friedel_fraction_full    0.881

_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 Refined as a 2-component inversion 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)+(0.0645P)²+5.0287P] 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 
;
 Refined as an inversion twin.
additionally one SiMe3 group and one NMe2CHOCMe group 
are disordered in the ratio 55:45
;
_refine_ls_abs_structure_Flack   0.034(12)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6731
_refine_ls_number_parameters     415
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1119
_refine_ls_wR_factor_gt          0.1115
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_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 0.47310(2) 0.60234(5) 0.51860(3) 0.04616(16) Uani 1 1 d . . . . .
Sn2 Sn 0.51973(2) 0.88322(5) 0.45562(3) 0.04693(16) Uani 1 1 d . . . . .
Si1 Si 0.33617(10) 0.48201(18) 0.47799(16) 0.0441(5) Uani 1 1 d . . . . .
Si2 Si 0.36633(10) 0.64855(17) 0.33375(15) 0.0403(4) Uani 1 1 d . . . . .
Si3 Si 0.65585(10) 1.01233(16) 0.48999(16) 0.0434(5) Uani 1 1 d . . . . .
Si4 Si 0.63081(10) 0.84723(17) 0.63771(15) 0.0398(4) Uani 1 1 d . . . . .
N1 N 0.5409(3) 0.4660(7) 0.4193(6) 0.0576(19) Uani 1 1 d . . . . .
O2 O 0.4577(3) 0.7905(5) 0.5434(4) 0.0512(14) Uani 1 1 d . . . . .
O1 O 0.5378(3) 0.6971(5) 0.4343(4) 0.0485(13) Uani 1 1 d . . . . .
N2 N 0.3897(3) 0.5754(5) 0.4313(4) 0.0381(13) Uani 1 1 d . . . . .
N4 N 0.6052(3) 0.9148(5) 0.5385(4) 0.0394(14) Uani 1 1 d . . . . .
C21 C 0.3994(6) 0.8499(13) 0.5749(13) 0.042(3) Uani 0.547(12) 1 d D . P A 1
H21 H 0.369066 0.865280 0.522140 0.051 Uiso 0.547(12) 1 calc R U P A 1
C25 C 0.3681(11) 0.767(3) 0.648(2) 0.067(12) Uani 0.547(12) 1 d . . P A 1
H25A H 0.356052 0.698727 0.615630 0.100 Uiso 0.547(12) 1 calc R U P A 1
H25B H 0.329112 0.800027 0.675101 0.100 Uiso 0.547(12) 1 calc R U P A 1
H25C H 0.399704 0.750585 0.696677 0.100 Uiso 0.547(12) 1 calc R U P A 1
C22 C 0.4212(9) 0.9560(15) 0.6229(13) 0.050(5) Uani 0.547(12) 1 d D . P A 1
H22A H 0.452150 0.938611 0.673605 0.060 Uiso 0.547(12) 1 calc R U P A 1
H22B H 0.383013 0.993438 0.650514 0.060 Uiso 0.547(12) 1 calc R U P A 1
N3 N 0.4548(15) 1.034(2) 0.5501(19) 0.046(6) Uani 0.547(12) 1 d . U P A 1
C24 C 0.414(3) 1.091(5) 0.507(5) 0.12(2) Uani 0.547(12) 1 d . U P A 1
H24A H 0.396784 1.147430 0.548743 0.173 Uiso 0.547(12) 1 calc R U P A 1
H24B H 0.378646 1.044150 0.485061 0.173 Uiso 0.547(12) 1 calc R U P A 1
H24C H 0.435470 1.126114 0.453832 0.173 Uiso 0.547(12) 1 calc R U P A 1
C23 C 0.4923(10) 1.1101(17) 0.6071(18) 0.058(5) Uani 0.547(12) 1 d . . P A 1
H23A H 0.521362 1.153096 0.567207 0.087 Uiso 0.547(12) 1 calc R U P A 1
H23B H 0.518143 1.068857 0.652470 0.087 Uiso 0.547(12) 1 calc R U P A 1
H23C H 0.462477 1.159552 0.639897 0.087 Uiso 0.547(12) 1 calc R U P A 1
C21A C 0.4224(12) 0.8278(14) 0.6242(14) 0.051(5) Uani 0.453(12) 1 d D . P A 2
H21A H 0.454255 0.838337 0.676031 0.062 Uiso 0.453(12) 1 calc R U P A 2
C25A C 0.370(2) 0.766(3) 0.658(4) 0.09(2) Uani 0.453(12) 1 d . . P A 2
H25D H 0.340372 0.746939 0.606840 0.134 Uiso 0.453(12) 1 calc R U P A 2
H25E H 0.345869 0.808427 0.704874 0.134 Uiso 0.453(12) 1 calc R U P A 2
H25F H 0.386092 0.697975 0.686849 0.134 Uiso 0.453(12) 1 calc R U P A 2
C22A C 0.3987(11) 0.9402(17) 0.593(2) 0.050(5) Uani 0.453(12) 1 d D . P A 2
H22C H 0.368982 0.931068 0.539655 0.060 Uiso 0.453(12) 1 calc R U P A 2
H22D H 0.373617 0.974043 0.644542 0.060 Uiso 0.453(12) 1 calc R U P A 2
N3A N 0.4488(16) 1.010(2) 0.5681(19) 0.035(6) Uani 0.453(12) 1 d . U P A 2
C24A C 0.4142(17) 1.084(3) 0.486(3) 0.056(8) Uani 0.453(12) 1 d . U P A 2
H24D H 0.391052 1.035918 0.443049 0.085 Uiso 0.453(12) 1 calc R U P A 2
H24E H 0.447671 1.125466 0.452440 0.085 Uiso 0.453(12) 1 calc R U P A 2
H24F H 0.383309 1.135680 0.514583 0.085 Uiso 0.453(12) 1 calc R U P A 2
C23A C 0.4814(14) 1.059(3) 0.642(3) 0.082(10) Uani 0.453(12) 1 d . . P A 2
H23D H 0.463721 1.132512 0.652423 0.123 Uiso 0.453(12) 1 calc R U P A 2
H23E H 0.527888 1.064445 0.626730 0.123 Uiso 0.453(12) 1 calc R U P A 2
H23F H 0.475796 1.014317 0.697771 0.123 Uiso 0.453(12) 1 calc R U P A 2
C1 C 0.5921(6) 0.6427(11) 0.3940(13) 0.095(5) Uani 1 1 d . . . . .
H1 H 0.622292 0.632745 0.447865 0.114 Uiso 1 1 calc R U . . .
C5 C 0.6295(5) 0.7180(9) 0.3306(9) 0.067(3) Uani 1 1 d . . . . .
H5A H 0.601382 0.741211 0.279112 0.100 Uiso 1 1 calc R U . . .
H5B H 0.667497 0.679232 0.305776 0.100 Uiso 1 1 calc R U . . .
H5C H 0.643879 0.782614 0.365554 0.100 Uiso 1 1 calc R U . . .
C2 C 0.5811(7) 0.5326(9) 0.3627(10) 0.083(4) Uani 1 1 d . . . . .
H2A H 0.561477 0.535972 0.299861 0.100 Uiso 1 1 calc R U . . .
H2B H 0.623909 0.495918 0.356432 0.100 Uiso 1 1 calc R U . . .
C4 C 0.5794(6) 0.4045(8) 0.4883(10) 0.072(3) Uani 1 1 d . . . . .
H4A H 0.611735 0.359110 0.456098 0.108 Uiso 1 1 calc R U . . .
H4B H 0.550468 0.357428 0.524859 0.108 Uiso 1 1 calc R U . . .
H4C H 0.601728 0.456177 0.529694 0.108 Uiso 1 1 calc R U . . .
C3 C 0.5029(7) 0.3870(13) 0.3660(14) 0.100(5) Uani 1 1 d . . . . .
H3A H 0.481367 0.424460 0.314123 0.150 Uiso 1 1 calc R U . . .
H3B H 0.469885 0.353576 0.406372 0.150 Uiso 1 1 calc R U . . .
H3C H 0.531722 0.329682 0.341745 0.150 Uiso 1 1 calc R U . . .
C10 C 0.3294(8) 0.7821(10) 0.3652(10) 0.092(4) Uani 1 1 d . . . . .
H10A H 0.296428 0.770870 0.413484 0.138 Uiso 1 1 calc R U . . .
H10B H 0.309036 0.814654 0.310108 0.138 Uiso 1 1 calc R U . . .
H10C H 0.363331 0.831495 0.388657 0.138 Uiso 1 1 calc R U . . .
C11 C 0.4365(6) 0.6794(12) 0.2531(9) 0.085(4) Uani 1 1 d . . . . .
H11A H 0.471263 0.716115 0.287880 0.127 Uiso 1 1 calc R U . . .
H11B H 0.421531 0.727383 0.202728 0.127 Uiso 1 1 calc R U . . .
H11C H 0.453121 0.610720 0.226740 0.127 Uiso 1 1 calc R U . . .
C9 C 0.3074(6) 0.5781(10) 0.2555(9) 0.077(3) Uani 1 1 d . . . . .
H9A H 0.331014 0.528126 0.214036 0.115 Uiso 1 1 calc R U . . .
H9B H 0.284136 0.632913 0.218278 0.115 Uiso 1 1 calc R U . . .
H9C H 0.276199 0.536327 0.292837 0.115 Uiso 1 1 calc R U . . .
C7 C 0.3187(5) 0.3591(9) 0.4031(9) 0.068(3) Uani 1 1 d . . . . .
H7A H 0.301658 0.383374 0.342874 0.101 Uiso 1 1 calc R U . . .
H7B H 0.286444 0.312300 0.433908 0.101 Uiso 1 1 calc R U . . .
H7C H 0.358974 0.317384 0.393450 0.101 Uiso 1 1 calc R U . . .
C8 C 0.2554(4) 0.5440(9) 0.5022(8) 0.069(3) Uani 1 1 d . . . . .
H8A H 0.260202 0.602217 0.548728 0.104 Uiso 1 1 calc R U . . .
H8B H 0.225839 0.487451 0.525953 0.104 Uiso 1 1 calc R U . . .
H8C H 0.237572 0.575052 0.444742 0.104 Uiso 1 1 calc R U . . .
C6 C 0.3647(7) 0.4236(11) 0.5917(9) 0.083(3) Uani 1 1 d . . . . .
H6A H 0.409214 0.395892 0.584778 0.125 Uiso 1 1 calc R U . . .
H6B H 0.335860 0.363413 0.610328 0.125 Uiso 1 1 calc R U . . .
H6C H 0.363871 0.481070 0.639389 0.125 Uiso 1 1 calc R U . . .
C12 C 0.6181(9) 1.0847(12) 0.3908(12) 0.115(7) Uani 1 1 d . . . . .
H12A H 0.612723 1.033574 0.338738 0.172 Uiso 1 1 calc R U . . .
H12B H 0.646110 1.145731 0.371585 0.172 Uiso 1 1 calc R U . . .
H12C H 0.575417 1.113186 0.409422 0.172 Uiso 1 1 calc R U . . .
C14 C 0.7325(7) 0.9562(10) 0.4410(16) 0.129(8) Uani 1 1 d . . . . .
H14A H 0.755024 0.912866 0.488663 0.194 Uiso 1 1 calc R U . . .
H14B H 0.760638 1.016723 0.421014 0.194 Uiso 1 1 calc R U . . .
H14C H 0.722469 0.909235 0.387588 0.194 Uiso 1 1 calc R U . . .
C13 C 0.6791(6) 1.1265(9) 0.5713(10) 0.078(3) Uani 1 1 d . . . . .
H13A H 0.639920 1.166887 0.589860 0.117 Uiso 1 1 calc R U . . .
H13B H 0.709311 1.176383 0.539863 0.117 Uiso 1 1 calc R U . . .
H13C H 0.700095 1.095619 0.626635 0.117 Uiso 1 1 calc R U . . .
C17 C 0.5971(10) 0.7072(13) 0.6591(12) 0.063(5) Uani 0.547(12) 1 d . . P A 1
H17A H 0.550034 0.712300 0.669421 0.094 Uiso 0.547(12) 1 calc R U P A 1
H17B H 0.617942 0.675368 0.714141 0.094 Uiso 0.547(12) 1 calc R U P A 1
H17C H 0.605642 0.660554 0.604956 0.094 Uiso 0.547(12) 1 calc R U P A 1
C15 C 0.6166(10) 0.9217(16) 0.7465(12) 0.066(5) Uani 0.547(12) 1 d . . P A 1
H15A H 0.638797 0.992826 0.744027 0.099 Uiso 0.547(12) 1 calc R U P A 1
H15B H 0.633624 0.878786 0.798729 0.099 Uiso 0.547(12) 1 calc R U P A 1
H15C H 0.569741 0.933338 0.754861 0.099 Uiso 0.547(12) 1 calc R U P A 1
C16 C 0.7232(8) 0.8202(17) 0.6337(14) 0.068(5) Uani 0.547(12) 1 d . . P A 1
H16A H 0.732659 0.765395 0.585629 0.102 Uiso 0.547(12) 1 calc R U P A 1
H16B H 0.737807 0.792736 0.694242 0.102 Uiso 0.547(12) 1 calc R U P A 1
H16C H 0.746084 0.888591 0.619084 0.102 Uiso 0.547(12) 1 calc R U P A 1
C16A C 0.6658(12) 0.7157(16) 0.6133(19) 0.065(6) Uani 0.453(12) 1 d . . P A 2
H16D H 0.631021 0.661008 0.607569 0.098 Uiso 0.453(12) 1 calc R U P A 2
H16E H 0.695109 0.694798 0.664034 0.098 Uiso 0.453(12) 1 calc R U P A 2
H16F H 0.690299 0.719371 0.554916 0.098 Uiso 0.453(12) 1 calc R U P A 2
C17A C 0.5584(10) 0.819(2) 0.7184(15) 0.065(6) Uani 0.453(12) 1 d . . P A 2
H17D H 0.539834 0.888769 0.739462 0.098 Uiso 0.453(12) 1 calc R U P A 2
H17E H 0.573240 0.776662 0.772394 0.098 Uiso 0.453(12) 1 calc R U P A 2
H17F H 0.525242 0.777101 0.684715 0.098 Uiso 0.453(12) 1 calc R U P A 2
C15A C 0.6868(11) 0.9265(17) 0.7139(14) 0.058(6) Uani 0.453(12) 1 d . . P A 2
H15D H 0.729293 0.933543 0.683581 0.087 Uiso 0.453(12) 1 calc R U P A 2
H15E H 0.691956 0.888179 0.773390 0.087 Uiso 0.453(12) 1 calc R U P A 2
H15F H 0.668574 0.999723 0.725058 0.087 Uiso 0.453(12) 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 O1 2.136(6) . ?
Sn1 N2 2.149(6) . ?
Sn1 O2 2.341(6) . ?
Sn1 N1 2.595(8) . ?
Sn2 O2 2.120(6) . ?
Sn2 N4 2.157(6) . ?
Sn2 O1 2.319(6) . ?
Si1 N2 1.719(6) . ?
Si1 C8 1.855(10) . ?
Si1 C6 1.877(12) . ?
Si1 C7 1.880(10) . ?
Si2 N2 1.729(6) . ?
Si2 C10 1.851(11) . ?
Si2 C9 1.862(11) . ?
Si2 C11 1.888(12) . ?
Si3 N4 1.726(6) . ?
Si3 C12 1.848(13) . ?
Si3 C14 1.856(11) . ?
Si3 C13 1.878(11) . ?
Si4 N4 1.728(7) . ?
Si4 C16A 1.791(18) . ?
Si4 C15 1.832(17) . ?
Si4 C15A 1.859(18) . ?
Si4 C17 1.866(15) . ?
Si4 C17A 1.92(2) . ?
Si4 C16 1.926(17) . ?
N1 C2 1.415(14) . ?
N1 C3 1.459(15) . ?
N1 C4 1.473(14) . ?
O2 C21A 1.443(17) . ?
O2 C21 1.470(13) . ?
O1 C1 1.421(12) . ?
C21 C22 1.533(17) . ?
C21 C25 1.59(4) . ?
C21 H21 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C22 N3 1.57(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
N3 C24 1.25(6) . ?
N3 C23 1.46(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21A C25A 1.41(5) . ?
C21A C22A 1.52(2) . ?
C21A H21A 1.0000 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C22A N3A 1.38(4) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
N3A C23A 1.38(5) . ?
N3A C24A 1.64(5) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C1 C2 1.433(17) . ?
C1 C5 1.504(18) . ?
C1 H1 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 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
O1 Sn1 N2 104.3(2) . . ?
O1 Sn1 O2 68.98(19) . . ?
N2 Sn1 O2 97.5(2) . . ?
O1 Sn1 N1 72.6(2) . . ?
N2 Sn1 N1 90.5(2) . . ?
O2 Sn1 N1 141.5(2) . . ?
O2 Sn2 N4 104.8(2) . . ?
O2 Sn2 O1 69.7(2) . . ?
N4 Sn2 O1 96.8(2) . . ?
N2 Si1 C8 112.0(4) . . ?
N2 Si1 C6 113.1(5) . . ?
C8 Si1 C6 105.6(6) . . ?
N2 Si1 C7 115.2(4) . . ?
C8 Si1 C7 105.2(5) . . ?
C6 Si1 C7 104.9(6) . . ?
N2 Si2 C10 111.6(5) . . ?
N2 Si2 C9 115.7(5) . . ?
C10 Si2 C9 106.7(7) . . ?
N2 Si2 C11 112.9(5) . . ?
C10 Si2 C11 106.7(7) . . ?
C9 Si2 C11 102.5(6) . . ?
N4 Si3 C12 112.8(5) . . ?
N4 Si3 C14 114.2(5) . . ?
C12 Si3 C14 103.9(10) . . ?
N4 Si3 C13 114.2(4) . . ?
C12 Si3 C13 103.5(7) . . ?
C14 Si3 C13 107.1(7) . . ?
N4 Si4 C16A 112.7(9) . . ?
N4 Si4 C15 114.8(7) . . ?
N4 Si4 C15A 115.3(6) . . ?
C16A Si4 C15A 109.5(11) . . ?
N4 Si4 C17 117.3(5) . . ?
C15 Si4 C17 104.7(9) . . ?
N4 Si4 C17A 110.4(7) . . ?
C16A Si4 C17A 105.6(12) . . ?
C15A Si4 C17A 102.5(10) . . ?
N4 Si4 C16 110.9(6) . . ?
C15 Si4 C16 105.5(9) . . ?
C17 Si4 C16 102.3(9) . . ?
C2 N1 C3 112.9(12) . . ?
C2 N1 C4 111.4(9) . . ?
C3 N1 C4 107.8(10) . . ?
C2 N1 Sn1 105.2(6) . . ?
C3 N1 Sn1 115.1(6) . . ?
C4 N1 Sn1 104.1(7) . . ?
C21A O2 Sn2 127.8(9) . . ?
C21 O2 Sn2 114.2(8) . . ?
C21A O2 Sn1 120.0(8) . . ?
C21 O2 Sn1 129.7(7) . . ?
Sn2 O2 Sn1 110.5(2) . . ?
C1 O1 Sn1 117.9(7) . . ?
C1 O1 Sn2 129.4(6) . . ?
Sn1 O1 Sn2 110.8(2) . . ?
Si1 N2 Si2 118.7(3) . . ?
Si1 N2 Sn1 112.5(3) . . ?
Si2 N2 Sn1 128.1(3) . . ?
Si3 N4 Si4 118.6(3) . . ?
Si3 N4 Sn2 112.9(3) . . ?
Si4 N4 Sn2 128.2(3) . . ?
O2 C21 C22 108.5(11) . . ?
O2 C21 C25 102.6(14) . . ?
C22 C21 C25 111.1(16) . . ?
O2 C21 H21 111.4 . . ?
C22 C21 H21 111.4 . . ?
C25 C21 H21 111.4 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.4 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C22 N3 109.7(16) . . ?
C21 C22 H22A 109.7 . . ?
N3 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
N3 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C24 N3 C23 106(3) . . ?
C24 N3 C22 112(4) . . ?
C23 N3 C22 104(2) . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25A C21A O2 120(3) . . ?
C25A C21A C22A 110(3) . . ?
O2 C21A C22A 102.1(15) . . ?
C25A C21A H21A 108.2 . . ?
O2 C21A H21A 108.2 . . ?
C22A C21A H21A 108.2 . . ?
C21A C25A H25D 109.5 . . ?
C21A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C21A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
N3A C22A C21A 113(2) . . ?
N3A C22A H22C 108.9 . . ?
C21A C22A H22C 108.9 . . ?
N3A C22A H22D 108.9 . . ?
C21A C22A H22D 108.9 . . ?
H22C C22A H22D 107.7 . . ?
C23A N3A C22A 115(3) . . ?
C23A N3A C24A 121(3) . . ?
C22A N3A C24A 102(3) . . ?
N3A C24A H24D 109.5 . . ?
N3A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
N3A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
N3A C23A H23D 109.5 . . ?
N3A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
N3A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
O1 C1 C2 116.2(9) . . ?
O1 C1 C5 111.3(11) . . ?
C2 C1 C5 117.5(11) . . ?
O1 C1 H1 103.1 . . ?
C2 C1 H1 103.1 . . ?
C5 C1 H1 103.1 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C2 C1 116.6(10) . . ?
N1 C2 H2A 108.1 . . ?
C1 C2 H2A 108.1 . . ?
N1 C2 H2B 108.1 . . ?
C1 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si4 C17 H17A 109.5 . . ?
Si4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si4 C15 H15A 109.5 . . ?
Si4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si4 C16 H16A 109.5 . . ?
Si4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si4 C16A H16D 109.5 . . ?
Si4 C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
Si4 C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
Si4 C17A H17D 109.5 . . ?
Si4 C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
Si4 C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
Si4 C15A H15D 109.5 . . ?
Si4 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
Si4 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 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
C8 Si1 N2 Si2 -53.3(6) . . . . ?
C6 Si1 N2 Si2 -172.6(6) . . . . ?
C7 Si1 N2 Si2 66.9(6) . . . . ?
C8 Si1 N2 Sn1 117.6(5) . . . . ?
C6 Si1 N2 Sn1 -1.6(6) . . . . ?
C7 Si1 N2 Sn1 -122.2(5) . . . . ?
C10 Si2 N2 Si1 93.4(7) . . . . ?
C9 Si2 N2 Si1 -28.8(7) . . . . ?
C11 Si2 N2 Si1 -146.4(6) . . . . ?
C10 Si2 N2 Sn1 -76.0(7) . . . . ?
C9 Si2 N2 Sn1 161.8(6) . . . . ?
C11 Si2 N2 Sn1 44.2(7) . . . . ?
C12 Si3 N4 Si4 -175.0(8) . . . . ?
C14 Si3 N4 Si4 66.6(9) . . . . ?
C13 Si3 N4 Si4 -57.1(7) . . . . ?
C12 Si3 N4 Sn2 10.6(8) . . . . ?
C14 Si3 N4 Sn2 -107.7(9) . . . . ?
C13 Si3 N4 Sn2 128.5(6) . . . . ?
C16A Si4 N4 Si3 -97.8(10) . . . . ?
C15 Si4 N4 Si3 82.8(8) . . . . ?
C15A Si4 N4 Si3 28.8(10) . . . . ?
C17 Si4 N4 Si3 -153.7(8) . . . . ?
C17A Si4 N4 Si3 144.3(10) . . . . ?
C16 Si4 N4 Si3 -36.7(8) . . . . ?
C16A Si4 N4 Sn2 75.5(10) . . . . ?
C15 Si4 N4 Sn2 -103.9(8) . . . . ?
C15A Si4 N4 Sn2 -157.8(9) . . . . ?
C17 Si4 N4 Sn2 19.7(9) . . . . ?
C17A Si4 N4 Sn2 -42.3(10) . . . . ?
C16 Si4 N4 Sn2 136.7(8) . . . . ?
Sn2 O2 C21 C22 -55.7(16) . . . . ?
Sn1 O2 C21 C22 153.5(11) . . . . ?
Sn2 O2 C21 C25 -173.3(12) . . . . ?
Sn1 O2 C21 C25 35.8(17) . . . . ?
O2 C21 C22 N3 65(2) . . . . ?
C25 C21 C22 N3 177.4(19) . . . . ?
C21 C22 N3 C24 85(4) . . . . ?
C21 C22 N3 C23 -160.9(17) . . . . ?
Sn2 O2 C21A C25A 162(3) . . . . ?
Sn1 O2 C21A C25A -35(3) . . . . ?
Sn2 O2 C21A C22A 40(2) . . . . ?
Sn1 O2 C21A C22A -156.4(13) . . . . ?
C25A C21A C22A N3A 174(3) . . . . ?
O2 C21A C22A N3A -58(3) . . . . ?
C21A C22A N3A C23A -79(3) . . . . ?
C21A C22A N3A C24A 148(3) . . . . ?
Sn1 O1 C1 C2 37.2(18) . . . . ?
Sn2 O1 C1 C2 -160.2(10) . . . . ?
Sn1 O1 C1 C5 175.2(8) . . . . ?
Sn2 O1 C1 C5 -22.1(18) . . . . ?
C3 N1 C2 C1 147.4(13) . . . . ?
C4 N1 C2 C1 -91.2(14) . . . . ?
Sn1 N1 C2 C1 21.1(15) . . . . ?
O1 C1 C2 N1 -39(2) . . . . ?
C5 C1 C2 N1 -174.5(12) . . . . ?

_refine_diff_density_max         1.231
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.110



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

data_1a
_database_code_depnum_ccdc_archive 'CCDC 2055540'
loop_
_audit_author_name
_audit_author_address
'Andrew Johnson'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-01-12 deposited with the CCDC.	2021-09-08 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         'C12 H32 N4 O2 Sn2'
_chemical_formula_sum            'C12 H32 N4 O2 Sn2'
_chemical_formula_weight         501.79

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   6.78330(10)
_cell_length_b                   17.20280(10)
_cell_length_c                   8.14230(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.9880(10)
_cell_angle_gamma                90
_cell_volume                     944.955(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11625
_cell_measurement_theta_min      5.1330
_cell_measurement_theta_max      72.8270

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    21.080
_shelx_estimated_absorpt_T_min   0.186
_shelx_estimated_absorpt_T_max   0.419
_exptl_absorpt_correction_T_min  0.20494
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.578
_oxdiff_exptl_absorpt_empirical_full_max 3.036
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.0(3)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            18198
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         5.142
_diffrn_reflns_theta_max         72.982
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1884
_reflns_number_gt                1812
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0244P)²+0.5470P] 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_number_reflns         1884
_refine_ls_number_parameters     95
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0173
_refine_ls_wR_factor_ref         0.0437
_refine_ls_wR_factor_gt          0.0431
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 0.13696(2) 0.41421(2) 0.51396(2) 0.01296(6) Uani 1 1 d . . . . .
O1 O -0.0540(2) 0.36553(9) 0.6631(2) 0.0198(3) Uani 1 1 d . . . . .
N1 N 0.3624(3) 0.34727(10) 0.7844(2) 0.0157(4) Uani 1 1 d . . . . .
N2 N 0.1346(3) 0.52916(10) 0.6370(2) 0.0133(4) Uani 1 1 d . . . . .
C1 C 0.0144(4) 0.30240(13) 0.7636(3) 0.0230(5) Uani 1 1 d . . . . .
H1A H 0.042025 0.257946 0.692264 0.028 Uiso 1 1 calc R U . . .
H1B H -0.091432 0.286363 0.831553 0.028 Uiso 1 1 calc R U . . .
C2 C 0.2007(4) 0.32139(13) 0.8770(3) 0.0204(5) Uani 1 1 d . . . . .
H2A H 0.170402 0.362721 0.955120 0.025 Uiso 1 1 calc R U . . .
H2B H 0.243469 0.274648 0.942113 0.025 Uiso 1 1 calc R U . . .
C3 C 0.5194(4) 0.38577(14) 0.8915(3) 0.0247(5) Uani 1 1 d . . . . .
H3A H 0.464107 0.430581 0.945187 0.037 Uiso 1 1 calc R U . . .
H3B H 0.623484 0.403386 0.825281 0.037 Uiso 1 1 calc R U . . .
H3C H 0.575825 0.349116 0.975813 0.037 Uiso 1 1 calc R U . . .
C4 C 0.4501(4) 0.28160(13) 0.7026(3) 0.0237(5) Uani 1 1 d . . . . .
H4A H 0.560591 0.300197 0.644678 0.036 Uiso 1 1 calc R U . . .
H4B H 0.349437 0.257832 0.623064 0.036 Uiso 1 1 calc R U . . .
H4C H 0.498759 0.242933 0.785482 0.036 Uiso 1 1 calc R U . . .
C5 C 0.0859(4) 0.52963(13) 0.8087(3) 0.0217(5) Uani 1 1 d . . . . .
H5A H 0.194168 0.505573 0.880138 0.033 Uiso 1 1 calc R U . . .
H5B H -0.036670 0.500267 0.816213 0.033 Uiso 1 1 calc R U . . .
H5C H 0.067580 0.583352 0.844129 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3244(4) 0.56948(13) 0.6267(3) 0.0216(5) Uani 1 1 d . . . . .
H6A H 0.314303 0.623058 0.665841 0.032 Uiso 1 1 calc R U . . .
H6B H 0.355297 0.569885 0.511747 0.032 Uiso 1 1 calc R U . . .
H6C H 0.429861 0.542348 0.695508 0.032 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 O1 2.0448(15) . ?
Sn1 N2 2.2177(16) . ?
Sn1 N2 2.3197(18) 3_566 ?
O1 C1 1.409(3) . ?
N1 C3 1.463(3) . ?
N1 C2 1.464(3) . ?
N1 C4 1.468(3) . ?
N2 C5 1.470(3) . ?
N2 C6 1.472(3) . ?
C1 C2 1.521(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 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
O1 Sn1 N2 93.56(6) . . ?
O1 Sn1 N2 88.24(6) . 3_566 ?
N2 Sn1 N2 79.76(7) . 3_566 ?
C1 O1 Sn1 118.03(14) . . ?
C3 N1 C2 111.63(18) . . ?
C3 N1 C4 108.33(19) . . ?
C2 N1 C4 111.12(18) . . ?
C5 N2 C6 109.67(18) . . ?
C5 N2 Sn1 116.58(13) . . ?
C6 N2 Sn1 110.29(13) . . ?
C5 N2 Sn1 104.87(14) . 3_566 ?
C6 N2 Sn1 115.00(13) . 3_566 ?
Sn1 N2 Sn1 100.24(7) . 3_566 ?
O1 C1 C2 112.92(19) . . ?
O1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
O1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N1 C2 C1 111.89(18) . . ?
N1 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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
Sn1 O1 C1 C2 56.5(2) . . . . ?
C3 N1 C2 C1 163.97(19) . . . . ?
C4 N1 C2 C1 -75.0(2) . . . . ?
O1 C1 C2 N1 -57.4(3) . . . . ?

_refine_diff_density_max         0.712
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.085



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

data_3d
_database_code_depnum_ccdc_archive 'CCDC 2055539'
loop_
_audit_author_name
_audit_author_address
'Andrew Johnson'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-01-12 deposited with the CCDC.	2021-09-08 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         'C12 H16 F12 N2 O2 Sn'
_chemical_formula_sum            'C12 H16 F12 N2 O2 Sn'
_chemical_formula_weight         566.96

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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   18.5031(2)
_cell_length_b                   8.29960(10)
_cell_length_c                   12.5214(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.4840(10)
_cell_angle_gamma                90
_cell_volume                     1917.00(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8910
_cell_measurement_theta_min      4.4170
_cell_measurement_theta_max      73.1810

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    11.814
_shelx_estimated_absorpt_T_min   0.116
_shelx_estimated_absorpt_T_max   0.385
_exptl_absorpt_correction_T_min  0.20108
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.534
_oxdiff_exptl_absorpt_empirical_full_max 3.396
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            13270
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.795
_diffrn_reflns_theta_max         73.407
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3815
_reflns_number_gt                3623
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
one disordered CH2NMe2-group in the ratio 70:30
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²+2.1823P] 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_number_reflns         3815
_refine_ls_number_parameters     296
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0909
_refine_ls_wR_factor_gt          0.0894
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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 0.23737(2) 0.46813(3) 0.55345(2) 0.03072(10) Uani 1 1 d . . . . .
F1 F 0.44360(17) 0.3549(5) 0.5429(2) 0.0794(10) Uani 1 1 d . . . . .
F2 F 0.50642(12) 0.3786(4) 0.6913(2) 0.0612(7) Uani 1 1 d . . . . .
F3 F 0.44199(15) 0.1695(3) 0.6614(3) 0.0773(9) Uani 1 1 d . . . . .
F4 F 0.32280(18) 0.4416(4) 0.8558(3) 0.0695(8) Uani 1 1 d . . . . .
F5 F 0.37641(17) 0.2181(3) 0.8354(2) 0.0692(8) Uani 1 1 d . . . . .
F6 F 0.43915(17) 0.4329(4) 0.8693(2) 0.0687(8) Uani 1 1 d . . . . .
F7 F 0.07121(13) 0.6080(4) 0.5394(2) 0.0581(7) Uani 1 1 d . . . . .
F8 F 0.0701(2) 0.8048(4) 0.6478(4) 0.1071(15) Uani 1 1 d . . . . .
F9 F 0.00277(14) 0.6045(6) 0.6695(3) 0.0932(12) Uani 1 1 d . . . . .
F10 F 0.14225(19) 0.7915(4) 0.8297(3) 0.0755(9) Uani 1 1 d . . . . .
F11 F 0.06882(16) 0.6046(4) 0.8710(2) 0.0676(8) Uani 1 1 d . . . . .
F12 F 0.1832(2) 0.5699(5) 0.8902(2) 0.0852(10) Uani 1 1 d . . . . .
O1 O 0.31570(12) 0.3474(3) 0.6466(2) 0.0423(6) Uani 1 1 d . . . . .
O2 O 0.19449(12) 0.6031(3) 0.6735(2) 0.0341(5) Uani 1 1 d . . . . .
N1 N 0.33560(16) 0.6623(4) 0.5921(3) 0.0386(7) Uani 1 1 d . . . . .
N2 N 0.15280(15) 0.2858(4) 0.6438(3) 0.0346(6) Uani 1 1 d . . . . .
C1 C 0.37787(17) 0.4114(4) 0.6941(3) 0.0347(7) Uani 1 1 d . . . . .
C2 C 0.38355(19) 0.5992(5) 0.6813(3) 0.0403(8) Uani 1 1 d . . . . .
H2A H 0.371188 0.651412 0.748571 0.048 Uiso 1 1 calc R U . . .
H2B H 0.434259 0.627911 0.669578 0.048 Uiso 1 1 calc R U . . .
C3 C 0.3716(3) 0.6745(6) 0.4898(4) 0.0593(12) Uani 1 1 d . . . . .
H3A H 0.415085 0.741629 0.500953 0.089 Uiso 1 1 calc R U . . .
H3B H 0.338036 0.723239 0.434588 0.089 Uiso 1 1 calc R U . . .
H3C H 0.385246 0.566593 0.466817 0.089 Uiso 1 1 calc R U . . .
C4 C 0.3106(2) 0.8256(5) 0.6195(4) 0.0521(10) Uani 1 1 d . . . . .
H4A H 0.285228 0.820414 0.685213 0.078 Uiso 1 1 calc R U . . .
H4B H 0.277653 0.866856 0.560796 0.078 Uiso 1 1 calc R U . . .
H4C H 0.352548 0.897547 0.630661 0.078 Uiso 1 1 calc R U . . .
C5 C 0.4427(2) 0.3269(5) 0.6476(3) 0.0459(9) Uani 1 1 d . . . . .
C6 C 0.3800(2) 0.3752(5) 0.8145(4) 0.0475(9) Uani 1 1 d . . . . .
C21 C 0.13000(19) 0.5640(4) 0.7118(3) 0.0337(7) Uani 1 1 d . . . . .
C22 C 0.1241(6) 0.3826(8) 0.7285(8) 0.0398(19) Uani 0.71(2) 1 d . . P A 1
H22A H 0.150491 0.354048 0.797730 0.048 Uiso 0.71(2) 1 calc R U P A 1
H22B H 0.072457 0.354506 0.733275 0.048 Uiso 0.71(2) 1 calc R U P A 1
C23 C 0.0963(5) 0.2354(15) 0.5595(7) 0.058(2) Uani 0.71(2) 1 d . . P A 1
H23A H 0.059256 0.171561 0.591988 0.087 Uiso 0.71(2) 1 calc R U P A 1
H23B H 0.118606 0.170324 0.505628 0.087 Uiso 0.71(2) 1 calc R U P A 1
H23C H 0.073829 0.331181 0.525262 0.087 Uiso 0.71(2) 1 calc R U P A 1
C24 C 0.1899(4) 0.1447(10) 0.6859(11) 0.054(2) Uani 0.71(2) 1 d . . P A 1
H24A H 0.157446 0.082329 0.728213 0.082 Uiso 0.71(2) 1 calc R U P A 1
H24B H 0.232905 0.177124 0.731529 0.082 Uiso 0.71(2) 1 calc R U P A 1
H24C H 0.204757 0.078508 0.626578 0.082 Uiso 0.71(2) 1 calc R U P A 1
C22A C 0.0966(10) 0.3837(18) 0.6917(18) 0.031(4) Uani 0.29(2) 1 d . . P A 2
H22C H 0.084288 0.335531 0.760241 0.037 Uiso 0.29(2) 1 calc R U P A 2
H22D H 0.052093 0.388407 0.642513 0.037 Uiso 0.29(2) 1 calc R U P A 2
C23A C 0.1191(13) 0.162(3) 0.573(2) 0.059(6) Uani 0.29(2) 1 d . . P A 2
H23D H 0.082935 0.102726 0.610056 0.089 Uiso 0.29(2) 1 calc R U P A 2
H23E H 0.156416 0.087156 0.551390 0.089 Uiso 0.29(2) 1 calc R U P A 2
H23F H 0.095519 0.213388 0.508501 0.089 Uiso 0.29(2) 1 calc R U P A 2
C24A C 0.1913(10) 0.190(3) 0.739(2) 0.048(6) Uani 0.29(2) 1 d . . P A 2
H24D H 0.154893 0.138285 0.779933 0.072 Uiso 0.29(2) 1 calc R U P A 2
H24E H 0.220875 0.263418 0.784935 0.072 Uiso 0.29(2) 1 calc R U P A 2
H24F H 0.222538 0.106965 0.710463 0.072 Uiso 0.29(2) 1 calc R U P A 2
C25 C 0.0682(2) 0.6466(5) 0.6431(4) 0.0484(10) Uani 1 1 d . . . . .
C26 C 0.1306(2) 0.6334(6) 0.8264(4) 0.0508(10) Uani 1 1 d . . . . .


_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 O1 2.050(2) . ?
Sn1 O2 2.081(2) . ?
Sn1 N1 2.449(3) . ?
Sn1 N2 2.509(3) . ?
F1 C5 1.332(5) . ?
F2 C5 1.332(5) . ?
F3 C5 1.318(5) . ?
F4 C6 1.332(5) . ?
F5 C6 1.333(5) . ?
F6 C6 1.335(5) . ?
F7 C25 1.343(5) . ?
F8 C25 1.314(5) . ?
F9 C25 1.326(5) . ?
F10 C26 1.329(6) . ?
F11 C26 1.333(5) . ?
F12 C26 1.320(6) . ?
O1 C1 1.361(4) . ?
O2 C21 1.360(4) . ?
N1 C2 1.467(5) . ?
N1 C4 1.480(5) . ?
N1 C3 1.492(5) . ?
N2 C24 1.437(8) . ?
N2 C22 1.463(8) . ?
N2 C23A 1.468(17) . ?
N2 C22A 1.482(16) . ?
N2 C23 1.486(7) . ?
N2 C24A 1.556(18) . ?
C1 C6 1.535(6) . ?
C1 C5 1.543(5) . ?
C1 C2 1.571(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C21 C22 1.525(8) . ?
C21 C25 1.538(6) . ?
C21 C26 1.545(6) . ?
C21 C22A 1.631(15) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 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
O1 Sn1 O2 98.32(11) . . ?
O1 Sn1 N1 74.24(10) . . ?
O2 Sn1 N1 79.75(10) . . ?
O1 Sn1 N2 83.50(10) . . ?
O2 Sn1 N2 73.29(10) . . ?
N1 Sn1 N2 141.93(10) . . ?
C1 O1 Sn1 126.4(2) . . ?
C21 O2 Sn1 121.4(2) . . ?
C2 N1 C4 109.3(3) . . ?
C2 N1 C3 113.2(3) . . ?
C4 N1 C3 107.8(3) . . ?
C2 N1 Sn1 108.1(2) . . ?
C4 N1 Sn1 114.1(2) . . ?
C3 N1 Sn1 104.4(3) . . ?
C24 N2 C22 111.8(6) . . ?
C23A N2 C22A 110.6(10) . . ?
C24 N2 C23 108.7(5) . . ?
C22 N2 C23 113.2(5) . . ?
C23A N2 C24A 104.6(12) . . ?
C22A N2 C24A 105.5(11) . . ?
C24 N2 Sn1 111.1(4) . . ?
C22 N2 Sn1 105.7(3) . . ?
C23A N2 Sn1 113.5(9) . . ?
C22A N2 Sn1 109.5(6) . . ?
C23 N2 Sn1 106.2(4) . . ?
C24A N2 Sn1 112.8(7) . . ?
O1 C1 C6 107.9(3) . . ?
O1 C1 C5 108.3(3) . . ?
C6 C1 C5 108.8(3) . . ?
O1 C1 C2 113.8(3) . . ?
C6 C1 C2 107.3(3) . . ?
C5 C1 C2 110.6(3) . . ?
N1 C2 C1 113.0(3) . . ?
N1 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
F3 C5 F2 106.4(3) . . ?
F3 C5 F1 107.7(4) . . ?
F2 C5 F1 105.7(4) . . ?
F3 C5 C1 112.6(4) . . ?
F2 C5 C1 112.8(3) . . ?
F1 C5 C1 111.2(3) . . ?
F4 C6 F5 106.0(4) . . ?
F4 C6 F6 107.2(4) . . ?
F5 C6 F6 107.5(4) . . ?
F4 C6 C1 109.9(3) . . ?
F5 C6 C1 112.7(4) . . ?
F6 C6 C1 113.1(3) . . ?
O2 C21 C22 111.0(4) . . ?
O2 C21 C25 109.3(3) . . ?
C22 C21 C25 117.3(6) . . ?
O2 C21 C26 107.2(3) . . ?
C22 C21 C26 103.7(4) . . ?
C25 C21 C26 107.7(3) . . ?
O2 C21 C22A 119.8(6) . . ?
C25 C21 C22A 93.8(9) . . ?
C26 C21 C22A 117.4(8) . . ?
N2 C22 C21 114.1(5) . . ?
N2 C22 H22A 108.7 . . ?
C21 C22 H22A 108.7 . . ?
N2 C22 H22B 108.7 . . ?
C21 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C22A C21 107.2(9) . . ?
N2 C22A H22C 110.3 . . ?
C21 C22A H22C 110.3 . . ?
N2 C22A H22D 110.3 . . ?
C21 C22A H22D 110.3 . . ?
H22C C22A H22D 108.5 . . ?
N2 C23A H23D 109.5 . . ?
N2 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
N2 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
N2 C24A H24D 109.5 . . ?
N2 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
N2 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
F8 C25 F9 105.9(4) . . ?
F8 C25 F7 106.2(4) . . ?
F9 C25 F7 106.6(4) . . ?
F8 C25 C21 113.8(4) . . ?
F9 C25 C21 113.4(4) . . ?
F7 C25 C21 110.4(3) . . ?
F12 C26 F10 105.4(4) . . ?
F12 C26 F11 106.8(4) . . ?
F10 C26 F11 107.8(4) . . ?
F12 C26 C21 111.4(4) . . ?
F10 C26 C21 112.8(4) . . ?
F11 C26 C21 112.2(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 O1 C1 C6 124.6(3) . . . . ?
Sn1 O1 C1 C5 -117.9(3) . . . . ?
Sn1 O1 C1 C2 5.5(5) . . . . ?
C4 N1 C2 C1 147.2(3) . . . . ?
C3 N1 C2 C1 -92.6(4) . . . . ?
Sn1 N1 C2 C1 22.5(3) . . . . ?
O1 C1 C2 N1 -20.1(4) . . . . ?
C6 C1 C2 N1 -139.5(3) . . . . ?
C5 C1 C2 N1 102.0(3) . . . . ?
O1 C1 C5 F3 -57.8(4) . . . . ?
C6 C1 C5 F3 59.2(4) . . . . ?
C2 C1 C5 F3 176.8(3) . . . . ?
O1 C1 C5 F2 -178.3(3) . . . . ?
C6 C1 C5 F2 -61.3(4) . . . . ?
C2 C1 C5 F2 56.3(4) . . . . ?
O1 C1 C5 F1 63.1(4) . . . . ?
C6 C1 C5 F1 -179.8(4) . . . . ?
C2 C1 C5 F1 -62.2(4) . . . . ?
O1 C1 C6 F4 -60.3(4) . . . . ?
C5 C1 C6 F4 -177.5(3) . . . . ?
C2 C1 C6 F4 62.8(4) . . . . ?
O1 C1 C6 F5 57.7(4) . . . . ?
C5 C1 C6 F5 -59.5(4) . . . . ?
C2 C1 C6 F5 -179.2(3) . . . . ?
O1 C1 C6 F6 179.9(3) . . . . ?
C5 C1 C6 F6 62.7(5) . . . . ?
C2 C1 C6 F6 -57.0(4) . . . . ?
Sn1 O2 C21 C22 42.9(6) . . . . ?
Sn1 O2 C21 C25 -88.0(3) . . . . ?
Sn1 O2 C21 C26 155.5(2) . . . . ?
Sn1 O2 C21 C22A 18.3(11) . . . . ?
C24 N2 C22 C21 141.8(9) . . . . ?
C23 N2 C22 C21 -95.0(11) . . . . ?
Sn1 N2 C22 C21 20.8(9) . . . . ?
O2 C21 C22 N2 -40.3(10) . . . . ?
C25 C21 C22 N2 86.3(8) . . . . ?
C26 C21 C22 N2 -155.1(7) . . . . ?
C23A N2 C22A C21 -149.5(19) . . . . ?
C24A N2 C22A C21 98.0(16) . . . . ?
Sn1 N2 C22A C21 -23.7(16) . . . . ?
O2 C21 C22A N2 7.7(18) . . . . ?
C25 C21 C22A N2 122.6(13) . . . . ?
C26 C21 C22A N2 -125.2(10) . . . . ?
O2 C21 C25 F8 -64.1(5) . . . . ?
C22 C21 C25 F8 168.5(5) . . . . ?
C26 C21 C25 F8 52.1(5) . . . . ?
C22A C21 C25 F8 172.5(7) . . . . ?
O2 C21 C25 F9 174.8(3) . . . . ?
C22 C21 C25 F9 47.3(5) . . . . ?
C26 C21 C25 F9 -69.0(4) . . . . ?
C22A C21 C25 F9 51.4(7) . . . . ?
O2 C21 C25 F7 55.3(4) . . . . ?
C22 C21 C25 F7 -72.2(5) . . . . ?
C26 C21 C25 F7 171.4(3) . . . . ?
C22A C21 C25 F7 -68.2(7) . . . . ?
O2 C21 C26 F12 -61.5(5) . . . . ?
C22 C21 C26 F12 56.0(6) . . . . ?
C25 C21 C26 F12 -179.1(4) . . . . ?
C22A C21 C26 F12 76.8(10) . . . . ?
O2 C21 C26 F10 56.7(5) . . . . ?
C22 C21 C26 F10 174.2(5) . . . . ?
C25 C21 C26 F10 -60.8(4) . . . . ?
C22A C21 C26 F10 -165.0(9) . . . . ?
O2 C21 C26 F11 178.7(3) . . . . ?
C22 C21 C26 F11 -63.8(6) . . . . ?
C25 C21 C26 F11 61.2(5) . . . . ?
C22A C21 C26 F11 -43.0(10) . . . . ?

_refine_diff_density_max         0.998
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.090



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

data_2a
_database_code_depnum_ccdc_archive 'CCDC 2055542'
loop_
_audit_author_name
_audit_author_address
'Andrew Johnson'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-01-12 deposited with the CCDC.	2021-09-08 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         'C20 H56 N4 O2 Si4 Sn2'
_chemical_formula_sum            'C20 H56 N4 O2 Si4 Sn2'
_chemical_formula_weight         734.42

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.7579(4)
_cell_length_b                   8.9319(4)
_cell_length_c                   23.8923(19)
_cell_angle_alpha                80.516(5)
_cell_angle_beta                 86.651(5)
_cell_angle_gamma                68.460(4)
_cell_volume                     1714.68(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4714
_cell_measurement_theta_min      4.0610
_cell_measurement_theta_max      26.8500

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.371
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.097
_exptl_absorpt_coefficient_mu    1.618
_shelx_estimated_absorpt_T_min   0.585
_shelx_estimated_absorpt_T_max   0.859
_exptl_absorpt_correction_T_min  0.86963
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.893
_oxdiff_exptl_absorpt_empirical_full_max 1.152
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            7177
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.458
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             7177
_reflns_number_gt                6146
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 Refined as a 2-component twin in the ratio 42:58.
 180.0 degree rotation about   0.  0.  1. reciprocal lattice direction
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0376P)²] 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_number_reflns         7177
_refine_ls_number_parameters     306
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.0894
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.084
_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 0.13000(6) 0.43337(6) 0.28764(2) 0.01513(13) Uani 1 1 d . . . . .
Sn2 Sn 0.42942(6) 0.58387(6) 0.20971(2) 0.01680(14) Uani 1 1 d . . . . .
Si1 Si 0.3690(2) 0.3838(2) 0.40702(9) 0.0182(5) Uani 1 1 d . . . . .
Si2 Si 0.1750(2) 0.1736(2) 0.40140(9) 0.0190(5) Uani 1 1 d . . . . .
Si3 Si 0.1668(3) 0.5936(2) 0.10348(9) 0.0189(5) Uani 1 1 d . . . . .
Si4 Si 0.3493(3) 0.8203(2) 0.08938(10) 0.0212(5) Uani 1 1 d . . . . .
N1 N -0.0937(7) 0.6820(7) 0.3271(3) 0.0177(14) Uani 1 1 d . . . . .
N2 N 0.6617(7) 0.3285(7) 0.1795(3) 0.0206(15) Uani 1 1 d . . . . .
N3 N 0.2319(6) 0.3364(6) 0.3714(2) 0.0124(13) Uani 1 1 d . . . . .
N4 N 0.3115(7) 0.6558(7) 0.1278(2) 0.0163(13) Uani 1 1 d . . . . .
O1 O 0.1892(5) 0.6447(5) 0.2611(2) 0.0195(12) Uani 1 1 d . . . . .
O2 O 0.3777(5) 0.3702(5) 0.2443(2) 0.0188(12) Uani 1 1 d . . . . .
C1 C 0.0827(9) 0.8031(9) 0.2663(3) 0.0251(19) Uani 1 1 d . . . . .
H1A H 0.005957 0.847052 0.233708 0.030 Uiso 1 1 calc R U . . .
H1B H 0.146899 0.874337 0.265928 0.030 Uiso 1 1 calc R U . . .
C2 C -0.0132(9) 0.8033(9) 0.3208(3) 0.0230(18) Uani 1 1 d . . . . .
H2A H 0.061738 0.778777 0.353355 0.028 Uiso 1 1 calc R U . . .
H2B H -0.097744 0.913095 0.321447 0.028 Uiso 1 1 calc R U . . .
C3 C -0.2335(8) 0.7360(9) 0.2889(4) 0.0273(18) Uani 1 1 d . . . . .
H3A H -0.198685 0.763078 0.250088 0.041 Uiso 1 1 calc R U . . .
H3B H -0.319147 0.832498 0.300425 0.041 Uiso 1 1 calc R U . . .
H3C H -0.276905 0.648612 0.290570 0.041 Uiso 1 1 calc R U . . .
C4 C -0.1434(9) 0.6482(9) 0.3855(3) 0.0261(19) Uani 1 1 d . . . . .
H4A H -0.217812 0.749619 0.397650 0.039 Uiso 1 1 calc R U . . .
H4B H -0.046114 0.601531 0.410072 0.039 Uiso 1 1 calc R U . . .
H4C H -0.199712 0.570603 0.388215 0.039 Uiso 1 1 calc R U . . .
C5 C 0.5007(9) 0.2151(9) 0.2493(3) 0.0274(19) Uani 1 1 d . . . . .
H5A H 0.450171 0.131178 0.256976 0.033 Uiso 1 1 calc R U . . .
H5B H 0.573728 0.199767 0.281517 0.033 Uiso 1 1 calc R U . . .
C6 C 0.5997(9) 0.1948(9) 0.1956(3) 0.028(2) Uani 1 1 d . . . . .
H6A H 0.693336 0.089457 0.201219 0.034 Uiso 1 1 calc R U . . .
H6B H 0.530437 0.193131 0.164590 0.034 Uiso 1 1 calc R U . . .
C7 C 0.7037(10) 0.3456(10) 0.1198(3) 0.037(2) Uani 1 1 d . . . . .
H7A H 0.605627 0.370615 0.096965 0.055 Uiso 1 1 calc R U . . .
H7B H 0.787809 0.243567 0.111635 0.055 Uiso 1 1 calc R U . . .
H7C H 0.746101 0.434108 0.110590 0.055 Uiso 1 1 calc R U . . .
C8 C 0.8063(9) 0.3055(10) 0.2133(4) 0.040(2) Uani 1 1 d . . . . .
H8A H 0.896509 0.206380 0.205928 0.059 Uiso 1 1 calc R U . . .
H8B H 0.778481 0.295167 0.253742 0.059 Uiso 1 1 calc R U . . .
H8C H 0.840007 0.399521 0.202754 0.059 Uiso 1 1 calc R U . . .
C9 C 0.4692(9) 0.5099(8) 0.3620(3) 0.0206(17) Uani 1 1 d . U . . .
H9A H 0.537131 0.448272 0.333392 0.031 Uiso 1 1 calc R U . . .
H9B H 0.538461 0.539200 0.385644 0.031 Uiso 1 1 calc R U . . .
H9C H 0.385169 0.609270 0.343080 0.031 Uiso 1 1 calc R U . . .
C10 C 0.5429(8) 0.1976(9) 0.4397(3) 0.0279(19) Uani 1 1 d . . . . .
H10A H 0.594406 0.129089 0.410683 0.042 Uiso 1 1 calc R U . . .
H10B H 0.500278 0.135869 0.470215 0.042 Uiso 1 1 calc R U . . .
H10C H 0.624353 0.230928 0.455320 0.042 Uiso 1 1 calc R U . . .
C11 C 0.2717(9) 0.5011(9) 0.4665(3) 0.0284(19) Uani 1 1 d . . . . .
H11A H 0.357032 0.493257 0.492762 0.043 Uiso 1 1 calc R U . . .
H11B H 0.194168 0.455581 0.486721 0.043 Uiso 1 1 calc R U . . .
H11C H 0.213136 0.615698 0.450860 0.043 Uiso 1 1 calc R U . . .
C12 C 0.3278(10) -0.0282(9) 0.3888(4) 0.034(2) Uani 1 1 d . . . . .
H12A H 0.348199 -0.027147 0.348028 0.051 Uiso 1 1 calc R U . . .
H12B H 0.284690 -0.113938 0.403541 0.051 Uiso 1 1 calc R U . . .
H12C H 0.430770 -0.049491 0.408352 0.051 Uiso 1 1 calc R U . . .
C13 C 0.1373(10) 0.1673(9) 0.4791(3) 0.0279(19) Uani 1 1 d . . . . .
H13A H 0.237101 0.158292 0.498146 0.042 Uiso 1 1 calc R U . . .
H13B H 0.107091 0.072988 0.494058 0.042 Uiso 1 1 calc R U . . .
H13C H 0.047690 0.267389 0.486050 0.042 Uiso 1 1 calc R U . . .
C14 C -0.0207(9) 0.1827(9) 0.3716(4) 0.031(2) Uani 1 1 d . . . . .
H14A H -0.004611 0.167303 0.331707 0.047 Uiso 1 1 calc R U . . .
H14B H -0.106272 0.289125 0.374320 0.047 Uiso 1 1 calc R U . . .
H14C H -0.054302 0.096570 0.393085 0.047 Uiso 1 1 calc R U . . .
C15 C 0.2036(9) 0.3722(8) 0.1229(3) 0.0266(18) Uani 1 1 d . . . . .
H15A H 0.107941 0.351245 0.112053 0.040 Uiso 1 1 calc R U . . .
H15B H 0.221436 0.339902 0.163896 0.040 Uiso 1 1 calc R U . . .
H15C H 0.300826 0.309160 0.102827 0.040 Uiso 1 1 calc R U . . .
C16 C -0.0458(8) 0.7041(10) 0.1291(4) 0.035(2) Uani 1 1 d . . . . .
H16A H -0.074380 0.821801 0.117917 0.053 Uiso 1 1 calc R U . . .
H16B H -0.049606 0.678480 0.170480 0.053 Uiso 1 1 calc R U . . .
H16C H -0.124402 0.669785 0.112092 0.053 Uiso 1 1 calc R U . . .
C17 C 0.1557(10) 0.6276(9) 0.0236(3) 0.0273(18) Uani 1 1 d . . . . .
H17A H 0.150058 0.738536 0.008830 0.041 Uiso 1 1 calc R U . . .
H17B H 0.057543 0.612680 0.011790 0.041 Uiso 1 1 calc R U . . .
H17C H 0.253663 0.549098 0.008636 0.041 Uiso 1 1 calc R U . . .
C18 C 0.1557(10) 0.9977(9) 0.0683(4) 0.039(2) Uani 1 1 d . . . . .
H18A H 0.182006 1.082419 0.042632 0.058 Uiso 1 1 calc R U . . .
H18B H 0.101495 1.041647 0.102282 0.058 Uiso 1 1 calc R U . . .
H18C H 0.082331 0.962030 0.049065 0.058 Uiso 1 1 calc R U . . .
C19 C 0.4736(11) 0.7672(10) 0.0244(4) 0.041(2) Uani 1 1 d . . . . .
H19A H 0.431423 0.701434 0.005136 0.061 Uiso 1 1 calc R U . . .
H19B H 0.588532 0.704974 0.035096 0.061 Uiso 1 1 calc R U . . .
H19C H 0.466035 0.867350 -0.001290 0.061 Uiso 1 1 calc R U . . .
C20 C 0.4680(9) 0.9041(8) 0.1302(4) 0.0289(19) Uani 1 1 d . . . . .
H20A H 0.573688 0.818567 0.142131 0.043 Uiso 1 1 calc R U . . .
H20B H 0.405352 0.941904 0.163793 0.043 Uiso 1 1 calc R U . . .
H20C H 0.487102 0.995456 0.106087 0.043 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 O1 2.126(4) . ?
Sn1 N3 2.150(6) . ?
Sn1 O2 2.264(5) . ?
Sn1 N1 2.635(6) . ?
Sn2 O2 2.145(4) . ?
Sn2 N4 2.155(6) . ?
Sn2 O1 2.303(5) . ?
Sn2 N2 2.613(6) . ?
Si1 N3 1.720(5) . ?
Si1 C9 1.847(7) . ?
Si1 C11 1.880(8) . ?
Si1 C10 1.883(7) . ?
Si2 N3 1.738(5) . ?
Si2 C13 1.862(8) . ?
Si2 C14 1.864(7) . ?
Si2 C12 1.868(8) . ?
Si3 N4 1.721(6) . ?
Si3 C15 1.865(7) . ?
Si3 C16 1.879(7) . ?
Si3 C17 1.885(7) . ?
Si4 N4 1.729(6) . ?
Si4 C19 1.868(9) . ?
Si4 C18 1.871(8) . ?
Si4 C20 1.877(7) . ?
N1 C4 1.454(9) . ?
N1 C3 1.455(9) . ?
N1 C2 1.479(8) . ?
N2 C7 1.449(9) . ?
N2 C6 1.473(8) . ?
N2 C8 1.473(9) . ?
O1 C1 1.402(8) . ?
O2 C5 1.400(8) . ?
C1 C2 1.508(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.503(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
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 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
O1 Sn1 N3 105.86(18) . . ?
O1 Sn1 O2 68.83(16) . . ?
N3 Sn1 O2 94.24(19) . . ?
O1 Sn1 N1 71.20(17) . . ?
N3 Sn1 N1 90.2(2) . . ?
O2 Sn1 N1 139.45(16) . . ?
O2 Sn2 N4 103.19(19) . . ?
O2 Sn2 O1 67.78(16) . . ?
N4 Sn2 O1 95.32(19) . . ?
O2 Sn2 N2 71.02(17) . . ?
N4 Sn2 N2 93.5(2) . . ?
O1 Sn2 N2 138.80(16) . . ?
N3 Si1 C9 114.2(3) . . ?
N3 Si1 C11 113.0(3) . . ?
C9 Si1 C11 105.1(3) . . ?
N3 Si1 C10 112.6(3) . . ?
C9 Si1 C10 105.0(3) . . ?
C11 Si1 C10 106.3(4) . . ?
N3 Si2 C13 112.6(3) . . ?
N3 Si2 C14 112.8(3) . . ?
C13 Si2 C14 104.6(4) . . ?
N3 Si2 C12 113.2(3) . . ?
C13 Si2 C12 108.5(4) . . ?
C14 Si2 C12 104.5(4) . . ?
N4 Si3 C15 115.4(3) . . ?
N4 Si3 C16 112.6(3) . . ?
C15 Si3 C16 106.0(4) . . ?
N4 Si3 C17 112.4(3) . . ?
C15 Si3 C17 103.2(3) . . ?
C16 Si3 C17 106.5(4) . . ?
N4 Si4 C19 112.3(3) . . ?
N4 Si4 C18 112.3(3) . . ?
C19 Si4 C18 108.9(4) . . ?
N4 Si4 C20 113.3(3) . . ?
C19 Si4 C20 105.2(4) . . ?
C18 Si4 C20 104.2(3) . . ?
C4 N1 C3 110.7(6) . . ?
C4 N1 C2 111.2(5) . . ?
C3 N1 C2 110.9(6) . . ?
C4 N1 Sn1 115.4(4) . . ?
C3 N1 Sn1 105.7(4) . . ?
C2 N1 Sn1 102.6(4) . . ?
C7 N2 C6 111.4(6) . . ?
C7 N2 C8 109.0(6) . . ?
C6 N2 C8 112.1(6) . . ?
C7 N2 Sn2 114.5(5) . . ?
C6 N2 Sn2 104.6(4) . . ?
C8 N2 Sn2 105.2(4) . . ?
Si1 N3 Si2 119.0(3) . . ?
Si1 N3 Sn1 129.8(3) . . ?
Si2 N3 Sn1 110.8(3) . . ?
Si3 N4 Si4 119.2(4) . . ?
Si3 N4 Sn2 128.3(3) . . ?
Si4 N4 Sn2 111.5(3) . . ?
C1 O1 Sn1 123.9(4) . . ?
C1 O1 Sn2 124.3(4) . . ?
Sn1 O1 Sn2 111.05(19) . . ?
C5 O2 Sn2 121.1(4) . . ?
C5 O2 Sn1 125.6(4) . . ?
Sn2 O2 Sn1 111.84(19) . . ?
O1 C1 C2 110.5(6) . . ?
O1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
O1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N1 C2 C1 111.8(6) . . ?
N1 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 C6 110.5(6) . . ?
O2 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
O2 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N2 C6 C5 110.9(6) . . ?
N2 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.0 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si3 C15 H15A 109.5 . . ?
Si3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si4 C18 H18A 109.5 . . ?
Si4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
C9 Si1 N3 Si2 161.1(4) . . . . ?
C11 Si1 N3 Si2 -78.9(4) . . . . ?
C10 Si1 N3 Si2 41.5(5) . . . . ?
C9 Si1 N3 Sn1 -11.8(5) . . . . ?
C11 Si1 N3 Sn1 108.2(4) . . . . ?
C10 Si1 N3 Sn1 -131.4(4) . . . . ?
C13 Si2 N3 Si1 42.2(5) . . . . ?
C14 Si2 N3 Si1 160.3(4) . . . . ?
C12 Si2 N3 Si1 -81.4(5) . . . . ?
C13 Si2 N3 Sn1 -143.7(3) . . . . ?
C14 Si2 N3 Sn1 -25.6(4) . . . . ?
C12 Si2 N3 Sn1 92.8(4) . . . . ?
C15 Si3 N4 Si4 150.5(4) . . . . ?
C16 Si3 N4 Si4 -87.6(5) . . . . ?
C17 Si3 N4 Si4 32.6(5) . . . . ?
C15 Si3 N4 Sn2 -41.6(5) . . . . ?
C16 Si3 N4 Sn2 80.3(5) . . . . ?
C17 Si3 N4 Sn2 -159.5(4) . . . . ?
C19 Si4 N4 Si3 -75.5(5) . . . . ?
C18 Si4 N4 Si3 47.6(5) . . . . ?
C20 Si4 N4 Si3 165.4(4) . . . . ?
C19 Si4 N4 Sn2 114.7(4) . . . . ?
C18 Si4 N4 Sn2 -122.2(4) . . . . ?
C20 Si4 N4 Sn2 -4.5(4) . . . . ?
Sn1 O1 C1 C2 37.1(8) . . . . ?
Sn2 O1 C1 C2 -153.7(4) . . . . ?
C4 N1 C2 C1 163.0(6) . . . . ?
C3 N1 C2 C1 -73.4(8) . . . . ?
Sn1 N1 C2 C1 39.1(7) . . . . ?
O1 C1 C2 N1 -51.5(8) . . . . ?
Sn2 O2 C5 C6 -45.5(8) . . . . ?
Sn1 O2 C5 C6 149.2(4) . . . . ?
C7 N2 C6 C5 -159.1(6) . . . . ?
C8 N2 C6 C5 78.5(8) . . . . ?
Sn2 N2 C6 C5 -35.0(7) . . . . ?
O2 C5 C6 N2 53.0(8) . . . . ?

_refine_diff_density_max         1.222
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.149



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

data_3b
_database_code_depnum_ccdc_archive 'CCDC 2055541'
loop_
_audit_author_name
_audit_author_address
'Andrew Johnson'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-01-12 deposited with the CCDC.	2021-09-08 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         'C10 H24 N2 O2 Sn'
_chemical_formula_sum            'C10 H24 N2 O2 Sn'
_chemical_formula_weight         323.00

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-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                   11.7352(4)
_cell_length_b                   10.3182(3)
_cell_length_c                   12.0111(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.166(3)
_cell_angle_gamma                90
_cell_volume                     1448.47(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4146
_cell_measurement_theta_min      4.2860
_cell_measurement_theta_max      27.4380

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    1.752
_shelx_estimated_absorpt_T_min   0.678
_shelx_estimated_absorpt_T_max   0.884
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 2 17 0.1178
2 -2 -17 0.1178
15 5 1 0.0362
-15 -5 -1 0.0362
-6 -14 1 0.0267
6 14 -1 0.0505
-14 6 -2 0.0532
14 -6 3 0.0219
12 -6 -10 0.0807
-5 -3 16 0.1124
-3 -10 -12 0.0887
-12 10 -2 0.0542
-9 8 11 0.1131
1 -14 1 0.0210
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0030 1.9815 17.0176 -0.0217 -0.0021 1.0143
2.0030 -1.9815 -17.0176 0.0217 0.0021 -1.0143
15.0011 5.0143 1.0229 0.3471 -0.9128 0.0853
-15.0011 -5.0143 -1.0229 -0.3471 0.9128 -0.0853
-5.9985 -14.0034 0.9848 -0.9663 0.3442 -0.0816
5.9985 14.0034 -0.9848 0.9663 -0.3442 0.0816
-14.0029 5.9844 -2.0157 0.4099 0.8692 -0.0270
14.0027 -5.9853 3.0168 -0.4191 -0.8766 0.0852
12.0042 -5.9756 -10.0001 -0.3025 -0.6595 -0.6677
-5.0024 -3.0194 16.0096 -0.3554 0.1828 0.9077
-2.9970 -9.9893 -12.0234 -0.5727 0.2615 -0.8004
-12.0033 9.9854 -2.0107 0.6837 0.7515 0.0124
-9.0043 7.9774 11.0062 0.4326 0.4720 0.7420
1.0026 -13.9956 0.9934 -0.9585 -0.0804 -0.0940
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.750
_oxdiff_exptl_absorpt_empirical_full_max 1.290
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            6274
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.406
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1660
_reflns_number_gt                1583
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0182P)²] 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_number_reflns         1660
_refine_ls_number_parameters     72
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0195
_refine_ls_wR_factor_ref         0.0424
_refine_ls_wR_factor_gt          0.0418
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_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 0.500000 0.01814(2) 0.250000 0.02147(7) Uani 1 2 d S T P . .
O1 O 0.54324(10) -0.11461(12) 0.37419(10) 0.0259(3) Uani 1 1 d . . . . .
N1 N 0.31389(12) -0.05756(15) 0.30787(12) 0.0220(3) Uani 1 1 d . . . . .
C1 C 0.34694(15) -0.18503(17) 0.35528(16) 0.0246(4) Uani 1 1 d . . . . .
H1A H 0.356126 -0.247042 0.293838 0.029 Uiso 1 1 calc R U . . .
H1B H 0.285472 -0.217798 0.399105 0.029 Uiso 1 1 calc R U . . .
C2 C 0.45821(15) -0.17694(17) 0.43028(15) 0.0243(4) Uani 1 1 d . . . . .
H2 H 0.444606 -0.125660 0.498476 0.029 Uiso 1 1 calc R U . . .
C3 C 0.49946(17) -0.3114(2) 0.4660(2) 0.0366(5) Uani 1 1 d . . . . .
H3A H 0.510065 -0.363640 0.399585 0.055 Uiso 1 1 calc R U . . .
H3B H 0.442562 -0.352838 0.509196 0.055 Uiso 1 1 calc R U . . .
H3C H 0.572369 -0.304445 0.512262 0.055 Uiso 1 1 calc R U . . .
C4 C 0.22345(17) -0.0714(2) 0.21544(17) 0.0327(5) Uani 1 1 d . . . . .
H4A H 0.202115 0.014347 0.185334 0.049 Uiso 1 1 calc R U . . .
H4B H 0.156374 -0.112922 0.243099 0.049 Uiso 1 1 calc R U . . .
H4C H 0.251653 -0.124938 0.156349 0.049 Uiso 1 1 calc R U . . .
C5 C 0.27619(18) 0.03160(19) 0.39291(18) 0.0295(4) Uani 1 1 d . . . . .
H5A H 0.338041 0.043000 0.452567 0.044 Uiso 1 1 calc R U . . .
H5B H 0.208850 -0.004531 0.424407 0.044 Uiso 1 1 calc R U . . .
H5C H 0.256585 0.115676 0.358383 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
Sn1 O1 2.0548(12) 2_655 ?
Sn1 O1 2.0548(12) . ?
Sn1 N1 2.4772(15) 2_655 ?
Sn1 N1 2.4772(15) . ?
O1 C2 1.409(2) . ?
N1 C1 1.471(2) . ?
N1 C5 1.472(2) . ?
N1 C4 1.472(2) . ?
C1 C2 1.520(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.518(3) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 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
O1 Sn1 O1 96.39(7) 2_655 . ?
O1 Sn1 N1 75.67(5) 2_655 2_655 ?
O1 Sn1 N1 80.05(5) . 2_655 ?
O1 Sn1 N1 80.05(5) 2_655 . ?
O1 Sn1 N1 75.67(5) . . ?
N1 Sn1 N1 143.24(7) 2_655 . ?
C2 O1 Sn1 120.81(10) . . ?
C1 N1 C5 112.04(15) . . ?
C1 N1 C4 110.61(15) . . ?
C5 N1 C4 110.05(15) . . ?
C1 N1 Sn1 100.49(10) . . ?
C5 N1 Sn1 108.98(11) . . ?
C4 N1 Sn1 114.40(12) . . ?
N1 C1 C2 111.27(14) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
O1 C2 C3 109.32(15) . . ?
O1 C2 C1 110.44(14) . . ?
C3 C2 C1 110.62(16) . . ?
O1 C2 H2 108.8 . . ?
C3 C2 H2 108.8 . . ?
C1 C2 H2 108.8 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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
C5 N1 C1 C2 -70.68(18) . . . . ?
C4 N1 C1 C2 166.13(15) . . . . ?
Sn1 N1 C1 C2 44.91(15) . . . . ?
Sn1 O1 C2 C3 149.22(13) . . . . ?
Sn1 O1 C2 C1 27.28(19) . . . . ?
N1 C1 C2 O1 -51.25(19) . . . . ?
N1 C1 C2 C3 -172.41(15) . . . . ?

_refine_diff_density_max         0.366
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.066



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

data_3a
_database_code_depnum_ccdc_archive 'CCDC 2055537'
loop_
_audit_author_name
_audit_author_address
'Andrew Johnson'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-01-12 deposited with the CCDC.	2021-09-08 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         'C8 H20 N2 O2 Sn'
_chemical_formula_sum            'C8 H20 N2 O2 Sn'
_chemical_formula_weight         294.95

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A b a 2'
_space_group_name_Hall           'A 2 -2ac'

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

_cell_length_a                   11.8081(2)
_cell_length_b                   10.1306(2)
_cell_length_c                   10.0735(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1205.02(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15768
_cell_measurement_theta_min      3.9980
_cell_measurement_theta_max      27.2750

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.457
_exptl_crystal_size_mid          0.365
_exptl_crystal_size_min          0.312
_exptl_absorpt_coefficient_mu    2.097
_shelx_estimated_absorpt_T_min   0.447
_shelx_estimated_absorpt_T_max   0.561
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 10 10 0.1676
-4 -2 14 0.1350
-5 -8 10 0.1513
0 -8 -12 0.2100
5 6 -12 0.1725
8 -4 12 0.1313
7 11 7 0.1687
-3 13 -7 0.2222
0 14 -2 0.2091
-7 5 -11 0.2034
-8 -5 -11 0.2562
-7 -10 -8 0.2697
1 -14 4 0.2129
15 -4 6 0.1444
-14 5 -5 0.1976
-5 14 0 0.2209
9 11 5 0.1849
-13 -6 -6 0.2727
4 -14 0 0.2069
11 -11 3 0.1624
-15 2 6 0.1083
-5 12 6 0.1851
-11 0 10 0.1102
-12 -5 9 0.1355
-6 8 10 0.1505
4 9 11 0.1562
0 -8 12 0.1305
16 -2 -4 0.2015
14 7 -1 0.2113
10 3 11 0.1356
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 10.0000 10.0000 0.0236 0.5411 0.8340
-4.0000 -2.0000 14.0000 0.0351 1.0232 0.0320
-5.0000 -8.0000 10.0000 0.0216 0.8390 -0.4425
-0.0000 -8.0000 -12.0000 -0.0203 -0.7138 -0.7190
5.0000 6.0000 -12.0000 -0.0377 -0.9497 0.2785
8.0000 -4.0000 12.0000 -0.6653 0.7613 0.0371
7.0000 11.0000 7.0000 -0.2662 0.2500 0.9375
-3.0000 13.0000 -7.0000 0.4969 -0.5968 0.7082
0.0000 14.0000 -2.0000 0.2897 -0.3084 0.8955
-7.0000 5.0000 -11.0000 0.6163 -0.7185 0.0590
-8.0000 -5.0000 -11.0000 0.4822 -0.5824 -0.6173
-7.0000 -10.0000 -8.0000 0.2964 -0.3300 -0.8870
1.0000 -14.0000 4.0000 -0.3689 0.4312 -0.8499
15.0000 -4.0000 6.0000 -0.9981 0.2668 0.0411
-14.0000 5.0000 -5.0000 0.9491 -0.2240 0.0550
-5.0000 14.0000 -0.0000 0.5527 -0.1100 0.8566
9.0000 11.0000 5.0000 -0.3581 0.0893 0.9341
-13.0000 -6.0000 -6.0000 0.6929 -0.1684 -0.6751
4.0000 -14.0000 0.0000 -0.4957 0.1226 -0.8707
11.0000 -11.0000 3.0000 -0.8706 0.2005 -0.5261
-15.0000 2.0000 6.0000 0.8272 0.5706 0.0158
-5.0000 12.0000 6.0000 0.4482 0.3211 0.8188
-11.0000 0.0000 10.0000 0.5167 0.8158 0.0028
-12.0000 -5.0000 9.0000 0.4892 0.8224 -0.3582
-6.0000 8.0000 10.0000 0.3845 0.6540 0.6030
4.0000 9.0000 11.0000 -0.1776 0.5834 0.8258
-0.0000 -8.0000 12.0000 -0.2856 0.9115 -0.3405
16.0000 -2.0000 -4.0000 -0.9063 -0.4477 0.0299
14.0000 7.0000 -1.0000 -0.6534 -0.3305 0.6450
10.0000 3.0000 11.0000 -0.6344 0.5819 0.5131
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.805
_oxdiff_exptl_absorpt_empirical_full_max 1.202
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            32894
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.333
_diffrn_reflns_theta_max         28.120
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1410
_reflns_number_gt                1323
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.848
_reflns_Friedel_fraction_max     0.927
_reflns_Friedel_fraction_full    1.000

_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 Refined as a 2-component inversion twinin the ratio 47:53
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0164P)²+2.2106P] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(8)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         1410
_refine_ls_number_parameters     63
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0521
_refine_ls_wR_factor_gt          0.0509
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_restrained_S_all      1.210
_refine_ls_shift/su_max          0.000
_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 0.500000 0.500000 0.76249(18) 0.02585(13) Uani 1 2 d S T P . .
O1 O 0.6187(3) 0.5603(3) 0.8983(4) 0.0344(8) Uani 1 1 d . . . . .
N1 N 0.5884(3) 0.2916(4) 0.8343(4) 0.0231(8) Uani 1 1 d . . . . .
C1 C 0.6932(5) 0.4656(5) 0.9527(7) 0.0456(16) Uani 1 1 d . . . . .
H1A H 0.717109 0.494425 1.042326 0.055 Uiso 1 1 calc R U . . .
H1B H 0.761693 0.459139 0.896430 0.055 Uiso 1 1 calc R U . . .
C2 C 0.6378(5) 0.3313(5) 0.9623(5) 0.0367(12) Uani 1 1 d . . . . .
H2A H 0.694798 0.265207 0.990047 0.044 Uiso 1 1 calc R U . . .
H2B H 0.577570 0.333806 1.030641 0.044 Uiso 1 1 calc R U . . .
C3 C 0.6761(5) 0.2583(5) 0.7365(6) 0.0410(14) Uani 1 1 d . . . . .
H3A H 0.640176 0.230087 0.653522 0.062 Uiso 1 1 calc R U . . .
H3B H 0.723351 0.186527 0.771052 0.062 Uiso 1 1 calc R U . . .
H3C H 0.723423 0.335997 0.719641 0.062 Uiso 1 1 calc R U . . .
C4 C 0.5118(4) 0.1798(5) 0.8518(6) 0.0343(12) Uani 1 1 d . . . . .
H4A H 0.480119 0.154321 0.765652 0.051 Uiso 1 1 calc R U . . .
H4B H 0.450251 0.204854 0.912041 0.051 Uiso 1 1 calc R U . . .
H4C H 0.553621 0.105151 0.889627 0.051 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 O1 2.052(4) 2_665 ?
Sn1 O1 2.052(4) . ?
Sn1 N1 2.464(4) . ?
Sn1 N1 2.464(4) 2_665 ?
O1 C1 1.412(6) . ?
N1 C4 1.460(6) . ?
N1 C3 1.469(6) . ?
N1 C2 1.471(6) . ?
C1 C2 1.512(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 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
O1 Sn1 O1 96.4(2) 2_665 . ?
O1 Sn1 N1 80.71(14) 2_665 . ?
O1 Sn1 N1 76.70(13) . . ?
O1 Sn1 N1 76.70(13) 2_665 2_665 ?
O1 Sn1 N1 80.71(14) . 2_665 ?
N1 Sn1 N1 145.86(19) . 2_665 ?
C1 O1 Sn1 118.8(3) . . ?
C4 N1 C3 109.9(4) . . ?
C4 N1 C2 110.6(4) . . ?
C3 N1 C2 111.8(4) . . ?
C4 N1 Sn1 116.0(3) . . ?
C3 N1 Sn1 107.4(3) . . ?
C2 N1 Sn1 101.0(3) . . ?
O1 C1 C2 111.5(4) . . ?
O1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
O1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
N1 C2 C1 111.2(4) . . ?
N1 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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
Sn1 O1 C1 C2 -31.2(7) . . . . ?
C4 N1 C2 C1 -165.8(4) . . . . ?
C3 N1 C2 C1 71.4(6) . . . . ?
Sn1 N1 C2 C1 -42.5(5) . . . . ?
O1 C1 C2 N1 52.0(7) . . . . ?

_refine_diff_density_max         0.473
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.077



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
####################################################################### 
# 
# 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_2d
_database_code_depnum_ccdc_archive 'CCDC 2055544'
loop_
_audit_author_name
_audit_author_address
'Andrew Johnson'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2021-09-08 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         'C12 H26 F6 N2 O Si2 Sn'
_chemical_formula_sum            'C12 H26 F6 N2 O Si2 Sn'
_chemical_formula_weight         503.22

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
Si Si 0.2541 0.3302 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   7.06130(10)
_cell_length_b                   8.48480(10)
_cell_length_c                   18.7724(2)
_cell_angle_alpha                94.6970(10)
_cell_angle_beta                 98.7470(10)
_cell_angle_gamma                110.7630(10)
_cell_volume                     1028.16(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    24620
_cell_measurement_theta_min      4.8070
_cell_measurement_theta_max      73.0310

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.463
_exptl_crystal_size_mid          0.342
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    11.530
_shelx_estimated_absorpt_T_min   0.076
_shelx_estimated_absorpt_T_max   0.196
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 1 3 0.0955
2 3 3 0.1785
-1 3 8 0.1821
-2 -3 -3 0.1939
0 5 -2 0.2031
3 0 6 0.1524
4 -4 -2 0.1779
-3 5 -1 0.2490
1 -4 10 0.1796
1 -4 -7 0.1942
-1 4 -9 0.2396
0 0 11 0.1277
-1 0 -12 0.1582
4 0 -8 0.0756
1 -5 1 0.1662
4 0 -4 0.1008
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.9969 0.9950 2.9900 0.1597 0.8639 -0.1282
1.9921 3.0059 2.9918 0.5854 -0.6737 -0.3705
-1.0067 3.0034 7.9831 0.8550 0.0226 -0.2664
-1.9921 -3.0059 -2.9918 -0.5854 0.6737 0.3705
-0.0035 5.0003 -2.0097 0.2870 -0.3376 -0.8640
2.9915 0.0085 5.9968 0.5962 -0.7065 0.2131
3.9992 -3.9952 -1.9840 -0.3477 -0.6612 0.6408
-2.9996 4.9956 -1.0141 0.2417 0.3624 -0.8752
0.9957 -3.9939 9.9998 0.4729 0.0287 0.9468
1.0070 -4.0031 -6.9818 -0.8652 0.0444 0.4565
-0.9963 3.9944 -9.0008 -0.3942 -0.0296 -0.9180
-0.0073 0.0060 10.9881 0.8659 -0.0101 0.3172
-0.9905 -0.0083 -11.9881 -0.9859 0.2447 -0.3594
3.9993 0.0026 -7.9870 -0.4644 -0.9272 -0.1773
1.0026 -4.9991 1.0119 -0.3244 0.1049 0.8485
3.9966 0.0048 -3.9913 -0.1496 -0.9309 -0.0619
_exptl_absorpt_correction_T_min  0.054
_exptl_absorpt_correction_T_max  0.530
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.731
_oxdiff_exptl_absorpt_empirical_full_max 1.518
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            34501
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.819
_diffrn_reflns_theta_max         73.177
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4091
_reflns_number_gt                4086
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0516P)²+1.1157P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4091
_refine_ls_number_parameters     225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0845
_refine_ls_wR_factor_gt          0.0845
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.62228(2) 0.55238(2) 0.68873(2) 0.02183(9) Uani 1 1 d . . . . .
Si1 Si 0.54063(13) 0.39523(11) 0.84471(4) 0.02667(18) Uani 1 1 d . . . . .
Si2 Si 0.81441(12) 0.76613(11) 0.85042(5) 0.02563(18) Uani 1 1 d . . . . .
O1 O 0.3386(3) 0.3483(3) 0.66721(11) 0.0249(4) Uani 1 1 d . . . . .
F2 F 0.2196(3) 0.1034(2) 0.54232(11) 0.0390(5) Uani 1 1 d . . . . .
F1 F 0.4208(3) 0.3509(3) 0.52824(11) 0.0401(5) Uani 1 1 d . . . . .
F4 F -0.0407(3) 0.0809(3) 0.63120(13) 0.0457(5) Uani 1 1 d . . . . .
F6 F -0.0589(3) 0.3077(3) 0.68264(12) 0.0430(5) Uani 1 1 d . . . . .
F3 F 0.0977(4) 0.2591(3) 0.47924(11) 0.0408(5) Uani 1 1 d . . . . .
F5 F -0.1733(3) 0.2285(3) 0.56781(13) 0.0480(5) Uani 1 1 d . . . . .
N2 N 0.6501(4) 0.5706(3) 0.80172(13) 0.0240(5) Uani 1 1 d . . . . .
N1 N 0.3537(4) 0.6639(3) 0.65439(13) 0.0238(5) Uani 1 1 d . . . . .
C1 C 0.1952(4) 0.3472(4) 0.60947(16) 0.0229(6) Uani 1 1 d . . . . .
C5 C 0.2302(5) 0.2618(4) 0.53931(17) 0.0281(6) Uani 1 1 d . . . . .
C2 C 0.2025(5) 0.5301(4) 0.59649(17) 0.0276(6) Uani 1 1 d . . . . .
H2A H 0.240456 0.552704 0.548651 0.033 Uiso 1 1 calc R U . . .
H2B H 0.063736 0.534169 0.595295 0.033 Uiso 1 1 calc R U . . .
C16 C 0.8737(5) 0.9277(4) 0.7862(2) 0.0364(7) Uani 1 1 d . . . . .
H16A H 0.943640 0.893599 0.750036 0.055 Uiso 1 1 calc R U . . .
H16B H 0.963493 1.039363 0.813686 0.055 Uiso 1 1 calc R U . . .
H16C H 0.744811 0.934439 0.761425 0.055 Uiso 1 1 calc R U . . .
C6 C -0.0223(5) 0.2389(5) 0.62267(18) 0.0331(7) Uani 1 1 d . . . . .
C4 C 0.2616(5) 0.6859(4) 0.71833(18) 0.0298(6) Uani 1 1 d . . . . .
H4A H 0.360503 0.782314 0.753583 0.045 Uiso 1 1 calc R U . . .
H4B H 0.227690 0.581995 0.741098 0.045 Uiso 1 1 calc R U . . .
H4C H 0.135632 0.707998 0.702719 0.045 Uiso 1 1 calc R U . . .
C3 C 0.4232(5) 0.8264(4) 0.62395(19) 0.0337(7) Uani 1 1 d . . . . .
H3A H 0.303146 0.854093 0.605275 0.051 Uiso 1 1 calc R U . . .
H3B H 0.494663 0.814521 0.584199 0.051 Uiso 1 1 calc R U . . .
H3C H 0.517522 0.917909 0.662278 0.051 Uiso 1 1 calc R U . . .
C14 C 1.0720(5) 0.7698(5) 0.8951(2) 0.0386(8) Uani 1 1 d . . . . .
H14A H 1.055172 0.703222 0.935573 0.058 Uiso 1 1 calc R U . . .
H14B H 1.164597 0.887746 0.913696 0.058 Uiso 1 1 calc R U . . .
H14C H 1.130962 0.720352 0.859450 0.058 Uiso 1 1 calc R U . . .
C11 C 0.2814(5) 0.3794(5) 0.8632(2) 0.0357(7) Uani 1 1 d . . . . .
H11A H 0.294087 0.486337 0.891348 0.054 Uiso 1 1 calc R U . . .
H11B H 0.229790 0.285398 0.890957 0.054 Uiso 1 1 calc R U . . .
H11C H 0.184697 0.358124 0.816880 0.054 Uiso 1 1 calc R U . . .
C12 C 0.5127(7) 0.1910(5) 0.7900(2) 0.0398(8) Uani 1 1 d . . . . .
H12A H 0.411984 0.169174 0.744700 0.060 Uiso 1 1 calc R U . . .
H12B H 0.464993 0.097141 0.818207 0.060 Uiso 1 1 calc R U . . .
H12C H 0.646462 0.199568 0.778471 0.060 Uiso 1 1 calc R U . . .
C13 C 0.7071(7) 0.4054(6) 0.9342(2) 0.0461(9) Uani 1 1 d . . . . .
H13A H 0.841590 0.406884 0.926142 0.069 Uiso 1 1 calc R U . . .
H13B H 0.640118 0.305472 0.956902 0.069 Uiso 1 1 calc R U . . .
H13C H 0.726660 0.509212 0.966362 0.069 Uiso 1 1 calc R U . . .
C15 C 0.6960(6) 0.8451(5) 0.9210(2) 0.0421(8) Uani 1 1 d . . . . .
H15A H 0.564278 0.849552 0.897780 0.063 Uiso 1 1 calc R U . . .
H15B H 0.789525 0.959477 0.944603 0.063 Uiso 1 1 calc R U . . .
H15C H 0.672118 0.767793 0.957522 0.063 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 O1 2.086(2) . ?
Sn1 N2 2.088(2) . ?
Sn1 N1 2.431(2) . ?
Si1 N2 1.742(3) . ?
Si1 C12 1.871(4) . ?
Si1 C13 1.875(4) . ?
Si1 C11 1.875(4) . ?
Si2 N2 1.732(3) . ?
Si2 C15 1.868(4) . ?
Si2 C14 1.872(4) . ?
Si2 C16 1.877(4) . ?
O1 C1 1.363(3) . ?
F2 C5 1.325(4) . ?
F1 C5 1.347(4) . ?
F4 C6 1.326(4) . ?
F6 C6 1.327(4) . ?
F3 C5 1.345(4) . ?
F5 C6 1.338(4) . ?
N1 C4 1.478(4) . ?
N1 C2 1.482(4) . ?
N1 C3 1.484(4) . ?
C1 C5 1.546(4) . ?
C1 C6 1.555(4) . ?
C1 C2 1.574(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
O1 Sn1 N2 94.26(9) . . ?
O1 Sn1 N1 72.13(8) . . ?
N2 Sn1 N1 102.31(9) . . ?
N2 Si1 C12 111.90(15) . . ?
N2 Si1 C13 111.83(17) . . ?
C12 Si1 C13 104.84(19) . . ?
N2 Si1 C11 111.74(15) . . ?
C12 Si1 C11 108.85(18) . . ?
C13 Si1 C11 107.33(19) . . ?
N2 Si2 C15 112.19(16) . . ?
N2 Si2 C14 114.19(16) . . ?
C15 Si2 C14 108.69(18) . . ?
N2 Si2 C16 109.10(14) . . ?
C15 Si2 C16 107.25(19) . . ?
C14 Si2 C16 104.96(17) . . ?
C1 O1 Sn1 117.38(17) . . ?
Si2 N2 Si1 121.91(14) . . ?
Si2 N2 Sn1 115.26(13) . . ?
Si1 N2 Sn1 122.43(13) . . ?
C4 N1 C2 111.4(2) . . ?
C4 N1 C3 109.6(3) . . ?
C2 N1 C3 108.3(2) . . ?
C4 N1 Sn1 109.15(18) . . ?
C2 N1 Sn1 103.66(17) . . ?
C3 N1 Sn1 114.66(19) . . ?
O1 C1 C5 109.3(2) . . ?
O1 C1 C6 108.3(2) . . ?
C5 C1 C6 108.3(2) . . ?
O1 C1 C2 113.7(2) . . ?
C5 C1 C2 107.7(2) . . ?
C6 C1 C2 109.4(3) . . ?
F2 C5 F3 107.6(3) . . ?
F2 C5 F1 106.5(3) . . ?
F3 C5 F1 106.3(3) . . ?
F2 C5 C1 113.6(3) . . ?
F3 C5 C1 113.2(3) . . ?
F1 C5 C1 109.2(2) . . ?
N1 C2 C1 111.6(2) . . ?
N1 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F4 C6 F6 107.2(3) . . ?
F4 C6 F5 107.2(3) . . ?
F6 C6 F5 107.1(3) . . ?
F4 C6 C1 112.2(3) . . ?
F6 C6 C1 110.4(3) . . ?
F5 C6 C1 112.4(3) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
C15 Si2 N2 Si1 -54.5(2) . . . . ?
C14 Si2 N2 Si1 69.8(2) . . . . ?
C16 Si2 N2 Si1 -173.18(18) . . . . ?
C15 Si2 N2 Sn1 132.70(18) . . . . ?
C14 Si2 N2 Sn1 -103.07(18) . . . . ?
C16 Si2 N2 Sn1 13.99(19) . . . . ?
C12 Si1 N2 Si2 -145.28(19) . . . . ?
C13 Si1 N2 Si2 -28.0(2) . . . . ?
C11 Si1 N2 Si2 92.4(2) . . . . ?
C12 Si1 N2 Sn1 27.0(2) . . . . ?
C13 Si1 N2 Sn1 144.32(19) . . . . ?
C11 Si1 N2 Sn1 -95.33(19) . . . . ?
Sn1 O1 C1 C5 86.6(2) . . . . ?
Sn1 O1 C1 C6 -155.6(2) . . . . ?
Sn1 O1 C1 C2 -33.8(3) . . . . ?
O1 C1 C5 F2 58.5(3) . . . . ?
C6 C1 C5 F2 -59.3(3) . . . . ?
C2 C1 C5 F2 -177.5(3) . . . . ?
O1 C1 C5 F3 -178.5(2) . . . . ?
C6 C1 C5 F3 63.7(3) . . . . ?
C2 C1 C5 F3 -54.5(3) . . . . ?
O1 C1 C5 F1 -60.3(3) . . . . ?
C6 C1 C5 F1 -178.0(3) . . . . ?
C2 C1 C5 F1 63.7(3) . . . . ?
C4 N1 C2 C1 -84.9(3) . . . . ?
C3 N1 C2 C1 154.5(3) . . . . ?
Sn1 N1 C2 C1 32.3(3) . . . . ?
O1 C1 C2 N1 -4.9(4) . . . . ?
C5 C1 C2 N1 -126.2(3) . . . . ?
C6 C1 C2 N1 116.2(3) . . . . ?
O1 C1 C6 F4 -58.0(3) . . . . ?
C5 C1 C6 F4 60.4(3) . . . . ?
C2 C1 C6 F4 177.6(3) . . . . ?
O1 C1 C6 F6 61.4(3) . . . . ?
C5 C1 C6 F6 179.9(3) . . . . ?
C2 C1 C6 F6 -62.9(3) . . . . ?
O1 C1 C6 F5 -179.0(3) . . . . ?
C5 C1 C6 F5 -60.6(4) . . . . ?
C2 C1 C6 F5 56.6(4) . . . . ?

_refine_diff_density_max         1.927
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.106



